Sample records for acemd accelerating bio-molecular

  1. AceCloud: Molecular Dynamics Simulations in the Cloud.

    PubMed

    Harvey, M J; De Fabritiis, G

    2015-05-26

    We present AceCloud, an on-demand service for molecular dynamics simulations. AceCloud is designed to facilitate the secure execution of large ensembles of simulations on an external cloud computing service (currently Amazon Web Services). The AceCloud client, integrated into the ACEMD molecular dynamics package, provides an easy-to-use interface that abstracts all aspects of interaction with the cloud services. This gives the user the experience that all simulations are running on their local machine, minimizing the learning curve typically associated with the transition to using high performance computing services.

  2. Bio-Mimetic Sensors Based on Molecularly Imprinted Membranes

    PubMed Central

    Algieri, Catia; Drioli, Enrico; Guzzo, Laura; Donato, Laura

    2014-01-01

    An important challenge for scientific research is the production of artificial systems able to mimic the recognition mechanisms occurring at the molecular level in living systems. A valid contribution in this direction resulted from the development of molecular imprinting. By means of this technology, selective molecular recognition sites are introduced in a polymer, thus conferring it bio-mimetic properties. The potential applications of these systems include affinity separations, medical diagnostics, drug delivery, catalysis, etc. Recently, bio-sensing systems using molecularly imprinted membranes, a special form of imprinted polymers, have received the attention of scientists in various fields. In these systems imprinted membranes are used as bio-mimetic recognition elements which are integrated with a transducer component. The direct and rapid determination of an interaction between the recognition element and the target analyte (template) was an encouraging factor for the development of such systems as alternatives to traditional bio-assay methods. Due to their high stability, sensitivity and specificity, bio-mimetic sensors-based membranes are used for environmental, food, and clinical uses. This review deals with the development of molecularly imprinted polymers and their different preparation methods. Referring to the last decades, the application of these membranes as bio-mimetic sensor devices will be also reported. PMID:25196110

  3. A bio-molecular inspired electronic architecture: bio-based device concepts for enhanced sensing (Invited Paper)

    NASA Astrophysics Data System (ADS)

    Woolard, Dwight L.; Luo, Ying; Gelmont, Boris L.; Globus, Tatiana; Jensen, James O.

    2005-05-01

    A biological(bio)-molecular inspired electronic architecture is presented that offers the potential for defining nanoscale sensor platforms with enhanced capabilities for sensing terahertz (THz) frequency bio-signatures. This architecture makes strategic use of integrated biological elements to enable communication and high-level function within densely-packed nanoelectronic systems. In particular, this architecture introduces a new paradigm for establishing hybrid Electro-THz-Optical (ETO) communication channels where the THz-frequency spectral characteristics that are uniquely associated with the embedded bio-molecules are utilized directly. Since the functionality of this architecture is built upon the spectral characteristics of bio-molecules, this immediately allows for defining new methods for enhanced sensing of THz bio-signatures. First, this integrated sensor concept greatly facilitates the collection of THz bio-signatures associated with embedded bio-molecules via interactions with the time-dependent signals propagating through the nanoelectronic circuit. Second, it leads to a new Multi-State Spectral Sensing (MS3) approach where bio-signature information can be collected from multiple metastable state conformations. This paper will also introduce a new class of prototype devices that utilize THz-sensitive bio-molecules to achieve molecular-level sensing and functionality. Here, new simulation results are presented for a class of bio-molecular components that exhibit the prescribed type of ETO characteristics required for realizing integrated sensor platforms. Most noteworthy, this research derives THz spectral bio-signatures for organic molecules that are amenable to photo-induced metastable-state conformations and establishes an initial scientific foundation and design blueprint for an enhanced THz bio-signature sensing capability.

  4. SketchBio: a scientist's 3D interface for molecular modeling and animation.

    PubMed

    Waldon, Shawn M; Thompson, Peter M; Hahn, Patrick J; Taylor, Russell M

    2014-10-30

    Because of the difficulties involved in learning and using 3D modeling and rendering software, many scientists hire programmers or animators to create models and animations. This both slows the discovery process and provides opportunities for miscommunication. Working with multiple collaborators, a tool was developed (based on a set of design goals) to enable them to directly construct models and animations. SketchBio is presented, a tool that incorporates state-of-the-art bimanual interaction and drop shadows to enable rapid construction of molecular structures and animations. It includes three novel features: crystal-by-example, pose-mode physics, and spring-based layout that accelerate operations common in the formation of molecular models. Design decisions and their consequences are presented, including cases where iterative design was required to produce effective approaches. The design decisions, novel features, and inclusion of state-of-the-art techniques enabled SketchBio to meet all of its design goals. These features and decisions can be incorporated into existing and new tools to improve their effectiveness.

  5. Bio-functions and molecular carbohydrate structure association study in forage with different source origins revealed using non-destructive vibrational molecular spectroscopy techniques

    NASA Astrophysics Data System (ADS)

    Ji, Cuiying; Zhang, Xuewei; Yan, Xiaogang; Mostafizar Rahman, M.; Prates, Luciana L.; Yu, Peiqiang

    2017-08-01

    The objectives of this study were to: 1) investigate forage carbohydrate molecular structure profiles; 2) bio-functions in terms of CHO rumen degradation characteristics and hourly effective degradation ratio of N to OM (HEDN/OM), and 3) quantify interactive association between molecular structures, bio-functions and nutrient availability. The vibrational molecular spectroscopy was applied to investigate the structure feature on a molecular basis. Two sourced-origin alfalfa forages were used as modeled forages. The results showed that the carbohydrate molecular structure profiles were highly linked to the bio-functions in terms of rumen degradation characteristics and hourly effective degradation ratio. The molecular spectroscopic technique can be used to detect forage carbohydrate structure features on a molecular basis and can be used to study interactive association between forage molecular structure and bio-functions.

  6. Molecular dynamics investigations of BioH protein substrate specificity for biotin synthesis.

    PubMed

    Xue, Qiao; Cui, Ying-Lu; Zheng, Qing-Chuan; Zhang, Hong-Xing

    2016-05-01

    BioH, an enzyme of biotin synthesis, plays an important role in fatty acid synthesis which assembles the pimelate moiety. Pimeloyl-acyl carrier protein (ACP) methyl ester, which is long known to be a biotin precursor, is the physiological substrate of BioH. Azelayl methyl ester, which has a longer chain than pimeloyl methyl ester, conjugated to ACP is also indeed accepted by BioH with very low rate of hydrolysis. To date, the substrate specificity for BioH and the molecular origin for the experimentally observed rate changes of hydrolysis by the chain elongation have remained elusive. To this end, we have investigated chain elongation effects on the structures by using the fully atomistic molecular dynamics simulations combined with binding free energy calculations. The results indicate that the substrate specificity is determined by BioH together with ACP. The added two methylenes would increase the structural flexibility by protein motions at the interface of ACP and BioH, instead of making steric clashes with the side chains of the BioH hydrophobic cavity. On the other hand, the slower hydrolysis of azelayl substrate is suggested to be associated with the loose of contacts between BioH and ACP, and with the lost electrostatic interactions of two ionic/hydrogen bonding networks at the interface of the two proteins. The present study provides important insights into the structure-function relationships of the complex of BioH with pimeloyl-ACP methyl ester, which could contribute to further understanding about the mechanism of the biotin synthetic pathway, including the catalytic role of BioH.

  7. Debugging Nano-Bio Interfaces: Systematic Strategies to Accelerate Clinical Translation of Nanotechnologies.

    PubMed

    Mahmoudi, Morteza

    2018-03-17

    Despite considerable efforts in the field of nanomedicine that have been made by researchers, funding agencies, entrepreneurs, and the media, fewer nanoparticle (NP) technologies than expected have made it to clinical trials. The wide gap between the efforts and effective clinical translation is, at least in part, due to multiple overlooked factors in both in vitro and in vivo environments, a poor understanding of the nano-bio interface, and misinterpretation of the data collected in vitro, all of which reduce the accuracy of predictions regarding the NPs' fate and safety in humans. To minimize this bench-to-clinic gap, which may accelerate successful clinical translation of NPs, this opinion paper aims to introduce strategies for systematic debugging of nano-bio interfaces in the current literature. Copyright © 2018 Elsevier Ltd. All rights reserved.

  8. The BioC-BioGRID corpus: full text articles annotated for curation of protein–protein and genetic interactions

    PubMed Central

    Kim, Sun; Chatr-aryamontri, Andrew; Chang, Christie S.; Oughtred, Rose; Rust, Jennifer; Wilbur, W. John; Comeau, Donald C.; Dolinski, Kara; Tyers, Mike

    2017-01-01

    A great deal of information on the molecular genetics and biochemistry of model organisms has been reported in the scientific literature. However, this data is typically described in free text form and is not readily amenable to computational analyses. To this end, the BioGRID database systematically curates the biomedical literature for genetic and protein interaction data. This data is provided in a standardized computationally tractable format and includes structured annotation of experimental evidence. BioGRID curation necessarily involves substantial human effort by expert curators who must read each publication to extract the relevant information. Computational text-mining methods offer the potential to augment and accelerate manual curation. To facilitate the development of practical text-mining strategies, a new challenge was organized in BioCreative V for the BioC task, the collaborative Biocurator Assistant Task. This was a non-competitive, cooperative task in which the participants worked together to build BioC-compatible modules into an integrated pipeline to assist BioGRID curators. As an integral part of this task, a test collection of full text articles was developed that contained both biological entity annotations (gene/protein and organism/species) and molecular interaction annotations (protein–protein and genetic interactions (PPIs and GIs)). This collection, which we call the BioC-BioGRID corpus, was annotated by four BioGRID curators over three rounds of annotation and contains 120 full text articles curated in a dataset representing two major model organisms, namely budding yeast and human. The BioC-BioGRID corpus contains annotations for 6409 mentions of genes and their Entrez Gene IDs, 186 mentions of organism names and their NCBI Taxonomy IDs, 1867 mentions of PPIs and 701 annotations of PPI experimental evidence statements, 856 mentions of GIs and 399 annotations of GI evidence statements. The purpose, characteristics and possible future

  9. GPU-Accelerated Molecular Modeling Coming Of Age

    PubMed Central

    Stone, John E.; Hardy, David J.; Ufimtsev, Ivan S.

    2010-01-01

    Graphics processing units (GPUs) have traditionally been used in molecular modeling solely for visualization of molecular structures and animation of trajectories resulting from molecular dynamics simulations. Modern GPUs have evolved into fully programmable, massively parallel co-processors that can now be exploited to accelerate many scientific computations, typically providing about one order of magnitude speedup over CPU code and in special cases providing speedups of two orders of magnitude. This paper surveys the development of molecular modeling algorithms that leverage GPU computing, the advances already made and remaining issues to be resolved, and the continuing evolution of GPU technology that promises to become even more useful to molecular modeling. Hardware acceleration with commodity GPUs is expected to benefit the overall computational biology community by bringing teraflops performance to desktop workstations and in some cases potentially changing what were formerly batch-mode computational jobs into interactive tasks. PMID:20675161

  10. Scanning number and brightness yields absolute protein concentrations in live cells: a crucial parameter controlling functional bio-molecular interaction networks.

    PubMed

    Papini, Christina; Royer, Catherine A

    2018-02-01

    Biological function results from properly timed bio-molecular interactions that transduce external or internal signals, resulting in any number of cellular fates, including triggering of cell-state transitions (division, differentiation, transformation, apoptosis), metabolic homeostasis and adjustment to changing physical or nutritional environments, amongst many more. These bio-molecular interactions can be modulated by chemical modifications of proteins, nucleic acids, lipids and other small molecules. They can result in bio-molecular transport from one cellular compartment to the other and often trigger specific enzyme activities involved in bio-molecular synthesis, modification or degradation. Clearly, a mechanistic understanding of any given high level biological function requires a quantitative characterization of the principal bio-molecular interactions involved and how these may change dynamically. Such information can be obtained using fluctation analysis, in particular scanning number and brightness, and used to build and test mechanistic models of the functional network to define which characteristics are the most important for its regulation.

  11. GPU-accelerated molecular modeling coming of age.

    PubMed

    Stone, John E; Hardy, David J; Ufimtsev, Ivan S; Schulten, Klaus

    2010-09-01

    Graphics processing units (GPUs) have traditionally been used in molecular modeling solely for visualization of molecular structures and animation of trajectories resulting from molecular dynamics simulations. Modern GPUs have evolved into fully programmable, massively parallel co-processors that can now be exploited to accelerate many scientific computations, typically providing about one order of magnitude speedup over CPU code and in special cases providing speedups of two orders of magnitude. This paper surveys the development of molecular modeling algorithms that leverage GPU computing, the advances already made and remaining issues to be resolved, and the continuing evolution of GPU technology that promises to become even more useful to molecular modeling. Hardware acceleration with commodity GPUs is expected to benefit the overall computational biology community by bringing teraflops performance to desktop workstations and in some cases potentially changing what were formerly batch-mode computational jobs into interactive tasks. (c) 2010 Elsevier Inc. All rights reserved.

  12. PyBioMed: a python library for various molecular representations of chemicals, proteins and DNAs and their interactions.

    PubMed

    Dong, Jie; Yao, Zhi-Jiang; Zhang, Lin; Luo, Feijun; Lin, Qinlu; Lu, Ai-Ping; Chen, Alex F; Cao, Dong-Sheng

    2018-03-20

    With the increasing development of biotechnology and informatics technology, publicly available data in chemistry and biology are undergoing explosive growth. Such wealthy information in these data needs to be extracted and transformed to useful knowledge by various data mining methods. Considering the amazing rate at which data are accumulated in chemistry and biology fields, new tools that process and interpret large and complex interaction data are increasingly important. So far, there are no suitable toolkits that can effectively link the chemical and biological space in view of molecular representation. To further explore these complex data, an integrated toolkit for various molecular representation is urgently needed which could be easily integrated with data mining algorithms to start a full data analysis pipeline. Herein, the python library PyBioMed is presented, which comprises functionalities for online download for various molecular objects by providing different IDs, the pretreatment of molecular structures, the computation of various molecular descriptors for chemicals, proteins, DNAs and their interactions. PyBioMed is a feature-rich and highly customized python library used for the characterization of various complex chemical and biological molecules and interaction samples. The current version of PyBioMed could calculate 775 chemical descriptors and 19 kinds of chemical fingerprints, 9920 protein descriptors based on protein sequences, more than 6000 DNA descriptors from nucleotide sequences, and interaction descriptors from pairwise samples using three different combining strategies. Several examples and five real-life applications were provided to clearly guide the users how to use PyBioMed as an integral part of data analysis projects. By using PyBioMed, users are able to start a full pipelining from getting molecular data, pretreating molecules, molecular representation to constructing machine learning models conveniently. PyBioMed provides

  13. Final Report: Conceptual Design of an Electron Accelerator for Bio-Solid Waste Treatment

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Cooper, Charles

    Several studies have identified electron beam (EB) irradiation of municipal wastewater and bio-solids as an effective and promising approach to the environmental remediation of the enormous quantities of human waste created by a growing world-wide population and increased urbanization. However, despite the technical success of experimental and pilot programs over the last several decades, the technique is still not in commercial use anywhere in the world. In addition, the report also identifies the need for “Financial and infrastructure participation from a utility for demonstration project” and “Education and awareness of safety of utilizing electron beam technology” as two additional roadblocksmore » preventing technology adoption of EB treatment for bio-solids. In this concept design, we begin to address these barriers by working with Metropolitan Water Reclamation District of Greater Chicago (MWRD) and by the applying the latest accelerator technologies developed at Fermilab and within the DOE Office of Science laboratory complex.« less

  14. Remediation of Cu metal-induced accelerated Fenton reaction by potato peels bio-sorbent.

    PubMed

    Azmat, Rafia; Moin, Sumeira; Saleem, Ailyan

    2016-12-01

    This article has allied exposure to Ecological Particulate Matter (EPM) and its remediation using potato peel surface (PPC) bio-sorbent on two important edible crops Spinacia oleracea and Luffa acutangula. Fenton reaction acceleration was one of the major stress oxidation reactions as a consequence of iron and copper toxicity, which involve in the formation of hydroxyl radical (OH) through EPM. Results showed that the oxidative stress encouraged by Cu in both species that recruits the degradation of photosynthetic pigments, initiating decline in growth, reduced leaf area and degrade proteins. The plants were cultivated in natural environmental condition in three pots with three replicates like (a) control, (b) Cu treated and (c) treated water. Oxidative stress initiated by metal activity in Cu accumulated plant (b) were controlled, through bio-sorption of metal from contaminated water using PPC; arranged at laboratory scale. The acceleration of Fenton reaction was verified in terms of OH radical generation. These radicals were tested in aqueous extract of leaves of three types of plants via benzoic acid. The benzoic acid acts as a scavenger of OH radical due to which the decarboxylation of benzoic acid cured. Observation on (b) showed more rapid decarboxylation as compared to other plants which showed that Cu activity was much higher in (b) as compared to (a) and (c). The rapid decarboxylation of benzoic acid and lower chlorophyll contents in (b) suggest that Fenton reaction system was much enhanced by Cu-O and Fe-O chemistry that was successfully controlled by PPC which results in restoring the metabolic pathway and nullifying oxidative stress in (c).

  15. Quantitative investigation of free radicals in bio-oil and their potential role in condensed-phase polymerization.

    PubMed

    Kim, Kwang Ho; Bai, Xianglan; Cady, Sarah; Gable, Preston; Brown, Robert C

    2015-03-01

    We report on the quantitative analysis of free radicals in bio-oils produced from pyrolysis of cellulose, organosolv lignin, and corn stover by EPR spectroscopy. Also, we investigated their potential role in condensed-phase polymerization. Bio-oils produced from lignin and cellulose show clear evidence of homolytic cleavage reactions during pyrolysis that produce free radicals. The concentration of free radicals in lignin bio-oil was 7.5×10(20)  spin g(-1), which was 375 and 138 times higher than free-radical concentrations in bio-oil from cellulose and corn stover. Pyrolytic lignin had the highest concentration in free radicals, which could be a combination of carbon-centered (benzyl radicals) and oxygen-centered (phenoxy radicals) organic species because they are delocalized in a π system. Free-radical concentrations did not change during accelerated aging tests despite increases in molecular weight of bio-oils, suggesting that free radicals in condensed bio-oils are stable. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Bio-AIMS Collection of Chemoinformatics Web Tools based on Molecular Graph Information and Artificial Intelligence Models.

    PubMed

    Munteanu, Cristian R; Gonzalez-Diaz, Humberto; Garcia, Rafael; Loza, Mabel; Pazos, Alejandro

    2015-01-01

    The molecular information encoding into molecular descriptors is the first step into in silico Chemoinformatics methods in Drug Design. The Machine Learning methods are a complex solution to find prediction models for specific biological properties of molecules. These models connect the molecular structure information such as atom connectivity (molecular graphs) or physical-chemical properties of an atom/group of atoms to the molecular activity (Quantitative Structure - Activity Relationship, QSAR). Due to the complexity of the proteins, the prediction of their activity is a complicated task and the interpretation of the models is more difficult. The current review presents a series of 11 prediction models for proteins, implemented as free Web tools on an Artificial Intelligence Model Server in Biosciences, Bio-AIMS (http://bio-aims.udc.es/TargetPred.php). Six tools predict protein activity, two models evaluate drug - protein target interactions and the other three calculate protein - protein interactions. The input information is based on the protein 3D structure for nine models, 1D peptide amino acid sequence for three tools and drug SMILES formulas for two servers. The molecular graph descriptor-based Machine Learning models could be useful tools for in silico screening of new peptides/proteins as future drug targets for specific treatments.

  17. BioFrameNet: A FrameNet Extension to the Domain of Molecular Biology

    ERIC Educational Resources Information Center

    Dolbey, Andrew Eric

    2009-01-01

    In this study I introduce BioFrameNet, an extension of the Berkeley FrameNet lexical database to the domain of molecular biology. I examine the syntactic and semantic combinatorial possibilities exhibited in the lexical items used in this domain in order to get a better understanding of the grammatical properties of the language used in scientific…

  18. Gaussian Accelerated Molecular Dynamics in NAMD

    PubMed Central

    2016-01-01

    Gaussian accelerated molecular dynamics (GaMD) is a recently developed enhanced sampling technique that provides efficient free energy calculations of biomolecules. Like the previous accelerated molecular dynamics (aMD), GaMD allows for “unconstrained” enhanced sampling without the need to set predefined collective variables and so is useful for studying complex biomolecular conformational changes such as protein folding and ligand binding. Furthermore, because the boost potential is constructed using a harmonic function that follows Gaussian distribution in GaMD, cumulant expansion to the second order can be applied to recover the original free energy profiles of proteins and other large biomolecules, which solves a long-standing energetic reweighting problem of the previous aMD method. Taken together, GaMD offers major advantages for both unconstrained enhanced sampling and free energy calculations of large biomolecules. Here, we have implemented GaMD in the NAMD package on top of the existing aMD feature and validated it on three model systems: alanine dipeptide, the chignolin fast-folding protein, and the M3 muscarinic G protein-coupled receptor (GPCR). For alanine dipeptide, while conventional molecular dynamics (cMD) simulations performed for 30 ns are poorly converged, GaMD simulations of the same length yield free energy profiles that agree quantitatively with those of 1000 ns cMD simulation. Further GaMD simulations have captured folding of the chignolin and binding of the acetylcholine (ACh) endogenous agonist to the M3 muscarinic receptor. The reweighted free energy profiles are used to characterize the protein folding and ligand binding pathways quantitatively. GaMD implemented in the scalable NAMD is widely applicable to enhanced sampling and free energy calculations of large biomolecules. PMID:28034310

  19. Gaussian Accelerated Molecular Dynamics in NAMD.

    PubMed

    Pang, Yui Tik; Miao, Yinglong; Wang, Yi; McCammon, J Andrew

    2017-01-10

    Gaussian accelerated molecular dynamics (GaMD) is a recently developed enhanced sampling technique that provides efficient free energy calculations of biomolecules. Like the previous accelerated molecular dynamics (aMD), GaMD allows for "unconstrained" enhanced sampling without the need to set predefined collective variables and so is useful for studying complex biomolecular conformational changes such as protein folding and ligand binding. Furthermore, because the boost potential is constructed using a harmonic function that follows Gaussian distribution in GaMD, cumulant expansion to the second order can be applied to recover the original free energy profiles of proteins and other large biomolecules, which solves a long-standing energetic reweighting problem of the previous aMD method. Taken together, GaMD offers major advantages for both unconstrained enhanced sampling and free energy calculations of large biomolecules. Here, we have implemented GaMD in the NAMD package on top of the existing aMD feature and validated it on three model systems: alanine dipeptide, the chignolin fast-folding protein, and the M 3 muscarinic G protein-coupled receptor (GPCR). For alanine dipeptide, while conventional molecular dynamics (cMD) simulations performed for 30 ns are poorly converged, GaMD simulations of the same length yield free energy profiles that agree quantitatively with those of 1000 ns cMD simulation. Further GaMD simulations have captured folding of the chignolin and binding of the acetylcholine (ACh) endogenous agonist to the M 3 muscarinic receptor. The reweighted free energy profiles are used to characterize the protein folding and ligand binding pathways quantitatively. GaMD implemented in the scalable NAMD is widely applicable to enhanced sampling and free energy calculations of large biomolecules.

  20. Micro structure processing on plastics by accelerated hydrogen molecular ions

    NASA Astrophysics Data System (ADS)

    Hayashi, H.; Hayakawa, S.; Nishikawa, H.

    2017-08-01

    A proton has 1836 times the mass of an electron and is the lightest nucleus to be used for accelerator in material modification. We can setup accelerator with the lowest acceleration voltage. It is preferable characteristics of Proton Beam Writer (PBW) for industrial applications. On the contrary ;proton; has the lowest charge among all nuclei and the potential impact to material is lowest. The object of this research is to improve productivity of the PBW for industry application focusing on hydrogen molecular ions. These ions are generated in the same ion source by ionizing hydrogen molecule. There is no specific ion source requested and it is suitable for industrial use. We demonstrated three dimensional (3D) multilevel micro structures on polyester base FPC (Flexible Printed Circuits) using proton, H2+ and H3+. The reactivity of hydrogen molecular ions is much higher than that of proton and coincident with the level of expectation. We can apply this result to make micro devices of 3D multilevel structures on FPC.

  1. In vivo molecular photoacoustic tomography of melanomas targeted by bio-conjugated gold nanocages

    PubMed Central

    Kim, Chulhong; Cho, Eun Chul; Chen, Jingyi; Song, Kwang Hyun; Au, Leslie; Favazza, Christopher; Zhang, Qiang; Cobley, Claire M.; Gao, Feng; Xia, Younan; Wang, Lihong V.

    2010-01-01

    Early diagnosis, accurate staging, and image-guided resection of melanomas remain crucial clinical objectives for improving patient survival and treatment outcomes. Conventional techniques cannot meet this demand because of the low sensitivity, low specificity, poor spatial resolution, shallow penetration, and/or ionizing radiation. Here we overcome such limitations by combining high-resolution photoacoustic tomography (PAT) with extraordinarily optical absorbing gold nanocages (AuNCs). When bio-conjugated with [Nle4,D-Phe7]-α-melanocyte-stimulating hormone, the AuNCs can serve as a novel contrast agent for in vivo molecular PAT of melanomas with both exquisite sensitivity and high specificity. The bio-conjugated AuNCs enhanced contrast ~300% more than the control, PEGylated AuNCs. The in vivo PAT quantification of the amount of AuNCs accumulated in melanomas was further validated with inductively coupled plasma mass spectrometry (ICP-MS). PMID:20731439

  2. Molecular simulations of self-assembling bio-inspired supramolecular systems and their connection to experiments

    PubMed Central

    Patmanidis, Ilias

    2018-01-01

    In bionanotechnology, the field of creating functional materials consisting of bio-inspired molecules, the function and shape of a nanostructure only appear through the assembly of many small molecules together. The large number of building blocks required to define a nanostructure combined with the many degrees of freedom in packing small molecules has long precluded molecular simulations, but recent advances in computational hardware as well as software have made classical simulations available to this strongly expanding field. Here, we review the state of the art in simulations of self-assembling bio-inspired supramolecular systems. We will first discuss progress in force fields, simulation protocols and enhanced sampling techniques using recent examples. Secondly, we will focus on efforts to enable the comparison of experimentally accessible observables and computational results. Experimental quantities that can be measured by microscopy, spectroscopy and scattering can be linked to simulation output either directly or indirectly, via quantum mechanical or semi-empirical techniques. Overall, we aim to provide an overview of the various computational approaches to understand not only the molecular architecture of nanostructures, but also the mechanism of their formation. PMID:29688238

  3. Harnessing the crowd to accelerate molecular medicine research.

    PubMed

    Smith, Robert J; Merchant, Raina M

    2015-07-01

    Crowdsourcing presents a novel approach to solving complex problems within molecular medicine. By leveraging the expertise of fellow scientists across the globe, broadcasting to and engaging the public for idea generation, harnessing a scalable workforce for quick data management, and fundraising for research endeavors, crowdsourcing creates novel opportunities for accelerating scientific progress. Copyright © 2015 Elsevier Ltd. All rights reserved.

  4. [Particle emission characteristics of diesel bus fueled with bio-diesel].

    PubMed

    Lou, Di-Ming; Chen, Feng; Hu, Zhi-Yuan; Tan, Pi-Qiang; Hu, Wei

    2013-10-01

    With the use of the Engine Exhaust Particle Sizer (EEPS), a study on the characteristics of particle emissions was carried out on a China-IV diesel bus fueled with blends of 5% , 10% , 20% , 50% bio-diesel transformed from restaurant waste oil and China-IV diesel (marked separately by BD5, BD10, BD20, BD50), pure bio-diesel (BD100) and pure diesel (BD0). The results indicated that particulate number (PN) and mass (PM) emissions of bio-diesel blends increased with the increase in bus speed and acceleration; with increasing bio-diesel content, particulate emissions displayed a relevant declining trend. In different speed ranges, the size distribution of particulate number emissions (PNSD) was bimodal; in different acceleration ranges, PNSD showed a gradual transition from bimodal shape to unimodal when bus operation was switched from decelerating to accelerating status. Bio-diesel blends with higher mixture ratios showed significant reduction in PN emissions for accumulated modes, and the particulate number emission peaks moved towards smaller sizes; but little change was obtained in PN emissions for nuclei modes; reduction also occurred in particle geometric diameter (Dg).

  5. Bio++: a set of C++ libraries for sequence analysis, phylogenetics, molecular evolution and population genetics.

    PubMed

    Dutheil, Julien; Gaillard, Sylvain; Bazin, Eric; Glémin, Sylvain; Ranwez, Vincent; Galtier, Nicolas; Belkhir, Khalid

    2006-04-04

    A large number of bioinformatics applications in the fields of bio-sequence analysis, molecular evolution and population genetics typically share input/output methods, data storage requirements and data analysis algorithms. Such common features may be conveniently bundled into re-usable libraries, which enable the rapid development of new methods and robust applications. We present Bio++, a set of Object Oriented libraries written in C++. Available components include classes for data storage and handling (nucleotide/amino-acid/codon sequences, trees, distance matrices, population genetics datasets), various input/output formats, basic sequence manipulation (concatenation, transcription, translation, etc.), phylogenetic analysis (maximum parsimony, markov models, distance methods, likelihood computation and maximization), population genetics/genomics (diversity statistics, neutrality tests, various multi-locus analyses) and various algorithms for numerical calculus. Implementation of methods aims at being both efficient and user-friendly. A special concern was given to the library design to enable easy extension and new methods development. We defined a general hierarchy of classes that allow the developer to implement its own algorithms while remaining compatible with the rest of the libraries. Bio++ source code is distributed free of charge under the CeCILL general public licence from its website http://kimura.univ-montp2.fr/BioPP.

  6. Update of KDBI: Kinetic Data of Bio-molecular Interaction database

    PubMed Central

    Kumar, Pankaj; Han, B. C.; Shi, Z.; Jia, J.; Wang, Y. P.; Zhang, Y. T.; Liang, L.; Liu, Q. F.; Ji, Z. L.; Chen, Y. Z.

    2009-01-01

    Knowledge of the kinetics of biomolecular interactions is important for facilitating the study of cellular processes and underlying molecular events, and is essential for quantitative study and simulation of biological systems. Kinetic Data of Bio-molecular Interaction database (KDBI) has been developed to provide information about experimentally determined kinetic data of protein–protein, protein–nucleic acid, protein–ligand, nucleic acid–ligand binding or reaction events described in the literature. To accommodate increasing demand for studying and simulating biological systems, numerous improvements and updates have been made to KDBI, including new ways to access data by pathway and molecule names, data file in System Biology Markup Language format, more efficient search engine, access to published parameter sets of simulation models of 63 pathways, and 2.3-fold increase of data (19 263 entries of 10 532 distinctive biomolecular binding and 11 954 interaction events, involving 2635 proteins/protein complexes, 847 nucleic acids, 1603 small molecules and 45 multi-step processes). KDBI is publically available at http://bidd.nus.edu.sg/group/kdbi/kdbi.asp. PMID:18971255

  7. Accelerated molecular dynamics: A promising and efficient simulation method for biomolecules

    NASA Astrophysics Data System (ADS)

    Hamelberg, Donald; Mongan, John; McCammon, J. Andrew

    2004-06-01

    Many interesting dynamic properties of biological molecules cannot be simulated directly using molecular dynamics because of nanosecond time scale limitations. These systems are trapped in potential energy minima with high free energy barriers for large numbers of computational steps. The dynamic evolution of many molecular systems occurs through a series of rare events as the system moves from one potential energy basin to another. Therefore, we have proposed a robust bias potential function that can be used in an efficient accelerated molecular dynamics approach to simulate the transition of high energy barriers without any advance knowledge of the location of either the potential energy wells or saddle points. In this method, the potential energy landscape is altered by adding a bias potential to the true potential such that the escape rates from potential wells are enhanced, which accelerates and extends the time scale in molecular dynamics simulations. Our definition of the bias potential echoes the underlying shape of the potential energy landscape on the modified surface, thus allowing for the potential energy minima to be well defined, and hence properly sampled during the simulation. We have shown that our approach, which can be extended to biomolecules, samples the conformational space more efficiently than normal molecular dynamics simulations, and converges to the correct canonical distribution.

  8. Self-assembled molecular magnets on patterned silicon substrates: bridging bio-molecules with nanoelectronics.

    PubMed

    Chang, Chia-Ching; Sun, Kien Wen; Lee, Shang-Fan; Kan, Lou-Sing

    2007-04-01

    The paper reports the methods of preparing molecular magnets and patterning of the molecules on a semiconductor surface. A highly magnetically aligned metallothionein containing Mn and Cd (Mn,Cd-MT-2) is first synthesized, and the molecules are then placed into nanopores prepared on silicon (001) surfaces using electron beam lithography and reactive ion-etching techniques. We have observed the self-assemble growth of the MT molecules on the patterned Si surface such that the MT molecules have grown into rod or ring type three-dimensional nanostructures, depending on the patterned nanostructures on the surface. We also provide scanning electron microscopy, atomic force microscopy, and magnetic force microscope studies of the molecular nanostructures. This engineered molecule shows molecular magnetization and is biocompatible with conventional semiconductors. These features make Mn,Cd-MT-2 a good candidate for biological applications and sensing sources of new nanodevices. Using molecular self-assembly and topographical patterning of the semiconductor substrate, we can close the gap between bio-molecules and nanoelectronics built into the semiconductor chip.

  9. BioQueue: a novel pipeline framework to accelerate bioinformatics analysis.

    PubMed

    Yao, Li; Wang, Heming; Song, Yuanyuan; Sui, Guangchao

    2017-10-15

    With the rapid development of Next-Generation Sequencing, a large amount of data is now available for bioinformatics research. Meanwhile, the presence of many pipeline frameworks makes it possible to analyse these data. However, these tools concentrate mainly on their syntax and design paradigms, and dispatch jobs based on users' experience about the resources needed by the execution of a certain step in a protocol. As a result, it is difficult for these tools to maximize the potential of computing resources, and avoid errors caused by overload, such as memory overflow. Here, we have developed BioQueue, a web-based framework that contains a checkpoint before each step to automatically estimate the system resources (CPU, memory and disk) needed by the step and then dispatch jobs accordingly. BioQueue possesses a shell command-like syntax instead of implementing a new script language, which means most biologists without computer programming background can access the efficient queue system with ease. BioQueue is freely available at https://github.com/liyao001/BioQueue. The extensive documentation can be found at http://bioqueue.readthedocs.io. li_yao@outlook.com or gcsui@nefu.edu.cn. Supplementary data are available at Bioinformatics online. © The Author (2017). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com

  10. On the application of accelerated molecular dynamics to liquid water simulations.

    PubMed

    de Oliveira, César Augusto F; Hamelberg, Donald; McCammon, J Andrew

    2006-11-16

    Our group recently proposed a robust bias potential function that can be used in an efficient all-atom accelerated molecular dynamics (MD) approach to simulate the transition of high energy barriers without any advance knowledge of the potential-energy landscape. The main idea is to modify the potential-energy surface by adding a bias, or boost, potential in regions close to the local minima, such that all transitions rates are increased. By applying the accelerated MD simulation method to liquid water, we observed that this new simulation technique accelerates the molecular motion without losing its microscopic structure and equilibrium properties. Our results showed that the application of a small boost energy on the potential-energy surface significantly reduces the statistical inefficiency of the simulation while keeping all the other calculated properties unchanged. On the other hand, although aggressive acceleration of the dynamics simulation increases the self-diffusion coefficient of water molecules greatly and dramatically reduces the correlation time of the simulation, configurations representative of the true structure of liquid water are poorly sampled. Our results also showed the strength and robustness of this simulation technique, which confirm this approach as a very useful and promising tool to extend the time scale of the all-atom simulations of biological system with explicit solvent models. However, we should keep in mind that there is a compromise between the strength of the boost applied in the simulation and the reproduction of the ensemble average properties.

  11. Supernova Remnant Kes 17: An Efficient Cosmic Ray Accelerator inside a Molecular Cloud

    NASA Astrophysics Data System (ADS)

    Gelfand, Joseph D.; Castro, Daniel; Slane, Patrick O.; Temim, Tea; Hughes, John P.; Rakowski, Cara

    2013-11-01

    The supernova remnant Kes 17 (SNR G304.6+0.1) is one of a few but growing number of remnants detected across the electromagnetic spectrum. In this paper, we analyze recent radio, X-ray, and γ-ray observations of this object, determining that efficient cosmic ray acceleration is required to explain its broadband non-thermal spectrum. These observations also suggest that Kes 17 is expanding inside a molecular cloud, though our determination of its age depends on whether thermal conduction or clump evaporation is primarily responsible for its center-filled thermal X-ray morphology. Evidence for efficient cosmic ray acceleration in Kes 17 supports recent theoretical work concluding that the strong magnetic field, turbulence, and clumpy nature of molecular clouds enhance cosmic ray production in supernova remnants. While additional observations are needed to confirm this interpretation, further study of Kes 17 is important for understanding how cosmic rays are accelerated in supernova remnants.

  12. A GPU-accelerated immersive audio-visual framework for interaction with molecular dynamics using consumer depth sensors.

    PubMed

    Glowacki, David R; O'Connor, Michael; Calabró, Gaetano; Price, James; Tew, Philip; Mitchell, Thomas; Hyde, Joseph; Tew, David P; Coughtrie, David J; McIntosh-Smith, Simon

    2014-01-01

    With advances in computational power, the rapidly growing role of computational/simulation methodologies in the physical sciences, and the development of new human-computer interaction technologies, the field of interactive molecular dynamics seems destined to expand. In this paper, we describe and benchmark the software algorithms and hardware setup for carrying out interactive molecular dynamics utilizing an array of consumer depth sensors. The system works by interpreting the human form as an energy landscape, and superimposing this landscape on a molecular dynamics simulation to chaperone the motion of the simulated atoms, affecting both graphics and sonified simulation data. GPU acceleration has been key to achieving our target of 60 frames per second (FPS), giving an extremely fluid interactive experience. GPU acceleration has also allowed us to scale the system for use in immersive 360° spaces with an array of up to ten depth sensors, allowing several users to simultaneously chaperone the dynamics. The flexibility of our platform for carrying out molecular dynamics simulations has been considerably enhanced by wrappers that facilitate fast communication with a portable selection of GPU-accelerated molecular force evaluation routines. In this paper, we describe a 360° atmospheric molecular dynamics simulation we have run in a chemistry/physics education context. We also describe initial tests in which users have been able to chaperone the dynamics of 10-alanine peptide embedded in an explicit water solvent. Using this system, both expert and novice users have been able to accelerate peptide rare event dynamics by 3-4 orders of magnitude.

  13. Gaussian Accelerated Molecular Dynamics: Theory, Implementation, and Applications

    PubMed Central

    Miao, Yinglong; McCammon, J. Andrew

    2018-01-01

    A novel Gaussian Accelerated Molecular Dynamics (GaMD) method has been developed for simultaneous unconstrained enhanced sampling and free energy calculation of biomolecules. Without the need to set predefined reaction coordinates, GaMD enables unconstrained enhanced sampling of the biomolecules. Furthermore, by constructing a boost potential that follows a Gaussian distribution, accurate reweighting of GaMD simulations is achieved via cumulant expansion to the second order. The free energy profiles obtained from GaMD simulations allow us to identify distinct low energy states of the biomolecules and characterize biomolecular structural dynamics quantitatively. In this chapter, we present the theory of GaMD, its implementation in the widely used molecular dynamics software packages (AMBER and NAMD), and applications to the alanine dipeptide biomolecular model system, protein folding, biomolecular large-scale conformational transitions and biomolecular recognition. PMID:29720925

  14. Non-adiabatic molecular dynamics by accelerated semiclassical Monte Carlo

    DOE PAGES

    White, Alexander J.; Gorshkov, Vyacheslav N.; Tretiak, Sergei; ...

    2015-07-07

    Non-adiabatic dynamics, where systems non-radiatively transition between electronic states, plays a crucial role in many photo-physical processes, such as fluorescence, phosphorescence, and photoisomerization. Methods for the simulation of non-adiabatic dynamics are typically either numerically impractical, highly complex, or based on approximations which can result in failure for even simple systems. Recently, the Semiclassical Monte Carlo (SCMC) approach was developed in an attempt to combine the accuracy of rigorous semiclassical methods with the efficiency and simplicity of widely used surface hopping methods. However, while SCMC was found to be more efficient than other semiclassical methods, it is not yet as efficientmore » as is needed to be used for large molecular systems. Here, we have developed two new methods: the accelerated-SCMC and the accelerated-SCMC with re-Gaussianization, which reduce the cost of the SCMC algorithm up to two orders of magnitude for certain systems. In many cases shown here, the new procedures are nearly as efficient as the commonly used surface hopping schemes, with little to no loss of accuracy. This implies that these modified SCMC algorithms will be of practical numerical solutions for simulating non-adiabatic dynamics in realistic molecular systems.« less

  15. GPU-accelerated Tersoff potentials for massively parallel Molecular Dynamics simulations

    NASA Astrophysics Data System (ADS)

    Nguyen, Trung Dac

    2017-03-01

    The Tersoff potential is one of the empirical many-body potentials that has been widely used in simulation studies at atomic scales. Unlike pair-wise potentials, the Tersoff potential involves three-body terms, which require much more arithmetic operations and data dependency. In this contribution, we have implemented the GPU-accelerated version of several variants of the Tersoff potential for LAMMPS, an open-source massively parallel Molecular Dynamics code. Compared to the existing MPI implementation in LAMMPS, the GPU implementation exhibits a better scalability and offers a speedup of 2.2X when run on 1000 compute nodes on the Titan supercomputer. On a single node, the speedup ranges from 2.0 to 8.0 times, depending on the number of atoms per GPU and hardware configurations. The most notable features of our GPU-accelerated version include its design for MPI/accelerator heterogeneous parallelism, its compatibility with other functionalities in LAMMPS, its ability to give deterministic results and to support both NVIDIA CUDA- and OpenCL-enabled accelerators. Our implementation is now part of the GPU package in LAMMPS and accessible for public use.

  16. Bio-Manufacturing to market pilot project

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Dressen, Tiffaney

    The Bio-Manufacturing to Market pilot project was a part of the AMJIAC, the Advanced Manufacturing Jobs and Innovation Accelerator Challenge grant. This internship program set out to further define and enhance the talent pipeline from the University and local Community Colleges to startup culture in East Bay Area, provide undergraduate STEM students with opportunities outside academia, and provide startup companies with much needed talent. Over the 4 year period of performance, the Bio-Manufacturing to Market internship program sponsored 75 undergraduate STEM students who were able to spend anywhere from one to six semesters working with local Bay Area startup companiesmore » and DOE sponsored facilities/programs in the biotech, bio-manufacturing, and biomedical device fields.« less

  17. Accelerated molecular dynamics simulations of protein folding.

    PubMed

    Miao, Yinglong; Feixas, Ferran; Eun, Changsun; McCammon, J Andrew

    2015-07-30

    Folding of four fast-folding proteins, including chignolin, Trp-cage, villin headpiece and WW domain, was simulated via accelerated molecular dynamics (aMD). In comparison with hundred-of-microsecond timescale conventional molecular dynamics (cMD) simulations performed on the Anton supercomputer, aMD captured complete folding of the four proteins in significantly shorter simulation time. The folded protein conformations were found within 0.2-2.1 Å of the native NMR or X-ray crystal structures. Free energy profiles calculated through improved reweighting of the aMD simulations using cumulant expansion to the second-order are in good agreement with those obtained from cMD simulations. This allows us to identify distinct conformational states (e.g., unfolded and intermediate) other than the native structure and the protein folding energy barriers. Detailed analysis of protein secondary structures and local key residue interactions provided important insights into the protein folding pathways. Furthermore, the selections of force fields and aMD simulation parameters are discussed in detail. Our work shows usefulness and accuracy of aMD in studying protein folding, providing basic references in using aMD in future protein-folding studies. © 2015 Wiley Periodicals, Inc.

  18. Hardware accelerator for molecular dynamics: MDGRAPE-2

    NASA Astrophysics Data System (ADS)

    Susukita, Ryutaro; Ebisuzaki, Toshikazu; Elmegreen, Bruce G.; Furusawa, Hideaki; Kato, Kenya; Kawai, Atsushi; Kobayashi, Yoshinao; Koishi, Takahiro; McNiven, Geoffrey D.; Narumi, Tetsu; Yasuoka, Kenji

    2003-10-01

    We developed MDGRAPE-2, a hardware accelerator that calculates forces at high speed in molecular dynamics (MD) simulations. MDGRAPE-2 is connected to a PC or a workstation as an extension board. The sustained performance of one MDGRAPE-2 board is 15 Gflops, roughly equivalent to the peak performance of the fastest supercomputer processing element. One board is able to calculate all forces between 10 000 particles in 0.28 s (i.e. 310000 time steps per day). If 16 boards are connected to one computer and operated in parallel, this calculation speed becomes ˜10 times faster. In addition to MD, MDGRAPE-2 can be applied to gravitational N-body simulations, the vortex method and smoothed particle hydrodynamics in computational fluid dynamics.

  19. Molecular Tools for Monitoring the Ecological Sustainability of a Stone Bio-Consolidation Treatment at the Royal Chapel, Granada

    PubMed Central

    Jroundi, Fadwa; Gonzalez-Muñoz, Maria Teresa; Sterflinger, Katja; Piñar, Guadalupe

    2015-01-01

    Background Biomineralization processes have recently been applied in situ to protect and consolidate decayed ornamental stone of the Royal Chapel in Granada (Spain). While this promising method has demonstrated its efficacy regarding strengthening of the stone, little is known about its ecological sustainability. Methodology/Principal Findings Here, we report molecular monitoring of the stone-autochthonous microbiota before and at 5, 12 and 30 months after the bio-consolidation treatment (medium/long-term monitoring), employing the well-known molecular strategy of DGGE analyses. Before the bio-consolidation treatment, the bacterial diversity showed the exclusive dominance of Actinobacteria (100%), which decreased in the community (44.2%) after 5 months, and Gamma-proteobacteria (30.24%) and Chloroflexi (25.56%) appeared. After 12 months, Gamma-proteobacteria vanished from the community and Cyanobacteria (22.1%) appeared and remained dominant after thirty months, when the microbiota consisted of Actinobacteria (42.2%) and Cyanobacteria (57.8%) only. Fungal diversity showed that the Ascomycota phylum was dominant before treatment (100%), while, after five months, Basidiomycota (6.38%) appeared on the stone, and vanished again after twelve months. Thirty months after the treatment, the fungal population started to stabilize and Ascomycota dominated on the stone (83.33%) once again. Members of green algae (Chlorophyta, Viridiplantae) appeared on the stone at 5, 12 and 30 months after the treatment and accounted for 4.25%, 84.77% and 16.77%, respectively. Conclusions The results clearly show that, although a temporary shift in the bacterial and fungal diversity was observed during the first five months, most probably promoted by the application of the bio-consolidation treatment, the microbiota tends to regain its initial stability in a few months. Thus, the treatment does not seem to have any negative side effects on the stone-autochthonous microbiota over that time

  20. Molecular Tools for Monitoring the Ecological Sustainability of a Stone Bio-Consolidation Treatment at the Royal Chapel, Granada.

    PubMed

    Jroundi, Fadwa; Gonzalez-Muñoz, Maria Teresa; Sterflinger, Katja; Piñar, Guadalupe

    2015-01-01

    Biomineralization processes have recently been applied in situ to protect and consolidate decayed ornamental stone of the Royal Chapel in Granada (Spain). While this promising method has demonstrated its efficacy regarding strengthening of the stone, little is known about its ecological sustainability. Here, we report molecular monitoring of the stone-autochthonous microbiota before and at 5, 12 and 30 months after the bio-consolidation treatment (medium/long-term monitoring), employing the well-known molecular strategy of DGGE analyses. Before the bio-consolidation treatment, the bacterial diversity showed the exclusive dominance of Actinobacteria (100%), which decreased in the community (44.2%) after 5 months, and Gamma-proteobacteria (30.24%) and Chloroflexi (25.56%) appeared. After 12 months, Gamma-proteobacteria vanished from the community and Cyanobacteria (22.1%) appeared and remained dominant after thirty months, when the microbiota consisted of Actinobacteria (42.2%) and Cyanobacteria (57.8%) only. Fungal diversity showed that the Ascomycota phylum was dominant before treatment (100%), while, after five months, Basidiomycota (6.38%) appeared on the stone, and vanished again after twelve months. Thirty months after the treatment, the fungal population started to stabilize and Ascomycota dominated on the stone (83.33%) once again. Members of green algae (Chlorophyta, Viridiplantae) appeared on the stone at 5, 12 and 30 months after the treatment and accounted for 4.25%, 84.77% and 16.77%, respectively. The results clearly show that, although a temporary shift in the bacterial and fungal diversity was observed during the first five months, most probably promoted by the application of the bio-consolidation treatment, the microbiota tends to regain its initial stability in a few months. Thus, the treatment does not seem to have any negative side effects on the stone-autochthonous microbiota over that time. The molecular strategy employed here is suggested as an

  1. g_contacts: Fast contact search in bio-molecular ensemble data

    NASA Astrophysics Data System (ADS)

    Blau, Christian; Grubmuller, Helmut

    2013-12-01

    Short-range interatomic interactions govern many bio-molecular processes. Therefore, identifying close interaction partners in ensemble data is an essential task in structural biology and computational biophysics. A contact search can be cast as a typical range search problem for which efficient algorithms have been developed. However, none of those has yet been adapted to the context of macromolecular ensembles, particularly in a molecular dynamics (MD) framework. Here a set-decomposition algorithm is implemented which detects all contacting atoms or residues in maximum O(Nlog(N)) run-time, in contrast to the O(N2) complexity of a brute-force approach. Catalogue identifier: AEQA_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEQA_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 8945 No. of bytes in distributed program, including test data, etc.: 981604 Distribution format: tar.gz Programming language: C99. Computer: PC. Operating system: Linux. RAM: ≈Size of input frame Classification: 3, 4.14. External routines: Gromacs 4.6[1] Nature of problem: Finding atoms or residues that are closer to one another than a given cut-off. Solution method: Excluding distant atoms from distance calculations by decomposing the given set of atoms into disjoint subsets. Running time:≤O(Nlog(N)) References: [1] S. Pronk, S. Pall, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J.C. Smith, P. M. Kasson, D. van der Spoel, B. Hess and Erik Lindahl, Gromacs 4.5: a high-throughput and highly parallel open source molecular simulation toolkit, Bioinformatics 29 (7) (2013).

  2. Towards fast, rigorous and efficient conformational sampling of biomolecules: Advances in accelerated molecular dynamics.

    PubMed

    Doshi, Urmi; Hamelberg, Donald

    2015-05-01

    Accelerated molecular dynamics (aMD) has been proven to be a powerful biasing method for enhanced sampling of biomolecular conformations on general-purpose computational platforms. Biologically important long timescale events that are beyond the reach of standard molecular dynamics can be accessed without losing the detailed atomistic description of the system in aMD. Over other biasing methods, aMD offers the advantages of tuning the level of acceleration to access the desired timescale without any advance knowledge of the reaction coordinate. Recent advances in the implementation of aMD and its applications to small peptides and biological macromolecules are reviewed here along with a brief account of all the aMD variants introduced in the last decade. In comparison to the original implementation of aMD, the recent variant in which all the rotatable dihedral angles are accelerated (RaMD) exhibits faster convergence rates and significant improvement in statistical accuracy of retrieved thermodynamic properties. RaMD in conjunction with accelerating diffusive degrees of freedom, i.e. dual boosting, has been rigorously tested for the most difficult conformational sampling problem, protein folding. It has been shown that RaMD with dual boosting is capable of efficiently sampling multiple folding and unfolding events in small fast folding proteins. RaMD with the dual boost approach opens exciting possibilities for sampling multiple timescales in biomolecules. While equilibrium properties can be recovered satisfactorily from aMD-based methods, directly obtaining dynamics and kinetic rates for larger systems presents a future challenge. This article is part of a Special Issue entitled Recent developments of molecular dynamics. Copyright © 2014 Elsevier B.V. All rights reserved.

  3. Novel durable bio-photocatalyst purifiers, a non-heterogeneous mechanism: accelerated entrapped dye degradation into structural polysiloxane-shield nano-reactors.

    PubMed

    Dastjerdi, Roya; Montazer, Majid; Shahsavan, Shadi; Böttcher, Horst; Moghadam, M B; Sarsour, Jamal

    2013-01-01

    This research has designed innovative Ag/TiO(2) polysiloxane-shield nano-reactors on the PET fabric to develop novel durable bio-photocatalyst purifiers. To create these very fine nano-reactors, oppositely surface charged multiple size nanoparticles have been applied accompanied with a crosslinkable amino-functionalized polysiloxane (XPs) emulsion. Investigation of photocatalytic dye decolorization efficiency revealed a non-heterogeneous mechanism including an accelerated degradation of entrapped dye molecules into the structural polysiloxane-shield nano-reactors. In fact, dye molecules can be adsorbed by both Ag and XPs due to their electrostatic interactions and/or even via forming a complex with them especially with silver NPs. The absorbed dye and active oxygen species generated by TiO(2) were entrapped by polysiloxane shelter and the presence of silver nanoparticles further attract the negative oxygen species closer to the adsorbed dye molecules. In this way, the dye molecules are in close contact with concentrated active oxygen species into the created nano-reactors. This provides an accelerated degradation of dye molecules. This non-heterogeneous mechanism has been detected on the sample containing all of the three components. Increasing the concentration of Ag and XPs accelerated the second step beginning with an enhanced rate. Further, the treated samples also showed an excellent antibacterial activity. Copyright © 2012 Elsevier B.V. All rights reserved.

  4. BioPAX – A community standard for pathway data sharing

    PubMed Central

    Demir, Emek; Cary, Michael P.; Paley, Suzanne; Fukuda, Ken; Lemer, Christian; Vastrik, Imre; Wu, Guanming; D’Eustachio, Peter; Schaefer, Carl; Luciano, Joanne; Schacherer, Frank; Martinez-Flores, Irma; Hu, Zhenjun; Jimenez-Jacinto, Veronica; Joshi-Tope, Geeta; Kandasamy, Kumaran; Lopez-Fuentes, Alejandra C.; Mi, Huaiyu; Pichler, Elgar; Rodchenkov, Igor; Splendiani, Andrea; Tkachev, Sasha; Zucker, Jeremy; Gopinath, Gopal; Rajasimha, Harsha; Ramakrishnan, Ranjani; Shah, Imran; Syed, Mustafa; Anwar, Nadia; Babur, Ozgun; Blinov, Michael; Brauner, Erik; Corwin, Dan; Donaldson, Sylva; Gibbons, Frank; Goldberg, Robert; Hornbeck, Peter; Luna, Augustin; Murray-Rust, Peter; Neumann, Eric; Reubenacker, Oliver; Samwald, Matthias; van Iersel, Martijn; Wimalaratne, Sarala; Allen, Keith; Braun, Burk; Whirl-Carrillo, Michelle; Dahlquist, Kam; Finney, Andrew; Gillespie, Marc; Glass, Elizabeth; Gong, Li; Haw, Robin; Honig, Michael; Hubaut, Olivier; Kane, David; Krupa, Shiva; Kutmon, Martina; Leonard, Julie; Marks, Debbie; Merberg, David; Petri, Victoria; Pico, Alex; Ravenscroft, Dean; Ren, Liya; Shah, Nigam; Sunshine, Margot; Tang, Rebecca; Whaley, Ryan; Letovksy, Stan; Buetow, Kenneth H.; Rzhetsky, Andrey; Schachter, Vincent; Sobral, Bruno S.; Dogrusoz, Ugur; McWeeney, Shannon; Aladjem, Mirit; Birney, Ewan; Collado-Vides, Julio; Goto, Susumu; Hucka, Michael; Le Novère, Nicolas; Maltsev, Natalia; Pandey, Akhilesh; Thomas, Paul; Wingender, Edgar; Karp, Peter D.; Sander, Chris; Bader, Gary D.

    2010-01-01

    BioPAX (Biological Pathway Exchange) is a standard language to represent biological pathways at the molecular and cellular level. Its major use is to facilitate the exchange of pathway data (http://www.biopax.org). Pathway data captures our understanding of biological processes, but its rapid growth necessitates development of databases and computational tools to aid interpretation. However, the current fragmentation of pathway information across many databases with incompatible formats presents barriers to its effective use. BioPAX solves this problem by making pathway data substantially easier to collect, index, interpret and share. BioPAX can represent metabolic and signaling pathways, molecular and genetic interactions and gene regulation networks. BioPAX was created through a community process. Through BioPAX, millions of interactions organized into thousands of pathways across many organisms, from a growing number of sources, are available. Thus, large amounts of pathway data are available in a computable form to support visualization, analysis and biological discovery. PMID:20829833

  5. Measuring (bio)physical tree properties using accelerometers

    NASA Astrophysics Data System (ADS)

    van Emmerik, Tim; Steele-Dunne, Susan; Hut, Rolf; Gentine, Pierre; Selker, John; van de Giesen, Nick

    2017-04-01

    Trees play a crucial role in the water, carbon and nitrogen cycle on local, regional and global scales. Understanding the exchange of heat, water, and CO2 between trees and the atmosphere is important to assess the impact of drought, deforestation and climate change. Unfortunately, ground measurements of tree dynamics are often expensive, or difficult due to challenging environments. We demonstrate the potential of measuring (bio)physical properties of trees using robust and affordable acceleration sensors. Tree sway is dependent on e.g. mass and wind energy absorption of the tree. By measuring tree acceleration we can relate the tree motion to external loads (e.g. precipitation), and tree (bio)physical properties (e.g. mass). Using five months of acceleration data of 19 trees in the Brazilian Amazon, we show that the frequency spectrum of tree sway is related to mass, precipitation, and canopy drag. This presentation aims to show the concept of using accelerometers to measure tree dynamics, and we acknowledge that the presented example applications is not an exhaustive list. Further analyses are the scope of current research, and we hope to inspire others to explore additional applications.

  6. Semiautomatic sequential extraction of polycyclic aromatic hydrocarbons and elemental bio-accessible fraction by accelerated solvent extraction on a single particulate matter sample.

    PubMed

    Astolfi, Maria Luisa; Di Filippo, Patrizia; Gentili, Alessandra; Canepari, Silvia

    2017-11-01

    We describe the optimization and validation of a sequential extractive method for the determination of the polycyclic aromatic hydrocarbons (PAHs) and elements (Al, As, Cd, Cr, Cu, Fe, Mn, Ni, Pb, Se, V and Zn) that are chemically fractionated into bio-accessible and mineralized residual fractions on a single particulate matter filter. The extraction is performed by automatic accelerated solvent extraction (ASE); samples are sequentially treated with dichloromethane/acetone (4:1) for PAHs extraction and acetate buffer (0.01M; pH 4.5) for elements extraction (bio-accessible fraction). The remaining solid sample is then collected and subjected to acid digestion with HNO 3 :H 2 O 2 (2:1) to determine the mineralized residual element fraction. We also describe a homemade ASE cell that reduces the blank values for most elements; in this cell, the steel frit was replaced by a Teflon pierced disk and a Teflon cylinder was used as the filler. The performance of the proposed method was evaluated in terms of recovery from standard reference material (SRM 1648 and SRM 1649a) and repeatability. The equivalence between the new ASE method and conventional methods was verified for PAHs and for bio-accessible and mineralized residual fractions of elements on PM 10 twin filters. Copyright © 2017 Elsevier B.V. All rights reserved.

  7. XML-based approaches for the integration of heterogeneous bio-molecular data.

    PubMed

    Mesiti, Marco; Jiménez-Ruiz, Ernesto; Sanz, Ismael; Berlanga-Llavori, Rafael; Perlasca, Paolo; Valentini, Giorgio; Manset, David

    2009-10-15

    The today's public database infrastructure spans a very large collection of heterogeneous biological data, opening new opportunities for molecular biology, bio-medical and bioinformatics research, but raising also new problems for their integration and computational processing. In this paper we survey the most interesting and novel approaches for the representation, integration and management of different kinds of biological data by exploiting XML and the related recommendations and approaches. Moreover, we present new and interesting cutting edge approaches for the appropriate management of heterogeneous biological data represented through XML. XML has succeeded in the integration of heterogeneous biomolecular information, and has established itself as the syntactic glue for biological data sources. Nevertheless, a large variety of XML-based data formats have been proposed, thus resulting in a difficult effective integration of bioinformatics data schemes. The adoption of a few semantic-rich standard formats is urgent to achieve a seamless integration of the current biological resources.

  8. A Powerful Molecular Engineering Tool Provided Efficient Chlamydomonas Mutants as Bio-Sensing Elements for Herbicides Detection

    PubMed Central

    Lambreva, Maya D.; Giardi, Maria Teresa; Rambaldi, Irene; Antonacci, Amina; Pastorelli, Sandro; Bertalan, Ivo; Husu, Ivan; Johanningmeier, Udo; Rea, Giuseppina

    2013-01-01

    This study was prompted by increasing concerns about ecological damage and human health threats derived by persistent contamination of water and soil with herbicides, and emerging of bio-sensing technology as powerful, fast and efficient tool for the identification of such hazards. This work is aimed at overcoming principal limitations negatively affecting the whole-cell-based biosensors performance due to inadequate stability and sensitivity of the bio-recognition element. The novel bio-sensing elements for the detection of herbicides were generated exploiting the power of molecular engineering in order to improve the performance of photosynthetic complexes. The new phenotypes were produced by an in vitro directed evolution strategy targeted at the photosystem II (PSII) D1 protein of Chlamydomonas reinhardtii, using exposures to radical-generating ionizing radiation as selection pressure. These tools proved successful to identify D1 mutations conferring enhanced stability, tolerance to free-radical-associated stress and competence for herbicide perception. Long-term stability tests of PSII performance revealed the mutants capability to deal with oxidative stress-related conditions. Furthermore, dose-response experiments indicated the strains having increased sensitivity or resistance to triazine and urea type herbicides with I50 values ranging from 6×10−8 M to 2×10−6 M. Besides stressing the relevance of several amino acids for PSII photochemistry and herbicide sensing, the possibility to improve the specificity of whole-cell-based biosensors, via coupling herbicide-sensitive with herbicide-resistant strains, was verified. PMID:23613953

  9. Chemicals derived from pyrolysis bio-oils as antioxidants in fuels and lubricants

    USDA-ARS?s Scientific Manuscript database

    Softwood and hardwood lignins and hardwood were pyrolyzed to produce bio-oils to produce lignin-derived bio-oils of which phenols were the major component. These bio-oils were extracted with alkali to yield a range of lignin-related phenols having molecular weights (MWs) from 110 to 344. When tested...

  10. BioVEC: a program for biomolecule visualization with ellipsoidal coarse-graining.

    PubMed

    Abrahamsson, Erik; Plotkin, Steven S

    2009-09-01

    Biomolecule Visualization with Ellipsoidal Coarse-graining (BioVEC) is a tool for visualizing molecular dynamics simulation data while allowing coarse-grained residues to be rendered as ellipsoids. BioVEC reads in configuration files, which may be output from molecular dynamics simulations that include orientation output in either quaternion or ANISOU format, and can render frames of the trajectory in several common image formats for subsequent concatenation into a movie file. The BioVEC program is written in C++, uses the OpenGL API for rendering, and is open source. It is lightweight, allows for user-defined settings for and texture, and runs on either Windows or Linux platforms.

  11. Phosphorylation effects on cis/trans isomerization and the backbone conformation of serine-proline motifs: accelerated molecular dynamics analysis.

    PubMed

    Hamelberg, Donald; Shen, Tongye; McCammon, J Andrew

    2005-02-16

    The presence of serine/threonine-proline motifs in proteins provides a conformational switching mechanism of the backbone through the cis/trans isomerization of the peptidyl-prolyl (omega) bond. The reversible phosphorylation of the serine/threonine modulates this switching in regulatory proteins to alter signaling and transcription. However, the mechanism is not well understood. This is partly because cis/trans isomerization is a very slow process and, hence, difficult to study. We have used our accelerated molecular dynamics method to study the cis/trans proline isomerization, preferred backbone conformation of a serine-proline motif, and the effects of phosphorylation of the serine residue. We demonstrate that, unlike normal molecular dynamics, the accelerated molecular dynamics allows for the system to escape very easily from the trans isomer to cis isomer, and vice versa. Moreover, for both the unphosphorylated and phosphorylated peptides, the statistical thermodynamic properties are recaptured, and the results are consistent with experimental values. Isomerization of the proline omega bond is shown to be asymmetric and strongly dependent on the psi backbone angle before and after phosphorylation. The rates of escape decrease after phosphorylation. Also, the alpha-helical backbone conformation is more favored after phosphorylation. This accelerated molecular dynamics approach provides a general approach for enhancing the conformational transitions of molecular systems without having prior knowledge of the location of the minima and barriers on the potential-energy landscape.

  12. Convergence acceleration of molecular dynamics methods for shocked materials using velocity scaling

    NASA Astrophysics Data System (ADS)

    Taylor, DeCarlos E.

    2017-03-01

    In this work, a convergence acceleration method applicable to extended system molecular dynamics techniques for shock simulations of materials is presented. The method uses velocity scaling to reduce the instantaneous value of the Rankine-Hugoniot conservation of energy constraint used in extended system molecular dynamics methods to more rapidly drive the system towards a converged Hugoniot state. When used in conjunction with the constant stress Hugoniostat method, the velocity scaled trajectories show faster convergence to the final Hugoniot state with little difference observed in the converged Hugoniot energy, pressure, volume and temperature. A derivation of the scale factor is presented and the performance of the technique is demonstrated using the boron carbide armour ceramic as a test material. It is shown that simulation of boron carbide Hugoniot states, from 5 to 20 GPa, using both a classical Tersoff potential and an ab initio density functional, are more rapidly convergent when the velocity scaling algorithm is applied. The accelerated convergence afforded by the current algorithm enables more rapid determination of Hugoniot states thus reducing the computational demand of such studies when using expensive ab initio or classical potentials.

  13. Accelerated molecular dynamics and protein conformational change: a theoretical and practical guide using a membrane embedded model neurotransmitter transporter.

    PubMed

    Gedeon, Patrick C; Thomas, James R; Madura, Jeffry D

    2015-01-01

    Molecular dynamics simulation provides a powerful and accurate method to model protein conformational change, yet timescale limitations often prevent direct assessment of the kinetic properties of interest. A large number of molecular dynamic steps are necessary for rare events to occur, which allow a system to overcome energy barriers and conformationally transition from one potential energy minimum to another. For many proteins, the energy landscape is further complicated by a multitude of potential energy wells, each separated by high free-energy barriers and each potentially representative of a functionally important protein conformation. To overcome these obstacles, accelerated molecular dynamics utilizes a robust bias potential function to simulate the transition between different potential energy minima. This straightforward approach more efficiently samples conformational space in comparison to classical molecular dynamics simulation, does not require advanced knowledge of the potential energy landscape and converges to the proper canonical distribution. Here, we review the theory behind accelerated molecular dynamics and discuss the approach in the context of modeling protein conformational change. As a practical example, we provide a detailed, step-by-step explanation of how to perform an accelerated molecular dynamics simulation using a model neurotransmitter transporter embedded in a lipid cell membrane. Changes in protein conformation of relevance to the substrate transport cycle are then examined using principle component analysis.

  14. Sig2BioPAX: Java tool for converting flat files to BioPAX Level 3 format.

    PubMed

    Webb, Ryan L; Ma'ayan, Avi

    2011-03-21

    The World Wide Web plays a critical role in enabling molecular, cell, systems and computational biologists to exchange, search, visualize, integrate, and analyze experimental data. Such efforts can be further enhanced through the development of semantic web concepts. The semantic web idea is to enable machines to understand data through the development of protocol free data exchange formats such as Resource Description Framework (RDF) and the Web Ontology Language (OWL). These standards provide formal descriptors of objects, object properties and their relationships within a specific knowledge domain. However, the overhead of converting datasets typically stored in data tables such as Excel, text or PDF into RDF or OWL formats is not trivial for non-specialists and as such produces a barrier to seamless data exchange between researchers, databases and analysis tools. This problem is particularly of importance in the field of network systems biology where biochemical interactions between genes and their protein products are abstracted to networks. For the purpose of converting biochemical interactions into the BioPAX format, which is the leading standard developed by the computational systems biology community, we developed an open-source command line tool that takes as input tabular data describing different types of molecular biochemical interactions. The tool converts such interactions into the BioPAX level 3 OWL format. We used the tool to convert several existing and new mammalian networks of protein interactions, signalling pathways, and transcriptional regulatory networks into BioPAX. Some of these networks were deposited into PathwayCommons, a repository for consolidating and organizing biochemical networks. The software tool Sig2BioPAX is a resource that enables experimental and computational systems biologists to contribute their identified networks and pathways of molecular interactions for integration and reuse with the rest of the research community.

  15. Early Experiences Porting the NAMD and VMD Molecular Simulation and Analysis Software to GPU-Accelerated OpenPOWER Platforms

    PubMed Central

    Stone, John E.; Hynninen, Antti-Pekka; Phillips, James C.; Schulten, Klaus

    2017-01-01

    All-atom molecular dynamics simulations of biomolecules provide a powerful tool for exploring the structure and dynamics of large protein complexes within realistic cellular environments. Unfortunately, such simulations are extremely demanding in terms of their computational requirements, and they present many challenges in terms of preparation, simulation methodology, and analysis and visualization of results. We describe our early experiences porting the popular molecular dynamics simulation program NAMD and the simulation preparation, analysis, and visualization tool VMD to GPU-accelerated OpenPOWER hardware platforms. We report our experiences with compiler-provided autovectorization and compare with hand-coded vector intrinsics for the POWER8 CPU. We explore the performance benefits obtained from unique POWER8 architectural features such as 8-way SMT and its value for particular molecular modeling tasks. Finally, we evaluate the performance of several GPU-accelerated molecular modeling kernels and relate them to other hardware platforms. PMID:29202130

  16. Interactive association between biopolymers and biofunctions in carinata seeds as energy feedstock and their coproducts (carinata meal) from biofuel and bio-oil processing before and after biodegradation: current advanced molecular spectroscopic investigations.

    PubMed

    Yu, Peiqiang; Xin, Hangshu; Ban, Yajing; Zhang, Xuewei

    2014-05-07

    Recent advances in biofuel and bio-oil processing technology require huge supplies of energy feedstocks for processing. Very recently, new carinata seeds have been developed as energy feedstocks for biofuel and bio-oil production. The processing results in a large amount of coproducts, which are carinata meal. To date, there is no systematic study on interactive association between biopolymers and biofunctions in carinata seed as energy feedstocks for biofuel and bioethanol processing and their processing coproducts (carinata meal). Molecular spectroscopy with synchrotron and globar sources is a rapid and noninvasive analytical technique and is able to investigate molecular structure conformation in relation to biopolymer functions and bioavailability. However, to date, these techniques are seldom used in biofuel and bioethanol processing in other research laboratories. This paper aims to provide research progress and updates with molecular spectroscopy on the energy feedstock (carinata seed) and coproducts (carinata meal) from biofuel and bioethanol processing and show how to use these molecular techniques to study the interactive association between biopolymers and biofunctions in the energy feedstocks and their coproducts (carinata meal) from biofuel and bio-oil processing before and after biodegradation.

  17. Computing with motile bio-agents

    NASA Astrophysics Data System (ADS)

    Nicolau, Dan V., Jr.; Burrage, Kevin; Nicolau, Dan V.

    2007-12-01

    We describe a model of computation of the parallel type, which we call 'computing with bio-agents', based on the concept that motions of biological objects such as bacteria or protein molecular motors in confined spaces can be regarded as computations. We begin with the observation that the geometric nature of the physical structures in which model biological objects move modulates the motions of the latter. Consequently, by changing the geometry, one can control the characteristic trajectories of the objects; on the basis of this, we argue that such systems are computing devices. We investigate the computing power of mobile bio-agent systems and show that they are computationally universal in the sense that they are capable of computing any Boolean function in parallel. We argue also that using appropriate conditions, bio-agent systems can solve NP-complete problems in probabilistic polynomial time.

  18. A Review of Enhanced Sampling Approaches for Accelerated Molecular Dynamics

    NASA Astrophysics Data System (ADS)

    Tiwary, Pratyush; van de Walle, Axel

    Molecular dynamics (MD) simulations have become a tool of immense use and popularity for simulating a variety of systems. With the advent of massively parallel computer resources, one now routinely sees applications of MD to systems as large as hundreds of thousands to even several million atoms, which is almost the size of most nanomaterials. However, it is not yet possible to reach laboratory timescales of milliseconds and beyond with MD simulations. Due to the essentially sequential nature of time, parallel computers have been of limited use in solving this so-called timescale problem. Instead, over the years a large range of statistical mechanics based enhanced sampling approaches have been proposed for accelerating molecular dynamics, and accessing timescales that are well beyond the reach of the fastest computers. In this review we provide an overview of these approaches, including the underlying theory, typical applications, and publicly available software resources to implement them.

  19. BioRuby: bioinformatics software for the Ruby programming language.

    PubMed

    Goto, Naohisa; Prins, Pjotr; Nakao, Mitsuteru; Bonnal, Raoul; Aerts, Jan; Katayama, Toshiaki

    2010-10-15

    The BioRuby software toolkit contains a comprehensive set of free development tools and libraries for bioinformatics and molecular biology, written in the Ruby programming language. BioRuby has components for sequence analysis, pathway analysis, protein modelling and phylogenetic analysis; it supports many widely used data formats and provides easy access to databases, external programs and public web services, including BLAST, KEGG, GenBank, MEDLINE and GO. BioRuby comes with a tutorial, documentation and an interactive environment, which can be used in the shell, and in the web browser. BioRuby is free and open source software, made available under the Ruby license. BioRuby runs on all platforms that support Ruby, including Linux, Mac OS X and Windows. And, with JRuby, BioRuby runs on the Java Virtual Machine. The source code is available from http://www.bioruby.org/. katayama@bioruby.org

  20. Diamond bio electronics.

    PubMed

    Linares, Robert; Doering, Patrick; Linares, Bryant

    2009-01-01

    The use of diamond for advanced applications has been the dream of mankind for centuries. Until recently this dream has been realized only in the use of diamond for gemstones and abrasive applications where tons of diamonds are used on an annual basis. Diamond is the material system of choice for many applications, but its use has historically been limited due to the small size, high cost, and inconsistent (and typically poor) quality of available diamond materials until recently. The recent development of high quality, single crystal diamond crystal growth via the Chemical Vapor Deposition (CVD) process has allowed physcists and increasingly scientists in the life science area to think beyond these limitations and envision how diamond may be used in advanced applications ranging from quantum computing, to power generation and molecular imaging, and eventually even diamond nano-bots. Because of diamond's unique properties as a bio-compatible material, better understanding of diamond's quantum effects and a convergence of mass production, semiconductor-like fabrication process, diamond now promises a unique and powerful key to the realization of the bio-electronic devices being envisioned for the new era of medical science. The combination of robust in-the-body diamond based sensors, coupled with smart bio-functionalized diamond devices may lead to diamond being the platform of choice for bio-electronics. This generation of diamond based bio-electronic devices would contribute substantially to ushering in a paradigm shift for medical science, leading to vastly improved patient diagnosis, decrease of drug development costs and risks, and improved effectiveness of drug delivery and gene therapy programs through better timed and more customized solutions.

  1. Implications of recent research on microstructure modifications, through heat-related processing and trait alteration to bio-functions, molecular thermal stability and mobility, metabolic characteristics and nutrition in cool-climate cereal grains and other types of seeds with advanced molecular techniques.

    PubMed

    Ying, Yuguang; Zhang, Huihua; Yu, Peiqiang

    2018-02-16

    The cutting-edge synchrotron radiation based and globar-sourced vibrational infrared microspectroscopy have recently been developed. These novel techniques are able to reveal structure features at cellular and molecular levels with the tested tissues being intact. However, to date, the advanced techniques are unfamiliar or unknown to food and feed scientists and have not been used to study the molecular structure changes in cool-climate cereal grain seeds and other types of bio-oil and bioenergy seeds. This article aims to provide some recent research in cool-climate cereal grains and other types of seeds on molecular structures and metabolic characteristics of carbohydrate and protein, and implication of microstructure modification through heat-related processing and trait alteration to bio-functions, molecular thermal stability and mobility, and nutrition with advanced molecular techniques- synchrotron radiation based and globar-sourced vibrational infrared microspectroscopy in the areas of (1) Inherent microstructure of cereal grain seeds; (2) The nutritional values of cereal grains; (3) Impact and modification of heat-related processing to cereal grain; (4) Conventional nutrition evaluation methodology; (5) Synchrotron radiation-based and globar-sourced vibrational (micro)-spectroscopy for molecular structure study and molecular thermal stability and mobility, and (6) Recent molecular spectroscopic technique applications in research on raw, traits altered and processed cool-climate cereal grains and other types of seeds. The information described in this article gives better insights of research progress and update in cool-climate cereal grains and other seeds with advanced molecular techniques.

  2. Protecting High Energy Barriers: A New Equation to Regulate Boost Energy in Accelerated Molecular Dynamics Simulations.

    PubMed

    Sinko, William; de Oliveira, César Augusto F; Pierce, Levi C T; McCammon, J Andrew

    2012-01-10

    Molecular dynamics (MD) is one of the most common tools in computational chemistry. Recently, our group has employed accelerated molecular dynamics (aMD) to improve the conformational sampling over conventional molecular dynamics techniques. In the original aMD implementation, sampling is greatly improved by raising energy wells below a predefined energy level. Recently, our group presented an alternative aMD implementation where simulations are accelerated by lowering energy barriers of the potential energy surface. When coupled with thermodynamic integration simulations, this implementation showed very promising results. However, when applied to large systems, such as proteins, the simulation tends to be biased to high energy regions of the potential landscape. The reason for this behavior lies in the boost equation used since the highest energy barriers are dramatically more affected than the lower ones. To address this issue, in this work, we present a new boost equation that prevents oversampling of unfavorable high energy conformational states. The new boost potential provides not only better recovery of statistics throughout the simulation but also enhanced sampling of statistically relevant regions in explicit solvent MD simulations.

  3. A Simple "Boxed Molecular Kinetics" Approach To Accelerate Rare Events in the Stochastic Kinetic Master Equation.

    PubMed

    Shannon, Robin; Glowacki, David R

    2018-02-15

    The chemical master equation is a powerful theoretical tool for analyzing the kinetics of complex multiwell potential energy surfaces in a wide range of different domains of chemical kinetics spanning combustion, atmospheric chemistry, gas-surface chemistry, solution phase chemistry, and biochemistry. There are two well-established methodologies for solving the chemical master equation: a stochastic "kinetic Monte Carlo" approach and a matrix-based approach. In principle, the results yielded by both approaches are identical; the decision of which approach is better suited to a particular study depends on the details of the specific system under investigation. In this Article, we present a rigorous method for accelerating stochastic approaches by several orders of magnitude, along with a method for unbiasing the accelerated results to recover the "true" value. The approach we take in this paper is inspired by the so-called "boxed molecular dynamics" (BXD) method, which has previously only been applied to accelerate rare events in molecular dynamics simulations. Here we extend BXD to design a simple algorithmic strategy for accelerating rare events in stochastic kinetic simulations. Tests on a number of systems show that the results obtained using the BXD rare event strategy are in good agreement with unbiased results. To carry out these tests, we have implemented a kinetic Monte Carlo approach in MESMER, which is a cross-platform, open-source, and freely available master equation solver.

  4. Processing and characterization of bio-based composites

    NASA Astrophysics Data System (ADS)

    Lu, Hong

    Much research has focused on bio-based composites as a potential material to replace petroleum-based plastics. Considering the high price of Polyhydroxyalkanoates (PHAs), PHA/ Distiller's Dried Grains with Solubles (DDGS) composite is a promising economical and high-performance biodegradable material. In this paper, we discuss the effect of DDGS on PHA composites in balancing cost with material performance. Poly (lactic acid) PLA/DDGS composite is another excellent biodegradable composite, although as a bio-based polymer its degradation time is relatively long. The goal of this research is therefore to accelerate the degradation process for this material. Both bio-based composites were extruded through a twin-screw microcompounder, and the two materials were uniformly mixed. The morphology of the samples was examined using a Scanning Electron Microscope (SEM); thermal stability was determined with a Thermal Gravimetric Analyzer (TGA); other thermal properties were studied using Differential Scanning Calorimetry (DSC) and a Dynamic Mechanical Analyzer (DMA). Viscoelastic properties were also evaluated using a Rheometer.

  5. BioPig: a Hadoop-based analytic toolkit for large-scale sequence data.

    PubMed

    Nordberg, Henrik; Bhatia, Karan; Wang, Kai; Wang, Zhong

    2013-12-01

    The recent revolution in sequencing technologies has led to an exponential growth of sequence data. As a result, most of the current bioinformatics tools become obsolete as they fail to scale with data. To tackle this 'data deluge', here we introduce the BioPig sequence analysis toolkit as one of the solutions that scale to data and computation. We built BioPig on the Apache's Hadoop MapReduce system and the Pig data flow language. Compared with traditional serial and MPI-based algorithms, BioPig has three major advantages: first, BioPig's programmability greatly reduces development time for parallel bioinformatics applications; second, testing BioPig with up to 500 Gb sequences demonstrates that it scales automatically with size of data; and finally, BioPig can be ported without modification on many Hadoop infrastructures, as tested with Magellan system at National Energy Research Scientific Computing Center and the Amazon Elastic Compute Cloud. In summary, BioPig represents a novel program framework with the potential to greatly accelerate data-intensive bioinformatics analysis.

  6. Accelerated sampling by infinite swapping of path integral molecular dynamics with surface hopping

    NASA Astrophysics Data System (ADS)

    Lu, Jianfeng; Zhou, Zhennan

    2018-02-01

    To accelerate the thermal equilibrium sampling of multi-level quantum systems, the infinite swapping limit of a recently proposed multi-level ring polymer representation is investigated. In the infinite swapping limit, the ring polymer evolves according to an averaged Hamiltonian with respect to all possible surface index configurations of the ring polymer and thus connects the surface hopping approach to the mean-field path-integral molecular dynamics. A multiscale integrator for the infinite swapping limit is also proposed to enable efficient sampling based on the limiting dynamics. Numerical results demonstrate the huge improvement of sampling efficiency of the infinite swapping compared with the direct simulation of path-integral molecular dynamics with surface hopping.

  7. Long-time atomistic dynamics through a new self-adaptive accelerated molecular dynamics method

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Gao, N.; Yang, L.; Gao, F.

    2017-02-27

    A self-adaptive accelerated molecular dynamics method is developed to model infrequent atomic- scale events, especially those events that occur on a rugged free-energy surface. Key in the new development is the use of the total displacement of the system at a given temperature to construct a boost-potential, which is slowly increased to accelerate the dynamics. The temperature is slowly increased to accelerate the dynamics. By allowing the system to evolve from one steady-state con guration to another by overcoming the transition state, this self-evolving approach makes it possible to explore the coupled motion of species that migrate on vastly differentmore » time scales. The migrations of single vacancy (V) and small He-V clusters, and the growth of nano-sized He-V clusters in Fe for times in the order of seconds are studied by this new method. An interstitial- assisted mechanism is rst explored for the migration of a helium-rich He-V cluster, while a new two-component Ostwald ripening mechanism is suggested for He-V cluster growth.« less

  8. [Bio-oil production from biomass pyrolysis in molten salt].

    PubMed

    Ji, Dengxiang; Cai, Tengyue; Ai, Ning; Yu, Fengwen; Jiang, Hongtao; Ji, Jianbing

    2011-03-01

    In order to investigate the effects of pyrolysis conditions on bio-oil production from biomass in molten salt, experiments of biomass pyrolysis were carried out in a self-designed reactor in which the molten salt ZnCl2-KCl (with mole ratio 7/6) was selected as heat carrier, catalyst and dispersion agent. The effects of metal salt added into ZnCl2-KCl and biomass material on biomass pyrolysis were discussed, and the main compositions of bio-oil were determined by GC-MS. Metal salt added into molten salt could affect pyrolysis production yields remarkably. Lanthanon salt could enhance bio-oil yield and decrease water content in bio-oil, when mole fraction of 5.0% LaCl3 was added, bio-oil yield could reach up to 32.0%, and water content of bio-oil could reduce to 61.5%. The bio-oil and char yields were higher when rice straw was pyrolysed, while gas yield was higher when rice husk was used. Metal salts showed great selectivity on compositions of bio-oil. LiCl and FeCl2 promoted biomass to pyrolyse into smaller molecular weight compounds. CrCl3, CaCl2 and LaCl3 could restrain second pyrolysis of bio-oil. The research provided a scientific reference for production of bio-oil from biomass pyrolysis in molten salt.

  9. Supernova Remnant Kes 17: An Efficient Cosmic Ray Accelerator inside a Molecular Cloud

    NASA Astrophysics Data System (ADS)

    Gelfand, Joseph; Slane, Patrick; Hughes, John; Temim, Tea; Castro, Daniel; Rakowski, Cara

    Supernova remnant are believed to be the dominant source of cosmic rays protons below the "knee" in the energy spectrum. However, relatively few supernova remnants have been identified as efficient producers of cosmic ray protons. In this talk, I will present evidence that the production of cosmic ray protons is required to explain the broadband non-thermal spectrum of supernova remnant Kes 17 (SNR G304.6+0.1). Evidence for efficient cosmic ray acceleration in Kes 17 supports recent theoretical work concluding that the strong magnetic field, turbulence, and clumpy nature of molecular clouds enhance cosmic ray production in supernova remnants. While additional observations are needed to confirm this interpretation, further study of Kes 17 and similar sources are important for understanding how cosmic rays are accelerated in supernova remnants.

  10. Catalytic cracking of model compounds of bio-oil over HZSM-5 and the catalyst deactivation.

    PubMed

    Chen, Guanyi; Zhang, Ruixue; Ma, Wenchao; Liu, Bin; Li, Xiangping; Yan, Beibei; Cheng, Zhanjun; Wang, Tiejun

    2018-08-01

    The catalytic cracking upgrading reactions over HZSM-5 of different model compounds of bio-oil have been studied with a self-designed fluid catalytic cracking (FCC) equipment. Typical bio-oil model compounds, such as acetic acid, guaiacol, n-heptane, acetol and ethyl acetate, were chosen to study the products distribution, reaction pathway and deactivation of catalysts. The results showed: C 6 -C 8 aromatic hydrocarbons, C 2 -C 4 olefins, C 1 -C 5 alkanes, CO and CO 2 were the main products, and the selectivity of olefins was: ethylene>propylene>butylene. Catalyst characterization methods, such as FI-IR, TG-TPO and Raman, were used to study the deactivation mechanism of catalysts. According to the catalyst characterization results, a catalyst deactivation mechanism was proposed as follows: Firstly, the precursor which consisted of a large number of long chain saturated aliphatic hydrocarbons and a small amount CC of aromatics formed on the catalyst surface. Then the active sites of catalysts had been covered, the coke type changed from thermal coke to catalytic coke and gradually blocked the channels of the molecular sieve, which accelerated the deactivation of catalyst. Copyright © 2018 Elsevier B.V. All rights reserved.

  11. Accelerating molecular dynamic simulation on the cell processor and Playstation 3.

    PubMed

    Luttmann, Edgar; Ensign, Daniel L; Vaidyanathan, Vishal; Houston, Mike; Rimon, Noam; Øland, Jeppe; Jayachandran, Guha; Friedrichs, Mark; Pande, Vijay S

    2009-01-30

    Implementation of molecular dynamics (MD) calculations on novel architectures will vastly increase its power to calculate the physical properties of complex systems. Herein, we detail algorithmic advances developed to accelerate MD simulations on the Cell processor, a commodity processor found in PlayStation 3 (PS3). In particular, we discuss issues regarding memory access versus computation and the types of calculations which are best suited for streaming processors such as the Cell, focusing on implicit solvation models. We conclude with a comparison of improved performance on the PS3's Cell processor over more traditional processors. (c) 2008 Wiley Periodicals, Inc.

  12. Bio-nano interactions detected by nanochannel electrophoresis.

    PubMed

    Luan, Binquan

    2016-08-01

    Engineered nanoparticles have been widely used in industry and are present in many consumer products. However, their bio-safeties especially in a long term are largely unknown. Here, a nanochannel-electrophoresis-based method is proposed for detecting the potential bio-nano interactions that may further lead to damages to human health and/or biological environment. Through proof-of-concept molecular dynamics simulations, it was demonstrated that the transport of a protein-nanoparticle complex is very different from that of a protein along. By monitoring the change of ionic currents induced by a transported analyte as well as the transport velocities of the analyte, the complex (with bio-nano interaction) can be clearly distinguished from the protein alone (with no interaction with tested nanoparticles). © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Increasing the Impact of Materials in and beyond Bio-Nano Science.

    PubMed

    Björnmalm, Mattias; Faria, Matthew; Caruso, Frank

    2016-10-19

    This is an exciting time for the field of bio-nano science: enormous progress has been made in recent years, especially in academic research, and materials developed and studied in this area are poised to make a substantial impact in real-world applications. Herein, we discuss ways to leverage the strengths of the field, current limitations, and valuable lessons learned from neighboring fields that can be adopted to accelerate scientific discovery and translational research in bio-nano science. We identify and discuss five interconnected topics: (i) the advantages of cumulative research; (ii) the necessity of aligning projects with research priorities; (iii) the value of transparent science; (iv) the opportunities presented by "dark data"; and (v) the importance of establishing bio-nano standards.

  14. Increasing the power of accelerated molecular dynamics methods and plans to exploit the coming exascale

    NASA Astrophysics Data System (ADS)

    Voter, Arthur

    Many important materials processes take place on time scales that far exceed the roughly one microsecond accessible to molecular dynamics simulation. Typically, this long-time evolution is characterized by a succession of thermally activated infrequent events involving defects in the material. In the accelerated molecular dynamics (AMD) methodology, known characteristics of infrequent-event systems are exploited to make reactive events take place more frequently, in a dynamically correct way. For certain processes, this approach has been remarkably successful, offering a view of complex dynamical evolution on time scales of microseconds, milliseconds, and sometimes beyond. We have recently made advances in all three of the basic AMD methods (hyperdynamics, parallel replica dynamics, and temperature accelerated dynamics (TAD)), exploiting both algorithmic advances and novel parallelization approaches. I will describe these advances, present some examples of our latest results, and discuss what should be possible when exascale computing arrives in roughly five years. Funded by the U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, and by the Los Alamos Laboratory Directed Research and Development program.

  15. Optical Properties of Plasmonic Nanostructures for Bio-Imaging and Bio-Sensing Applications

    NASA Astrophysics Data System (ADS)

    Kravets, Vira V.

    Kravets, Vira V. (Ph.D., Physics). Optical properties of plasmonic nanostructures for bio-imaging and bio-sensing applications. Dissertation directed by Associate Professor Anatoliy Pinchuk. ABSTRACT. This dissertation explores the physics of free electron excitations in gold nanoparticle chains, silver nanoparticle colloids, and thin gold films. Electron excitations in nanostructures (surface plasmons, SP) are responsible for unique optical properties, which are applied in bio-sensing and bio-imaging applications. For gold nanoparticle chains, the effect of SP on resonance light absorption was studied experimentally and theoretically. Mainly, how the spectral position of the absorption peak depends on inter-particle distances. This dependence is used in “molecular rulers”, providing spatial resolution below the Rayleigh limit. The underlying theory is based on particle interaction via scattered dipole fields. Often in literature only the near-field component of the scattered field is considered. Here, I show that middle and far fields should not be neglected for calculation of extinction by particle chains. In silver nanoparticles, SP excitations produce two independent effects: (a) the intrinsic fluorescence of the particles, and (b) the enhancement of a molecule’s fluorescence by a particle’s surface. The mechanism of (a) is deduced by studying how fluorescence depends on particle size. For (b), I show that fluorescence of a dye molecule on the surface of a nanoparticle is enhanced, when compared to that of the free-standing dye. I demonstrate that the dye’s fluorescent quantum yield is dependent on the particle’s size, making labeled silver nanoparticles attractive candidates as bio-imaging agents. Labeled nanoparticles are applied to cell imaging, and their bio-compatibility with two cell lines is evaluated here. Finally, in gold films under attenuated total internal reflection (ATR) conditions, the SP create a propagating wave (SP-polariton, SPP

  16. Can Accelerators Accelerate Learning?

    NASA Astrophysics Data System (ADS)

    Santos, A. C. F.; Fonseca, P.; Coelho, L. F. S.

    2009-03-01

    The 'Young Talented' education program developed by the Brazilian State Funding Agency (FAPERJ) [1] makes it possible for high-schools students from public high schools to perform activities in scientific laboratories. In the Atomic and Molecular Physics Laboratory at Federal University of Rio de Janeiro (UFRJ), the students are confronted with modern research tools like the 1.7 MV ion accelerator. Being a user-friendly machine, the accelerator is easily manageable by the students, who can perform simple hands-on activities, stimulating interest in physics, and getting the students close to modern laboratory techniques.

  17. Results of the IEA Round Robin on Viscosity and Aging of Fast Pyrolysis Bio-oils: Long-Term Tests and Repeatability

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Elliott, Douglas C.; Oasmaa, Anja; Meier, Dietrich

    2012-11-06

    An international round robin study of the viscosity and aging of fast pyrolysis bio-oil has been undertaken recently and this work is an outgrowth from that effort. Two bio-oil samples were distributed to the laboratories for aging tests and extended viscosity studies. The accelerated aging test was defined as the change in viscosity of a sealed sample of bio-oil held for 24 h at 80 °C. The test was repeated 10 times over consecutive days to determine the repeatability of the method. Other bio-oil samples were placed in storage at three temperatures, 21 °C, 4 °C and -17 °C formore » a period up to a year to evaluate the change in viscosity. The variation in the results of the aging test was shown to be low within a given laboratory. Storage of bio-oil under refrigeration can minimize the amount of change in viscosity. The accelerated aging test gives a measure of change similar to that of 6-12 months of storage at room temperature. These results can be helpful in setting standards for use of bio-oil, which is just coming into the marketplace.« less

  18. A Bio-Inspired Two-Layer Sensing Structure of Polypeptide and Multiple-Walled Carbon Nanotube to Sense Small Molecular Gases

    PubMed Central

    Wang, Li-Chun; Su, Tseng-Hsiung; Ho, Cheng-Long; Yang, Shang-Ren; Chiu, Shih-Wen; Kuo, Han-Wen; Tang, Kea-Tiong

    2015-01-01

    In this paper, we propose a bio-inspired, two-layer, multiple-walled carbon nanotube (MWCNT)-polypeptide composite sensing device. The MWCNT serves as a responsive and conductive layer, and the nonselective polypeptide (40 mer) coating the top of the MWCNT acts as a filter into which small molecular gases pass. Instead of using selective peptides to sense specific odorants, we propose using nonselective, peptide-based sensors to monitor various types of volatile organic compounds. In this study, depending on gas interaction and molecular sizes, the randomly selected polypeptide enabled the recognition of certain polar volatile chemical vapors, such as amines, and the improved discernment of low-concentration gases. The results of our investigation demonstrated that the polypeptide-coated sensors can detect ammonia at a level of several hundred ppm and barely responded to triethylamine. PMID:25751078

  19. Metallic Glass Wire Based Localization of Kinesin/Microtubule Bio-molecular Motility System

    NASA Astrophysics Data System (ADS)

    Kim, K.; Sikora, A.; Yaginuma, S.; Nakayama, K. S.; Nakazawa, H.; Umetsu, M.; Hwang, W.; Teizer, W.

    2014-03-01

    We report electrophoretic accumulation of microtubules along metallic glass (Pd42.5Cu30Ni7.5P20) wires free-standing in solution. Microtubules are dynamic cytoskeletal filaments. Kinesin is a cytoskeletal motor protein. Functions of these bio-molecules are central to various dynamic cellular processes. Functional artificial organization of bio-molecules is a prerequisite for transferring their native functions into device applications. Fluorescence microscopy at the individual-microtubule level reveals microtubules aligning along the wire axis during the electrophoretic migration. Casein-treated electrodes are effective for releasing trapped microtubules upon removal of the external field. Furthermore, we demonstrate gliding motion of microtubules on kinesin-treated metallic glass wires. The reversible manner in the local adsorption of microtubules, the flexibility of wire electrodes, and the compatibility between the wire electrode and the bio-molecules are beneficial for spatio-temporal manipulation of the motility machinery in 3 dimensions.

  20. Identifying the Interaction of Vancomycin With Novel pH-Responsive Lipids as Antibacterial Biomaterials Via Accelerated Molecular Dynamics and Binding Free Energy Calculations.

    PubMed

    Ahmed, Shaimaa; Vepuri, Suresh B; Jadhav, Mahantesh; Kalhapure, Rahul S; Govender, Thirumala

    2018-06-01

    Nano-drug delivery systems have proven to be an efficient formulation tool to overcome the challenges with current antibiotics therapy and resistance. A series of pH-responsive lipid molecules were designed and synthesized for future liposomal formulation as a nano-drug delivery system for vancomycin at the infection site. The structures of these lipids differ from each other in respect of hydrocarbon tails: Lipid1, 2, 3 and 4 have stearic, oleic, linoleic, and linolenic acid hydrocarbon chains, respectively. The impact of variation in the hydrocarbon chain in the lipid structure on drug encapsulation and release profile, as well as mode of drug interaction, was investigated using molecular modeling analyses. A wide range of computational tools, including accelerated molecular dynamics, normal molecular dynamics, binding free energy calculations and principle component analysis, were applied to provide comprehensive insight into the interaction landscape between vancomycin and the designed lipid molecules. Interestingly, both MM-GBSA and MM-PBSA binding affinity calculations using normal molecular dynamics and accelerated molecular dynamics trajectories showed a very consistent trend, where the order of binding affinity towards vancomycin was lipid4 > lipid1 > lipid2 > lipid3. From both normal molecular dynamics and accelerated molecular dynamics, the interaction of lipid3 with vancomycin is demonstrated to be the weakest (∆G binding  = -2.17 and -11.57, for normal molecular dynamics and accelerated molecular dynamics, respectively) when compared to other complexes. We believe that the degree of unsaturation of the hydrocarbon chain in the lipid molecules may impact on the overall conformational behavior, interaction mode and encapsulation (wrapping) of the lipid molecules around the vancomycin molecule. This thorough computational analysis prior to the experimental investigation is a valuable approach to guide for predicting the encapsulation

  1. Accelerating the design of biomimetic materials by integrating RNA-seq with proteomics and materials science.

    PubMed

    Guerette, Paul A; Hoon, Shawn; Seow, Yiqi; Raida, Manfred; Masic, Admir; Wong, Fong T; Ho, Vincent H B; Kong, Kiat Whye; Demirel, Melik C; Pena-Francesch, Abdon; Amini, Shahrouz; Tay, Gavin Z; Ding, Dawei; Miserez, Ali

    2013-10-01

    Efforts to engineer new materials inspired by biological structures are hampered by the lack of genomic data from many model organisms studied in biomimetic research. Here we show that biomimetic engineering can be accelerated by integrating high-throughput RNA-seq with proteomics and advanced materials characterization. This approach can be applied to a broad range of systems, as we illustrate by investigating diverse high-performance biological materials involved in embryo protection, adhesion and predation. In one example, we rapidly engineer recombinant squid sucker ring teeth proteins into a range of structural and functional materials, including nanopatterned surfaces and photo-cross-linked films that exceed the mechanical properties of most natural and synthetic polymers. Integrating RNA-seq with proteomics and materials science facilitates the molecular characterization of natural materials and the effective translation of their molecular designs into a wide range of bio-inspired materials.

  2. Natural language processing and visualization in the molecular imaging domain.

    PubMed

    Tulipano, P Karina; Tao, Ying; Millar, William S; Zanzonico, Pat; Kolbert, Katherine; Xu, Hua; Yu, Hong; Chen, Lifeng; Lussier, Yves A; Friedman, Carol

    2007-06-01

    Molecular imaging is at the crossroads of genomic sciences and medical imaging. Information within the molecular imaging literature could be used to link to genomic and imaging information resources and to organize and index images in a way that is potentially useful to researchers. A number of natural language processing (NLP) systems are available to automatically extract information from genomic literature. One existing NLP system, known as BioMedLEE, automatically extracts biological information consisting of biomolecular substances and phenotypic data. This paper focuses on the adaptation, evaluation, and application of BioMedLEE to the molecular imaging domain. In order to adapt BioMedLEE for this domain, we extend an existing molecular imaging terminology and incorporate it into BioMedLEE. BioMedLEE's performance is assessed with a formal evaluation study. The system's performance, measured as recall and precision, is 0.74 (95% CI: [.70-.76]) and 0.70 (95% CI [.63-.76]), respectively. We adapt a JAVA viewer known as PGviewer for the simultaneous visualization of images with NLP extracted information.

  3. Co-cracking of bio-oil distillate bottoms with vacuum gas oil for enhanced production of light compounds

    USDA-ARS?s Scientific Manuscript database

    Seamless co-processing of pyrolysis bio-oil within existing petroleum refineries is the most synergistic and economic way to improve biorefinery output. Coprocessing bio-oil with vacuum gas oil (VGO) is one logical pathway. Bio-oil has a viscosity and molecular weight range similar to that of VGO, a...

  4. Accelerated Molecular Dynamics Simulations with the AMOEBA Polarizable Force Field on Graphics Processing Units

    PubMed Central

    2013-01-01

    The accelerated molecular dynamics (aMD) method has recently been shown to enhance the sampling of biomolecules in molecular dynamics (MD) simulations, often by several orders of magnitude. Here, we describe an implementation of the aMD method for the OpenMM application layer that takes full advantage of graphics processing units (GPUs) computing. The aMD method is shown to work in combination with the AMOEBA polarizable force field (AMOEBA-aMD), allowing the simulation of long time-scale events with a polarizable force field. Benchmarks are provided to show that the AMOEBA-aMD method is efficiently implemented and produces accurate results in its standard parametrization. For the BPTI protein, we demonstrate that the protein structure described with AMOEBA remains stable even on the extended time scales accessed at high levels of accelerations. For the DNA repair metalloenzyme endonuclease IV, we show that the use of the AMOEBA force field is a significant improvement over fixed charged models for describing the enzyme active-site. The new AMOEBA-aMD method is publicly available (http://wiki.simtk.org/openmm/VirtualRepository) and promises to be interesting for studying complex systems that can benefit from both the use of a polarizable force field and enhanced sampling. PMID:24634618

  5. The Use of Accelerator Mass Spectrometry in Human Health and Molecular Toxicology

    PubMed Central

    Enright, Heather A.; Malfatti, Michael A.; Zimmermann, Maike; Ognibene, Ted; Henderson, Paul; Turteltaub, Kenneth W.

    2016-01-01

    Accelerator Mass Spectrometry (AMS) has been adopted as a powerful bio-analytical method for human studies in the areas of pharmacology and toxicology. The exquisite sensitivity (10−18 mol) of AMS has facilitated studies of toxins and drugs at environmentally and physiologically relevant concentrations in humans. Such studies include: risk assessment of environmental toxicants, drug candidate selection, absolute bioavailability determination, and more recently, assessment of drug-target binding as a biomarker of response to chemotherapy. Combining AMS with complementary capabilities such as high performance liquid chromatography (HPLC) can maximize data within a single experiment and provide additional insight when assessing drugs and toxins, such as metabolic profiling. Recent advances in the AMS technology at Lawrence Livermore National Laboratory have allowed for direct coupling of AMS with complementary capabilities such as HPLC via a liquid sample moving wire interface, offering greater sensitivity compared to graphite-based analysis therefore, enabling the use of lower 14C and chemical doses, which are imperative for clinical testing. The aim of this review is to highlight the recent efforts in human studies using AMS, including technological advancements and discussion of the continued promise of AMS for innovative clinical based research. PMID:27726383

  6. Improved Statistical Sampling and Accuracy with Accelerated Molecular Dynamics on Rotatable Torsions.

    PubMed

    Doshi, Urmi; Hamelberg, Donald

    2012-11-13

    In enhanced sampling techniques, the precision of the reweighted ensemble properties is often decreased due to large variation in statistical weights and reduction in the effective sampling size. To abate this reweighting problem, here, we propose a general accelerated molecular dynamics (aMD) approach in which only the rotatable dihedrals are subjected to aMD (RaMD), unlike the typical implementation wherein all dihedrals are boosted (all-aMD). Nonrotatable and improper dihedrals are marginally important to conformational changes or the different rotameric states. Not accelerating them avoids the sharp increases in the potential energies due to small deviations from their minimum energy conformations and leads to improvement in the precision of RaMD. We present benchmark studies on two model dipeptides, Ace-Ala-Nme and Ace-Trp-Nme, simulated with normal MD, all-aMD, and RaMD. We carry out a systematic comparison between the performances of both forms of aMD using a theory that allows quantitative estimation of the effective number of sampled points and the associated uncertainty. Our results indicate that, for the same level of acceleration and simulation length, as used in all-aMD, RaMD results in significantly less loss in the effective sample size and, hence, increased accuracy in the sampling of φ-ψ space. RaMD yields an accuracy comparable to that of all-aMD, from simulation lengths 5 to 1000 times shorter, depending on the peptide and the acceleration level. Such improvement in speed and accuracy over all-aMD is highly remarkable, suggesting RaMD as a promising method for sampling larger biomolecules.

  7. Essential energy space random walk via energy space metadynamics method to accelerate molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Li, Hongzhi; Min, Donghong; Liu, Yusong; Yang, Wei

    2007-09-01

    To overcome the possible pseudoergodicity problem, molecular dynamic simulation can be accelerated via the realization of an energy space random walk. To achieve this, a biased free energy function (BFEF) needs to be priori obtained. Although the quality of BFEF is essential for sampling efficiency, its generation is usually tedious and nontrivial. In this work, we present an energy space metadynamics algorithm to efficiently and robustly obtain BFEFs. Moreover, in order to deal with the associated diffusion sampling problem caused by the random walk in the total energy space, the idea in the original umbrella sampling method is generalized to be the random walk in the essential energy space, which only includes the energy terms determining the conformation of a region of interest. This essential energy space generalization allows the realization of efficient localized enhanced sampling and also offers the possibility of further sampling efficiency improvement when high frequency energy terms irrelevant to the target events are free of activation. The energy space metadynamics method and its generalization in the essential energy space for the molecular dynamics acceleration are demonstrated in the simulation of a pentanelike system, the blocked alanine dipeptide model, and the leucine model.

  8. Diffraction-based BioCD biosensor for point-of-care diagnostics

    NASA Astrophysics Data System (ADS)

    Choi, H.; Chang, C.; Savran, C.; Nolte, D.

    2018-02-01

    The BioCD platform technology uses spinning-disk interferometry to detect molecular binding to target molecular probes in biological samples. Interferometric configurations have included differential phase contrast and in-line quadrature detection. For the detection of extremely low analyte concentrations, nano- or microparticles can enhance the signal through background-free diffraction detection. Diffraction signal measurements on BioCD biosensors are achieved by forming gratings on a disc surface. The grating pattern was printed with biotinylated bovine serum albumin (BSA) and streptavidin coated beads were deployed. The diameter of the beads was 1 micron and strong protein bonding occurs between BSA and streptavidin-coated beads at the printed location. The wavelength for the protein binding detection was 635 nm. The periodic pattern on the disc amplified scattered light into the first-order diffraction position. The diffracted signal contains Mie scattering and a randomly-distributed-bead noise contributions. Variation of the grating pattern periodicity modulates the diffraction efficiency. To test multiple spatial frequencies within a single scan, we designed a fan-shaped grating to perform frequency filter multiplexing on a diffraction-based BioCD.

  9. Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation.

    PubMed

    Miao, Yinglong; Feher, Victoria A; McCammon, J Andrew

    2015-08-11

    A Gaussian accelerated molecular dynamics (GaMD) approach for simultaneous enhanced sampling and free energy calculation of biomolecules is presented. By constructing a boost potential that follows Gaussian distribution, accurate reweighting of the GaMD simulations is achieved using cumulant expansion to the second order. Here, GaMD is demonstrated on three biomolecular model systems: alanine dipeptide, chignolin folding, and ligand binding to the T4-lysozyme. Without the need to set predefined reaction coordinates, GaMD enables unconstrained enhanced sampling of these biomolecules. Furthermore, the free energy profiles obtained from reweighting of the GaMD simulations allow us to identify distinct low-energy states of the biomolecules and characterize the protein-folding and ligand-binding pathways quantitatively.

  10. Explorative search of distributed bio-data to answer complex biomedical questions

    PubMed Central

    2014-01-01

    Background The huge amount of biomedical-molecular data increasingly produced is providing scientists with potentially valuable information. Yet, such data quantity makes difficult to find and extract those data that are most reliable and most related to the biomedical questions to be answered, which are increasingly complex and often involve many different biomedical-molecular aspects. Such questions can be addressed only by comprehensively searching and exploring different types of data, which frequently are ordered and provided by different data sources. Search Computing has been proposed for the management and integration of ranked results from heterogeneous search services. Here, we present its novel application to the explorative search of distributed biomedical-molecular data and the integration of the search results to answer complex biomedical questions. Results A set of available bioinformatics search services has been modelled and registered in the Search Computing framework, and a Bioinformatics Search Computing application (Bio-SeCo) using such services has been created and made publicly available at http://www.bioinformatics.deib.polimi.it/bio-seco/seco/. It offers an integrated environment which eases search, exploration and ranking-aware combination of heterogeneous data provided by the available registered services, and supplies global results that can support answering complex multi-topic biomedical questions. Conclusions By using Bio-SeCo, scientists can explore the very large and very heterogeneous biomedical-molecular data available. They can easily make different explorative search attempts, inspect obtained results, select the most appropriate, expand or refine them and move forward and backward in the construction of a global complex biomedical query on multiple distributed sources that could eventually find the most relevant results. Thus, it provides an extremely useful automated support for exploratory integrated bio search, which is

  11. Accelerating research into bio-based FDCA-polyesters by using small scale parallel film reactors.

    PubMed

    Gruter, Gert-Jan M; Sipos, Laszlo; Adrianus Dam, Matheus

    2012-02-01

    High Throughput experimentation has been well established as a tool in early stage catalyst development and catalyst and process scale-up today. One of the more challenging areas of catalytic research is polymer catalysis. The main difference with most non-polymer catalytic conversions is the fact that the product is not a well defined molecule and the catalytic performance cannot be easily expressed only in terms of catalyst activity and selectivity. In polymerization reactions, polymer chains are formed that can have various lengths (resulting in a molecular weight distribution rather than a defined molecular weight), that can have different compositions (when random or block co-polymers are produced), that can have cross-linking (often significantly affecting physical properties), that can have different endgroups (often affecting subsequent processing steps) and several other variations. In addition, for polyolefins, mass and heat transfer, oxygen and moisture sensitivity, stereoregularity and many other intrinsic features make relevant high throughput screening in this field an incredible challenge. For polycondensation reactions performed in the melt often the viscosity becomes already high at modest molecular weights, which greatly influences mass transfer of the condensation product (often water or methanol). When reactions become mass transfer limited, catalyst performance comparison is often no longer relevant. This however does not mean that relevant experiments for these application areas cannot be performed on small scale. Relevant catalyst screening experiments for polycondensation reactions can be performed in very efficient small scale parallel equipment. Both transesterification and polycondensation as well as post condensation through solid-stating in parallel equipment have been developed. Next to polymer synthesis, polymer characterization also needs to be accelerated without making concessions to quality in order to draw relevant conclusions.

  12. Rethinking Value in the Bio-economy

    PubMed Central

    2016-01-01

    Current debates in science and technology studies emphasize that the bio-economy—or, the articulation of capitalism and biotechnology—is built on notions of commodity production, commodification, and materiality, emphasizing that it is possible to derive value from body parts, molecular and cellular tissues, biological processes, and so on. What is missing from these perspectives, however, is consideration of the political-economic actors, knowledges, and practices involved in the creation and management of value. As part of a rethinking of value in the bio-economy, this article analyzes three key political-economic processes: financialization, capitalization, and assetization. In doing so, it argues that value is managed as part of a series of valuation practices, it is not inherent in biological materialities. PMID:28458406

  13. Optofluidic Bio-Lasers: Concept and Applications

    PubMed Central

    Fan, Xudong; Yun, Seok-Hyun

    2014-01-01

    An optofluidic bio-laser integrates biological materials into the gain medium while forming an optical cavity in the fluidic environment, either on a microfluidic chip or within a biological system. The laser emission has characteristics fundamentally different from conventional fluorescence emission. It can be highly sensitive to a specific molecular change in the gain medium as the light-matter interaction is amplified by the resonance in the cavity. The enhanced sensitivity can be used to probe and quantify the underlying biochemical and biological processes in vitro in a microfluidic device, in situ in a cell (cytosol), or in vivo in a live organism. Here we describe the principle of the optofluidic bio-laser, review its recent progress and provide an outlook of this emerging technology. PMID:24481219

  14. NETTAB 2012 on "Integrated Bio-Search"

    PubMed Central

    2014-01-01

    The NETTAB 2012 workshop, held in Como on November 14-16, 2012, was devoted to "Integrated Bio-Search", that is to technologies, methods, architectures, systems and applications for searching, retrieving, integrating and analyzing data, information, and knowledge with the aim of answering complex bio-medical-molecular questions, i.e. some of the most challenging issues in bioinformatics today. It brought together about 80 researchers working in the field of Bioinformatics, Computational Biology, Biology, Computer Science and Engineering. More than 50 scientific contributions, including keynote and tutorial talks, oral communications, posters and software demonstrations, were presented at the workshop. This preface provides a brief overview of the workshop and shortly introduces the peer-reviewed manuscripts that were accepted for publication in this Supplement. PMID:24564635

  15. Anomalous acceleration of ions in a plasma accelerator with an anodic layer

    NASA Astrophysics Data System (ADS)

    V, M. BARDAKOV; S, D. IVANOV; A, V. KAZANTSEV; N, A. STROKIN; A, N. STUPIN; Binhao, JIANG; Zhenyu, WANG

    2018-03-01

    In a plasma accelerator with an anodic layer (PAAL), we discovered experimentally the effect of ‘super-acceleration’ of the bulk of the ions to energies W exceeding the energy equivalent to the discharge voltage V d. The E × B discharge was ignited in an environment of atomic argon and helium and molecular nitrogen. Singly charged argon ions were accelerated most effectively in the case of the largest discharge currents and pressure P of the working gas. Helium ions with W > eV d (e being the electron charge) were only recorded at maximum pressures. Molecular nitrogen was not accelerated to energies W > eV d. Anomalous acceleration is realized in the range of radial magnetic fields on the anode 2.8 × 10 -2 ≤ B rA ≤ 4 × 10 -2 T. It was also found analytically that the cathode of the accelerator can receive anomalously accelerated ions. In this case, the value of the potential in the anodic layer becomes higher than the anode potential, and the anode current exceeds some critical value. Numerical modeling in terms of the developed theory showed qualitative agreement between modeling data and measurements.

  16. Biologically active compounds to develop bioelectronics and bio photonics

    NASA Astrophysics Data System (ADS)

    Mishra, Ashok Kumar; Tiwari, Satya Prakash

    2018-05-01

    Recent reports on biomaterials and biological systems at nano scale provide researchers with a fertile ground with regard to materials, enabling bioelectronics, bio sensing and new nanotechnologies that cover a wide range of applications. The signal transductions have been reported for many biological phenomenons and new field of biophysics namely Biosensors and Bioelectronics have been emerged out. The advances in the study of various aspects of bio molecules like electrical, optical, thermal etc has established the interesting area of research like biophotonics, nanobiotechnology, molecular solid, molecular liquids, bio instrumentation etc. The present study discusses the some aspects and applications of the bioprocess yields nanostructures that are nearly flawless in composition, stereo specific in structure, and flexible. Furthermore, these biomaterials are environment friendly because they are biodegradable in nature. Biological compounds are self assembled into complex nanostructures and behave like a system possessing long range hierarchical nanoscale order. In addition, chemical modification and genetic engineering can be used to modify bio materials to enhance a specific property. Various biomaterials have been reported which allow nanostructure control for nano photonic applications. The dielectric and conduction properties of the bio molecules have been the subject of many investigations. As a result, there exist a wealth of valuable information on the charge transport and rotational properties of many bio molecules. Amino acids and proteins, nucleic acids, lipids, cell and tissues have been characterized over a wide frequency spectrum ranging from a few hertz to Giga hertz. In certain cases, dielectric measurements have been exploited to probe the physical changes taking place in biologically important structures, for example, in lipid phase transition process in membrane. The phase transition in membrane may be analyzed by applying the theory for

  17. Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation

    PubMed Central

    2016-01-01

    A Gaussian accelerated molecular dynamics (GaMD) approach for simultaneous enhanced sampling and free energy calculation of biomolecules is presented. By constructing a boost potential that follows Gaussian distribution, accurate reweighting of the GaMD simulations is achieved using cumulant expansion to the second order. Here, GaMD is demonstrated on three biomolecular model systems: alanine dipeptide, chignolin folding, and ligand binding to the T4-lysozyme. Without the need to set predefined reaction coordinates, GaMD enables unconstrained enhanced sampling of these biomolecules. Furthermore, the free energy profiles obtained from reweighting of the GaMD simulations allow us to identify distinct low-energy states of the biomolecules and characterize the protein-folding and ligand-binding pathways quantitatively. PMID:26300708

  18. On the Use of Accelerated Molecular Dynamics to Enhance Configurational Sampling in Ab Initio Simulations.

    PubMed

    Bucher, Denis; Pierce, Levi C T; McCammon, J Andrew; Markwick, Phineus R L

    2011-04-12

    We have implemented the accelerated molecular dynamics approach (Hamelberg, D.; Mongan, J.; McCammon, J. A. J. Chem. Phys. 2004, 120 (24), 11919) in the framework of ab initio MD (AIMD). Using three simple examples, we demonstrate that accelerated AIMD (A-AIMD) can be used to accelerate solvent relaxation in AIMD simulations and facilitate the detection of reaction coordinates: (i) We show, for one cyclohexane molecule in the gas phase, that the method can be used to accelerate the rate of the chair-to-chair interconversion by a factor of ∼1 × 10(5), while allowing for the reconstruction of the correct canonical distribution of low-energy states; (ii) We then show, for a water box of 64 H(2)O molecules, that A-AIMD can also be used in the condensed phase to accelerate the sampling of water conformations, without affecting the structural properties of the solvent; and (iii) The method is then used to compute the potential of mean force (PMF) for the dissociation of Na-Cl in water, accelerating the convergence by a factor of ∼3-4 compared to conventional AIMD simulations.(2) These results suggest that A-AIMD is a useful addition to existing methods for enhanced conformational and phase-space sampling in solution. While the method does not make the use of collective variables superfluous, it also does not require the user to define a set of collective variables that can capture all the low-energy minima on the potential energy surface. This property may prove very useful when dealing with highly complex multidimensional systems that require a quantum mechanical treatment.

  19. Bio-prospecting of distillery yeasts as bio-control and bio-remediation agents.

    PubMed

    Ubeda, Juan F; Maldonado, María; Briones, Ana I; Francisco, J Fernández; González, Francisco J

    2014-05-01

    This work constitutes a preliminary study in which the capacity of non-Saccharomyces yeasts isolated from ancient distilleries as bio-control agents against moulds and in the treatment of waste waters contaminated by heavy metals-i.e. bio-remediation-is shown. In the first control assays, antagonist effect between non-Saccharomyces yeasts, their extracts and supernatants against some moulds, analysing the plausible (not exhaustive) involved factors were qualitatively verified. In addition, two enzymatic degrading properties of cell wall plant polymers, quitinolitic and pectinolitic, were screened. Finally, their use as agents of bio-remediation of three heavy metals (cadmium, chromium and lead) was analysed semi-quantitatively. The results showed that all isolates belonging to Pichia species effectively inhibited all moulds assayed. Moreover, P. kudriavzevii is a good candidate for both bio-control and bio-remediation because it inhibited moulds and accumulated the major proportion of the three tested metals.

  20. Integrating protein structural dynamics and evolutionary analysis with Bio3D.

    PubMed

    Skjærven, Lars; Yao, Xin-Qiu; Scarabelli, Guido; Grant, Barry J

    2014-12-10

    Popular bioinformatics approaches for studying protein functional dynamics include comparisons of crystallographic structures, molecular dynamics simulations and normal mode analysis. However, determining how observed displacements and predicted motions from these traditionally separate analyses relate to each other, as well as to the evolution of sequence, structure and function within large protein families, remains a considerable challenge. This is in part due to the general lack of tools that integrate information of molecular structure, dynamics and evolution. Here, we describe the integration of new methodologies for evolutionary sequence, structure and simulation analysis into the Bio3D package. This major update includes unique high-throughput normal mode analysis for examining and contrasting the dynamics of related proteins with non-identical sequences and structures, as well as new methods for quantifying dynamical couplings and their residue-wise dissection from correlation network analysis. These new methodologies are integrated with major biomolecular databases as well as established methods for evolutionary sequence and comparative structural analysis. New functionality for directly comparing results derived from normal modes, molecular dynamics and principal component analysis of heterogeneous experimental structure distributions is also included. We demonstrate these integrated capabilities with example applications to dihydrofolate reductase and heterotrimeric G-protein families along with a discussion of the mechanistic insight provided in each case. The integration of structural dynamics and evolutionary analysis in Bio3D enables researchers to go beyond a prediction of single protein dynamics to investigate dynamical features across large protein families. The Bio3D package is distributed with full source code and extensive documentation as a platform independent R package under a GPL2 license from http://thegrantlab.org/bio3d/ .

  1. Results of the International Energy Agency Round Robin on Fast Pyrolysis Bio-oil Production

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Elliott, Douglas C.; Meier, Dietrich; Oasmaa, Anja

    An international round robin study of the production of fast pyrolysis bio-oil was undertaken. Fifteen institutions in six countries contributed. Three biomass samples were distributed to the laboratories for processing in fast pyrolysis reactors. Samples of the bio-oil produced were transported to a central analytical laboratory for analysis. The round robin was focused on validating the pyrolysis community understanding of production of fast pyrolysis bio-oil by providing a common feedstock for bio-oil preparation. The round robin included: •distribution of 3 feedstock samples from a common source to each participating laboratory; •preparation of fast pyrolysis bio-oil in each laboratory with themore » 3 feedstocks provided; •return of the 3 bio-oil products (minimum 500 ml) with operational description to a central analytical laboratory for bio-oil property determination. The analyses of interest were: density, viscosity, dissolved water, filterable solids, CHN, S, trace element analysis, ash, total acid number, pyrolytic lignin, and accelerated aging of bio-oil. In addition, an effort was made to compare the bio-oil components to the products of analytical pyrolysis through GC/MS analysis. The results showed that clear differences can occur in fast pyrolysis bio-oil properties by applying different reactor technologies or configurations. The comparison to analytical pyrolysis method suggested that Py-GC/MS could serve as a rapid screening method for bio-oil composition when produced in fluid-bed reactors. Furthermore, hot vapor filtration generally resulted in the most favorable bio-oil product, with respect to water, solids, viscosity, and total acid number. These results can be helpful in understanding the variation in bio-oil production methods and their effects on bio-oil product composition.« less

  2. Bio-oil based biorefinery strategy for the production of succinic acid.

    PubMed

    Wang, Caixia; Thygesen, Anders; Liu, Yilan; Li, Qiang; Yang, Maohua; Dang, Dan; Wang, Ze; Wan, Yinhua; Lin, Weigang; Xing, Jianmin

    2013-01-01

    Succinic acid is one of the key platform chemicals which can be produced via biotechnology process instead of petrochemical process. Biomass derived bio-oil have been investigated intensively as an alternative of diesel and gasoline fuels. Bio-oil could be fractionized into organic phase and aqueous phase parts. The organic phase bio-oil can be easily upgraded to transport fuel. The aqueous phase bio-oil (AP-bio-oil) is of low value. There is no report for its usage or upgrading via biological methods. In this paper, the use of AP-bio-oil for the production of succinic acid was investigated. The transgenic E. coli strain could grow in modified M9 medium containing 20 v/v% AP-bio-oil with an increase in OD from 0.25 to 1.09. And 0.38 g/L succinic acid was produced. With the presence of 4 g/L glucose in the medium, succinic acid concentration increased from 1.4 to 2.4 g/L by addition of 20 v/v% AP-bio-oil. When enzymatic hydrolysate of corn stover was used as carbon source, 10.3 g/L succinic acid was produced. The obtained succinic acid concentration increased to 11.5 g/L when 12.5 v/v% AP-bio-oil was added. However, it decreased to 8 g/L when 50 v/v% AP-bio-oil was added. GC-MS analysis revealed that some low molecular carbon compounds in the AP-bio-oil were utilized by E. coli. The results indicate that AP-bio-oil can be used by E. coli for cell growth and succinic acid production.

  3. A Model Study to Unravel the Complexity of Bio-Oil from Organic Wastes.

    PubMed

    Croce, Annamaria; Battistel, Ezio; Chiaberge, Stefano; Spera, Silvia; De Angelis, Francesco; Reale, Samantha

    2017-01-10

    Binary and ternary mixtures of cellulose, bovine serum albumin (BSA) and tripalmitin, as biomass reference compounds for carbohydrates, proteins and triglycerides, respectively, were treated under hydrothermal liquefaction (HTL) conditions to describe the main reaction pathways involved in the process of bio-oil production from municipal organic wastes. Several analytical techniques (elemental analysis, GC-MS, atmospheric-pressure photo-ionisation high-resolution Fourier transform ion cyclotron resonance mass spectrometry, and 13 C cross-polarisation magic-angle spinning NMR spectroscopy) were used for the molecular-level characterisation of the resulting aqueous phase, solid residue and bio-oil, in particular. The main reaction pathways led to free fatty acids, fatty acid amides, 2,5-diketopiperazines and Maillard-type compounds as the main components of the bio-oil. The relationship of such compounds to the original components of the biomass was thus determined, which highlights the fate of the heteroatom-containing molecules in particular. Finally, the molecular composition of the bio-oils from our reference compounds was matched with that of the bio-oil from municipal organic waste biomass by comparing their high-resolution Fourier transform ion cyclotron resonance mass spectra, and we obtained a surprisingly high similarity. Hence, the ternary mixture acts as a reliable biomass model and is a powerful tool to clarify the degradation mechanisms that occur in the biomass under HTL treatment, with the ultimate goal to improve the HTL process itself by modulating the input of the organic starting matter and then the upgrading steps to bio-fuels. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Bio-drying of municipal solid waste with high water content by aeration procedures regulation and inoculation.

    PubMed

    Zhang, Dong-Qing; He, Pin-Jing; Jin, Tai-Feng; Shao, Li-Ming

    2008-12-01

    To improve the water content reduction of municipal solid waste with high water content, the operations of supplementing a hydrolytic stage prior to aerobic degradation and inoculating the bio-drying products were conducted. A 'bio-drying index' was used to evaluate the bio-drying performance. For the aerobic processes, the inoculation accelerated organics degradation, enhanced the lignocelluloses degradation rate by 10.4%, and lowered water content by 7.0%. For the combined hydrolytic-aerobic processes, the inoculum addition had almost no positive effect on the bio-drying efficiency, but it enhanced the lignocelluloses degradation rate by 9.6% and strengthened the acidogenesis in the hydrolytic stage. Compared with the aerobic processes, the combined processes had a higher bio-drying index (4.20 for non-inoculated and 3.67 for the inoculated trials). Moreover, the lowest final water content occurred in the combined process without inoculation (50.5% decreased from an initial 72.0%).

  5. Bio-inorganic synthesis of ZnO powders using recombinant His-tagged ZnO binding peptide as a promoter.

    PubMed

    Song, Lei; Liu, Yingying; Zhang, Zhifang; Wang, Xi; Chen, Jinchun

    2010-10-01

    Inorganic-binding peptides termed as genetically engineered polypeptides for inorganics (GEPIs), are small peptide sequences selected via combinatorial biology-based protocols of phage or cell surface display technologies. Recent advances in nanotechnology and molecular biology allow the engineering of these peptides with specific affinity to inorganics, often used as molecular linkers or assemblers, to facilitate materials synthesis, which provides a new insight into the material science and engineering field. As a case study on this biomimetic application, here we report a novel biosynthetic ZnO binding protein and its application in promoting bio-inorganic materials synthesis. In brief, the gene encoding a ZnO binding peptide(ZBP) was genetically fused with His(6)-tag and GST-tag using E.coli expression vector pET-28a (+) and pGEX-4T-3. The recombinant protein GST-His-ZBP was expressed, purified with Ni-NTA system, identified by SDS-PAGE electrophoresis and Western blot analysis and confirmed by liquid chromatography-mass spectrometry/mass spectrometry (LC-MS/MS) analysis. Affinity adsorption test demonstrated that the fusion protein had a specific avidity for ZnO nanoparticles (NPs). Results from the bio-inorganic synthesis experiment indicated that the new protein played a promoting part in grain refinement and accelerated precipitation during the formation of the ultra-fine precursor powders in the Zn(OH)(2) sol. X-ray diffraction (XRD) analysis on the final products after calcining the precursor powders showed that hexagonal wurtzite ZnO crystals were obtained. Our work suggested a novel approach to the application about the organic-inorganic interactions.

  6. Bio-oil based biorefinery strategy for the production of succinic acid

    PubMed Central

    2013-01-01

    Background Succinic acid is one of the key platform chemicals which can be produced via biotechnology process instead of petrochemical process. Biomass derived bio-oil have been investigated intensively as an alternative of diesel and gasoline fuels. Bio-oil could be fractionized into organic phase and aqueous phase parts. The organic phase bio-oil can be easily upgraded to transport fuel. The aqueous phase bio-oil (AP-bio-oil) is of low value. There is no report for its usage or upgrading via biological methods. In this paper, the use of AP-bio-oil for the production of succinic acid was investigated. Results The transgenic E. coli strain could grow in modified M9 medium containing 20 v/v% AP-bio-oil with an increase in OD from 0.25 to 1.09. And 0.38 g/L succinic acid was produced. With the presence of 4 g/L glucose in the medium, succinic acid concentration increased from 1.4 to 2.4 g/L by addition of 20 v/v% AP-bio-oil. When enzymatic hydrolysate of corn stover was used as carbon source, 10.3 g/L succinic acid was produced. The obtained succinic acid concentration increased to 11.5 g/L when 12.5 v/v% AP-bio-oil was added. However, it decreased to 8 g/L when 50 v/v% AP-bio-oil was added. GC-MS analysis revealed that some low molecular carbon compounds in the AP-bio-oil were utilized by E. coli. Conclusions The results indicate that AP-bio-oil can be used by E. coli for cell growth and succinic acid production. PMID:23657107

  7. Chem/bio sensing with non-classical light and integrated photonics.

    PubMed

    Haas, J; Schwartz, M; Rengstl, U; Jetter, M; Michler, P; Mizaikoff, B

    2018-01-29

    Modern quantum technology currently experiences extensive advances in applicability in communications, cryptography, computing, metrology and lithography. Harnessing this technology platform for chem/bio sensing scenarios is an appealing opportunity enabling ultra-sensitive detection schemes. This is further facilliated by the progress in fabrication, miniaturization and integration of visible and infrared quantum photonics. Especially, the combination of efficient single-photon sources together with waveguiding/sensing structures, serving as active optical transducer, as well as advanced detector materials is promising integrated quantum photonic chem/bio sensors. Besides the intrinsic molecular selectivity and non-destructive character of visible and infrared light based sensing schemes, chem/bio sensors taking advantage of non-classical light sources promise sensitivities beyond the standard quantum limit. In the present review, recent achievements towards on-chip chem/bio quantum photonic sensing platforms based on N00N states are discussed along with appropriate recognition chemistries, facilitating the detection of relevant (bio)analytes at ultra-trace concentration levels. After evaluating recent developments in this field, a perspective for a potentially promising sensor testbed is discussed for reaching integrated quantum sensing with two fiber-coupled GaAs chips together with semiconductor quantum dots serving as single-photon sources.

  8. Controlling protein molecular dynamics: How to accelerate folding while preserving the native state

    NASA Astrophysics Data System (ADS)

    Jensen, Christian H.; Nerukh, Dmitry; Glen, Robert C.

    2008-12-01

    The dynamics of peptides and proteins generated by classical molecular dynamics (MD) is described by using a Markov model. The model is built by clustering the trajectory into conformational states and estimating transition probabilities between the states. Assuming that it is possible to influence the dynamics of the system by varying simulation parameters, we show how to use the Markov model to determine the parameter values that preserve the folded state of the protein and at the same time, reduce the folding time in the simulation. We investigate this by applying the method to two systems. The first system is an imaginary peptide described by given transition probabilities with a total folding time of 1μs. We find that only small changes in the transition probabilities are needed to accelerate (or decelerate) the folding. This implies that folding times for slowly folding peptides and proteins calculated using MD cannot be meaningfully compared to experimental results. The second system is a four residue peptide valine-proline-alanine-leucine in water. We control the dynamics of the transitions by varying the temperature and the atom masses. The simulation results show that it is possible to find the combinations of parameter values that accelerate the dynamics and at the same time preserve the native state of the peptide. A method for accelerating larger systems without performing simulations for the whole folding process is outlined.

  9. Efficient synthesis of molecularly imprinted polymers with bio-recognition sites for the selective separation of bovine hemoglobin.

    PubMed

    Zhang, Zulei; Li, Lei

    2018-06-01

    We developed a facile approach to the construction of bio-recognition sites in silica nanoparticles for efficient separation of bovine hemoglobin based on amino-functionalized silica nanoparticles grafting by 3-aminopropyltriethoxylsilane providing hydrogen bonds with bovine hemoglobin through surface molecularly imprinting technology. The resulting amino-functionalized silica surface molecularly imprinted polymers were characterized using scanning electron microscope, transmission electronic microscopy, Fourier transform infrared spectroscopy, X-ray photoelectron spectroscopy, and thermogravimetric analysis. Results showed that the as-synthesized imprinted polymers exhibited spherical morphology and favorable thermal stability. The binding adsorption experiments showed that the imprinted polymers can reach equilibrium within 1 h. The Langmuir isotherm and pseudo-second-order kinetic model fitted the adsorption data well. Meanwhile, the imprinted polymers possessed a maximum binding capacity up to 90.3 mg/g and highly selectivity for the recognition of bovine hemoglobin. Moreover, such high binding capacity and selectivity retained after eight cycles, indicating the good stability and reusability of the imprinted polymers. Finally, successful application in the selective recognition of bovine hemoglobin from a real bovine blood sample indicated that the imprinted polymers displayed great potentials in efficient purification and separation of target proteins. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. A noble metal-free proton-exchange membrane fuel cell based on bio-inspired molecular catalysts.

    PubMed

    Tran, P D; Morozan, A; Archambault, S; Heidkamp, J; Chenevier, P; Dau, H; Fontecave, M; Martinent, A; Jousselme, B; Artero, V

    2015-03-01

    Hydrogen is a promising energy vector for storing renewable energies: obtained from water-splitting, in electrolysers or photoelectrochemical cells, it can be turned back to electricity on demand in fuel cells (FCs). Proton exchange membrane (PEM) devices with low internal resistance, high compactness and stability are an attractive technology optimized over decades, affording fast start-up times and low operating temperatures. However, they rely on the powerful catalytic properties of noble metals such as platinum, while lower cost, more abundant materials would be needed for economic viability. Replacing these noble metals at both electrodes has long proven to be a difficult task, so far incompatible with PEM technologies. Here we take advantage of newly developed bio-inspired molecular H 2 oxidation catalysts and noble metal-free O 2 -reducing materials, to fabricate a noble metal-free PEMFC, with an 0.74 V open circuit voltage and a 23 μW cm -2 output power under technologically relevant conditions. X-ray absorption spectroscopy measurements confirm that the catalysts are stable and retain their structure during turnover.

  11. A Gas-Surface Interaction Model based on Accelerated Reactive Molecular Dynamics for Hypersonic Conditions including Thermal Conduction

    DTIC Science & Technology

    2012-02-28

    Interaction Model based on Accelerated Reactive Molecular Dynamics for Hypersonic conditions including Thermal Conduction FA9550-09-1-0157 Schwartzentruber...Dynamics for Hypersonic Conditions including Thermal Conduction Grant/Contract Number: FA9550-09-1-0157 Program Manager: Dr. John Schmisseur PI...through the boundary layer and may chemically react with the vehicle’s thermal protection system (TPS). Many TPS materials act as a catalyst for the

  12. Advanced Nanoporous Materials for Micro-Gravimetric Sensing to Trace-Level Bio/Chemical Molecules

    PubMed Central

    Xu, Pengcheng; Li, Xinxin; Yu, Haitao; Xu, Tiegang

    2014-01-01

    Functionalized nanoporous materials have been developed recently as bio/chemical sensing materials. Due to the huge specific surface of the nano-materials for molecular adsorption, high hopes have been placed on gravimetric detection with micro/nano resonant cantilevers for ultra-sensitive sensing of low-concentration bio/chemical substances. In order to enhance selectivity of the gravimetric resonant sensors to the target molecules, it is crucial to modify specific groups onto the pore-surface of the nano-materials. By loading the nanoporous sensing material onto the desired region of the mass-type transducers like resonant cantilevers, the micro-gravimetric bio/chemical sensors can be formed. Recently, such micro-gravimetric bio/chemical sensors have been successfully applied for rapid or on-the-spot detection of various bio/chemical molecules at the trace-concentration level. The applicable nanoporous sensing materials include mesoporous silica, zeolite, nanoporous graphene oxide (GO) and so on. This review article focuses on the recent achievements in design, preparation, functionalization and characterization of advanced nanoporous sensing materials for micro-gravimetric bio/chemical sensing. PMID:25313499

  13. R&D in micro-nano-bio systems and contribution to pHealth.

    PubMed

    Lymberis, Andreas

    2012-01-01

    The capacity to research, develop and manufacture systems that employ components based on nano- and microstructures with biological functionality, and are capable to share, ubiquitously, information is at the forefront of worldwide competition. A new generation of advanced materials, processes and emerging technologies is building up enabling highly integrated, miniaturized and smart micro-nano-bio-systems to be engineered. These fast technology developments are also stimulating the explosive growth in life sciences, which is leading to an ever increasing understanding of life at the sub-cellular and molecular level. By bringing these parallel developments to biomedicine and health, ultrafast and sensitive systems can be developed to prevent illness, to support lifestyle, to make early diagnosis or treat diseases with high accuracy and less invasiveness, and to support body functions or to replace lost functionality. Such systems will enable the delivery of individualized health services with better access and outcomes at lower costs than previously deemed possible, making a substantial contribution to bringing healthcare expenditures under control and increase its productivity. The MNBS (Micro-Nano-Bio Systems) group of EU funded projects aims at speeding up the convergence of micro- and nanotechnology with the life sciences and accelerating the development of highly integrated diagnostic, monitoring and therapeutics devices. This paper presents R&D activities supported through the MNBS group that are relevant to pHealth and discusses directions to be taken in order to overcome the current problems. Finally, it addresses future challenges to build highly integrated and reliable systems including innovation and usability issues.

  14. Replica Exchange Gaussian Accelerated Molecular Dynamics: Improved Enhanced Sampling and Free Energy Calculation.

    PubMed

    Huang, Yu-Ming M; McCammon, J Andrew; Miao, Yinglong

    2018-04-10

    Through adding a harmonic boost potential to smooth the system potential energy surface, Gaussian accelerated molecular dynamics (GaMD) provides enhanced sampling and free energy calculation of biomolecules without the need of predefined reaction coordinates. This work continues to improve the acceleration power and energy reweighting of the GaMD by combining the GaMD with replica exchange algorithms. Two versions of replica exchange GaMD (rex-GaMD) are presented: force constant rex-GaMD and threshold energy rex-GaMD. During simulations of force constant rex-GaMD, the boost potential can be exchanged between replicas of different harmonic force constants with fixed threshold energy. However, the algorithm of threshold energy rex-GaMD tends to switch the threshold energy between lower and upper bounds for generating different levels of boost potential. Testing simulations on three model systems, including the alanine dipeptide, chignolin, and HIV protease, demonstrate that through continuous exchanges of the boost potential, the rex-GaMD simulations not only enhance the conformational transitions of the systems but also narrow down the distribution width of the applied boost potential for accurate energetic reweighting to recover biomolecular free energy profiles.

  15. GPU-Accelerated Molecular Dynamics Simulation to Study Liquid Crystal Phase Transition Using Coarse-Grained Gay-Berne Anisotropic Potential.

    PubMed

    Chen, Wenduo; Zhu, Youliang; Cui, Fengchao; Liu, Lunyang; Sun, Zhaoyan; Chen, Jizhong; Li, Yunqi

    2016-01-01

    Gay-Berne (GB) potential is regarded as an accurate model in the simulation of anisotropic particles, especially for liquid crystal (LC) mesogens. However, its computational complexity leads to an extremely time-consuming process for large systems. Here, we developed a GPU-accelerated molecular dynamics (MD) simulation with coarse-grained GB potential implemented in GALAMOST package to investigate the LC phase transitions for mesogens in small molecules, main-chain or side-chain polymers. For identical mesogens in three different molecules, on cooling from fully isotropic melts, the small molecules form a single-domain smectic-B phase, while the main-chain LC polymers prefer a single-domain nematic phase as a result of connective restraints in neighboring mesogens. The phase transition of side-chain LC polymers undergoes a two-step process: nucleation of nematic islands and formation of multi-domain nematic texture. The particular behavior originates in the fact that the rotational orientation of the mesogenes is hindered by the polymer backbones. Both the global distribution and the local orientation of mesogens are critical for the phase transition of anisotropic particles. Furthermore, compared with the MD simulation in LAMMPS, our GPU-accelerated code is about 4 times faster than the GPU version of LAMMPS and at least 200 times faster than the CPU version of LAMMPS. This study clearly shows that GPU-accelerated MD simulation with GB potential in GALAMOST can efficiently handle systems with anisotropic particles and interactions, and accurately explore phase differences originated from molecular structures.

  16. BioMAJ: a flexible framework for databanks synchronization and processing.

    PubMed

    Filangi, Olivier; Beausse, Yoann; Assi, Anthony; Legrand, Ludovic; Larré, Jean-Marc; Martin, Véronique; Collin, Olivier; Caron, Christophe; Leroy, Hugues; Allouche, David

    2008-08-15

    Large- and medium-scale computational molecular biology projects require accurate bioinformatics software and numerous heterogeneous biological databanks, which are distributed around the world. BioMAJ provides a flexible, robust, fully automated environment for managing such massive amounts of data. The JAVA application enables automation of the data update cycle process and supervision of the locally mirrored data repository. We have developed workflows that handle some of the most commonly used bioinformatics databases. A set of scripts is also available for post-synchronization data treatment consisting of indexation or format conversion (for NCBI blast, SRS, EMBOSS, GCG, etc.). BioMAJ can be easily extended by personal homemade processing scripts. Source history can be kept via html reports containing statements of locally managed databanks. http://biomaj.genouest.org. BioMAJ is free open software. It is freely available under the CECILL version 2 license.

  17. [Progress in bio-based polyamides].

    PubMed

    Huang, Zhengqiang; Cui, Zhe; Zhang, Heming; Fu, Peng; Zhao, Qingxiang; Liu, Minying

    2016-06-25

    Bio-based polyamides are environment-friendly polymers. The precursors of bio-based polyamides come from bio-based materials such as castor oil, glucose and animal oil. Bio-based polyamides precursors include bio-based amino acids, bio-based lactams, bio-based diprotic acid and bio-based diamines. In this paper, we discussed the route of the precursors of bio-based polyamides that come from bio-based materials. We discussed the properties of bio-based polyamides. Bio-based PA11and bio-based PA1010 are well-known bio-based polyamides; we discussed the origin materials of the precursors, the route of manufacturing bio-based PA11 and PA1010, and their modifications status. The variety, classification and commercial production of bio-based polyamides were described in details, as well as bio-based polyamides development in China.

  18. Investigation of bio-oil produced by hydrothermal liquefaction of food waste using ultrahigh resolution Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Kostyukevich, Yury; Vlaskin, Mikhail; Borisova, Ludmila; Zherebker, Alexander; Perminova, Irina; Kononikhin, Alexey; Popov, Igor; Nikolaev, Eugene

    2018-02-01

    Recent research has revealed that more than 1.3 billion tons of food is wasted globally every year. The disposal of such huge biomass has become a challenge. In the present paper, we report the production of the bio-oil by hydrothermal liquefaction of three classes of food waste: meat, cheese and fruits. The highest yield of the bio-oil was observed for meat (∼60%) and cheese (∼75%), while for fruits, it was considerably low (∼10%). The molecular composition of the obtained bio-oil was investigated using ultrahigh resolution Fourier Transform Ion Cyclotron Resonance mass spectrometry and was found to be similar to that obtained from algae. Several thousand heteroatom compounds (N, N 2 , ON 2 , etc. classes) were reliably identified from each sample. It was found that bio-oils produced from meat and cheese have many compounds (∼90%) with common molecular formulas, while bio-oil produced from fruits differs considerably (∼30% of compounds are unique).

  19. The Future of Bio-technology

    NASA Technical Reports Server (NTRS)

    Trent, Jonathan

    2005-01-01

    Hosts of technologies, most notably in electronics, have been on the path of miniaturization for decades and in 2005 they have crossed the threshold of the nano-scale. Crossing the nano-scale threshold is a milestone in miniaturization, setting impressive new standards for component-packing densities. It also brings technology to a scale at which quantum effects and fault tolerance play significant roles and approaches the feasible physical limit form many conventional "top-down" manufacturing methods. I will suggest that the most formidable manufacturing problems in nanotechnology will be overcome and major breakthroughs will occur in a host of technologies, when nanotechnology converges with bio-technology; i.e. I will argue that the future of bio-technology is in nanotechnology. In 2005, methods in molecular biology, microscopy, bioinformatics, biochemistry, and genetic engineering have focused considerable attention on the nano-scale. On this scale, biology is a kind of recursive chemistry in which molecular recognition, self-assembly, self-organization and self-referencing context-control lead to the emergence of the complexity of structures and processes that are fundamental to all life forms. While we are still far from understanding this complexity, we are on the threshold of being able to use at least some of these biological properties for .technology. I will discuss the use of biomolecules, such as DNA, RNA, and proteins as "tools" for the bio-technologist of the future. More specifically, I will present in some detail an example of how we are using a genetically engineered 60-kDa protein (HSP60) from an organism living in near boiling sulfuric acid to build nano-scale templates for arranging metallic nanoparticles. These "extremophile" HSP60s self-assemble into robust double-ring structures called "chaperonins," which further assemble into filaments and arrays with nanometer accuracy. I will discuss our efforts to use chaperonins to organize quantum

  20. Cognitive bio-radar: The natural evolution of bio-signals measurement.

    PubMed

    Malafaia, Daniel; Oliveira, Beatriz; Ferreira, Pedro; Varum, Tiago; Vieira, José; Tomé, Ana

    2016-10-01

    In this article we discuss a novel approach to Bio-Radar, contactless measurement of bio-signals, called Cognitive Bio-Radar. This new approach implements the Bio-Radar in a Software Defined Radio (SDR) platform in order to obtain awareness of the environment where it operates. Due to this, the Cognitive Bio-Radar can adapt to its surroundings in order to have an intelligent usage of the radio frequency spectrum to improve its performance. In order to study the feasibility of such implementation, a SDR based Bio-Radar testbench was developed and evaluated. The prototype is shown to be able to acquire the heartbeat activity and the respiratory effort. The acquired data is compared with the acquisitions from a Biopac research data acquisition system, showing coherent results for both heartbeat and breathing rate.

  1. BIOS Security Analysis and a Kind of Trusted BIOS

    NASA Astrophysics Data System (ADS)

    Zhou, Zhenliu; Xu, Rongsheng

    The BIOS's security threats to computer system are analyzed and security requirements for firmware BIOS are summarized in this paper. Through discussion about TCG's trust transitivity, a new approach about CRTM implementation based on BIOS is developed. In this paper, we also put forward a new trusted BIOS architecture-UTBIOS which is built on Intel Framework for EFI/UEFI. The trustworthiness of UTBIOS is based on trusted hardware TPM. In UTBIOS, trust encapsulation and trust measurement are used to construct pre-OS trust chain. Performance of trust measurement is also analyzed in the end.

  2. Application of Low Level, Uniform Ultrasound Field for Acceleration of Enzymatic Bio-processing of Cotton

    USDA-ARS?s Scientific Manuscript database

    Enzymatic bio-processing of cotton generates significantly less hazardous wastewater effluents, which are readily biodegradable, but it also has several critical shortcomings that impede its acceptance by industries: expensive processing costs and slow reaction rates. Our research has found that th...

  3. BioSense/SR-BioSpectra demonstrations of wide area/early warning for bioaerosol threats: program description and early test and evaluation results

    NASA Astrophysics Data System (ADS)

    Simard, Jean-Robert; Buteau, Sylvie; Lahaie, Pierre; Mathieu, Pierre; Roy, Gilles; Nadeau, Denis; McFee, John; Ho, Jim; Rowsell, Susan; Ho, Nicolas; Babin, François; Cantin, Daniel; Healey, Dave; Robinson, Jennifer; Wood, Scott; Hsu, Jack

    2011-11-01

    Threats associated with bioaerosol weapons have been around for several decades and have been mostly associated with terrorist activities or rogue nations. Up to the turn of the millennium, defence concepts against such menaces relied mainly on point or in-situ detection technologies. Over the last 10 years, significant efforts have been deployed by multiple countries to supplement the limited spatial coverage of a network of one or more point bio-detectors using lidar technology. The addition of such technology makes it possible to detect within seconds suspect aerosol clouds over area of several tens of square kilometers and track their trajectories. These additional capabilities are paramount in directing presumptive ID missions, mapping hazardous areas, establishing efficient counter-measures and supporting subsequent forensic investigations. In order to develop such capabilities, Defence Research and Development Canada (DRDC) and the Chemical, Biological, Radiological-Nuclear, and Explosives Research and Technology Initiative (CRTI) have supported two major demonstrations based on spectrally resolved Laser Induced Fluorescence (LIF) lidar: BioSense, aimed at defence military missions in wide open spaces, and SR-BioSpectra, aimed at surveillance of enclosed or semienclosed wide spaces common to defence and public security missions. This article first reviews briefly the modeling behind these demonstration concepts. Second, the lidar-adapted and the benchtop bioaerosol LIF chambers (BSL1), developed to challenge the constructed detection systems and to accelerate the population of the library of spectral LIF properties of bioaerosols and interferents of interest, will be described. Next, the most recent test and evaluation (T&E) results obtained with SR-BioSpectra and BioSense are reported. Finally, a brief discussion stating the way ahead for a complete defence suite is provided.

  4. Direct detection of Mycobacterium tuberculosis rifampin resistance in bio-safe stained sputum smears.

    PubMed

    Lavania, Surabhi; Anthwal, Divya; Bhalla, Manpreet; Singh, Nagendra; Haldar, Sagarika; Tyagi, Jaya Sivaswami

    2017-01-01

    Direct smear microscopy of sputum forms the mainstay of TB diagnosis in resource-limited settings. Stained sputum smear slides can serve as a ready-made resource to transport sputum for molecular drug susceptibility testing. However, bio-safety is a major concern during transport of sputum/stained slides and for laboratory workers engaged in processing Mycobacterium tuberculosis infected sputum specimens. In this study, a bio-safe USP (Universal Sample Processing) concentration-based sputum processing method (Bio-safe method) was assessed on 87 M. tuberculosis culture positive sputum samples. Samples were processed for Ziehl-Neelsen (ZN) smear, liquid culture and DNA isolation. DNA isolated directly from sputum was subjected to an IS6110 PCR assay. Both sputum DNA and DNA extracted from bio-safe ZN concentrated smear slides were subjected to rpoB PCR and simultaneously assessed by DNA sequencing for determining rifampin (RIF) resistance. All sputum samples were rendered sterile by Bio-safe method. Bio-safe smears exhibited a 5% increment in positivity over direct smear with a 14% increment in smear grade status. All samples were positive for IS6110 and rpoB PCR. Thirty four percent samples were RIF resistant by rpoB PCR product sequencing. A 100% concordance (κ value = 1) was obtained between sequencing results derived from bio-safe smear slides and bio-safe sputum. This study demonstrates that Bio-safe method can address safety issues associated with sputum processing, provide an efficient alternative to sample transport in the form of bio-safe stained concentrated smear slides and can also provide information on drug (RIF) resistance by direct DNA sequencing.

  5. GPU-Accelerated Molecular Dynamics Simulation to Study Liquid Crystal Phase Transition Using Coarse-Grained Gay-Berne Anisotropic Potential

    PubMed Central

    Cui, Fengchao; Liu, Lunyang; Sun, Zhaoyan; Chen, Jizhong; Li, Yunqi

    2016-01-01

    Gay-Berne (GB) potential is regarded as an accurate model in the simulation of anisotropic particles, especially for liquid crystal (LC) mesogens. However, its computational complexity leads to an extremely time-consuming process for large systems. Here, we developed a GPU-accelerated molecular dynamics (MD) simulation with coarse-grained GB potential implemented in GALAMOST package to investigate the LC phase transitions for mesogens in small molecules, main-chain or side-chain polymers. For identical mesogens in three different molecules, on cooling from fully isotropic melts, the small molecules form a single-domain smectic-B phase, while the main-chain LC polymers prefer a single-domain nematic phase as a result of connective restraints in neighboring mesogens. The phase transition of side-chain LC polymers undergoes a two-step process: nucleation of nematic islands and formation of multi-domain nematic texture. The particular behavior originates in the fact that the rotational orientation of the mesogenes is hindered by the polymer backbones. Both the global distribution and the local orientation of mesogens are critical for the phase transition of anisotropic particles. Furthermore, compared with the MD simulation in LAMMPS, our GPU-accelerated code is about 4 times faster than the GPU version of LAMMPS and at least 200 times faster than the CPU version of LAMMPS. This study clearly shows that GPU-accelerated MD simulation with GB potential in GALAMOST can efficiently handle systems with anisotropic particles and interactions, and accurately explore phase differences originated from molecular structures. PMID:26986851

  6. Graphene Nanocomposites with High Molecular Weight Poly(ε-caprolactone) Grafts: Controlled Synthesis and Accelerated Crystallization

    DOE PAGES

    Mondal, Titash; Ashkar, Rana; Butler, Paul; ...

    2016-02-08

    Grafting of high molecular weight polymers to graphitic nanoplatelets is a critical step toward the development of high performance graphene nanocomposites. However, designing such a grafting route has remained a major impediment. Herein, we report a "grafting to" synthetic pathway by which high molecular weight polymer, poly(e-caprolactone) (PCL), is tethered, at high grafting density, to highly anisotropic graphitic nanoplatelets. The efficacy of this tethering route and the resultant structural arrangements within the composite are confirmed by neutron and X-ray scattering measurements in the melt and solution phase. In the semicrystalline state, Xray analysis indicates that chain tethering onto the graphiticmore » nanoplatelets results in conformational changes of the polymer chains, which enhance the nucleation process and aid formation of PCL crystallites. This is corroborated by the superior thermal properties of the composite, manifested in accelerated crystallization kinetics and a significant increase in the thermal degradation temperature. Lastly, in principle, this synthesis route can be extended to a variety of high molecular weight polymers, which can open new avenues to solution-based processing of graphitic nanomaterials and the fabrication of complex 3D patterned graphitic nanocomposites.« less

  7. Accelerating MP2C dispersion corrections for dimers and molecular crystals

    NASA Astrophysics Data System (ADS)

    Huang, Yuanhang; Shao, Yihan; Beran, Gregory J. O.

    2013-06-01

    The MP2C dispersion correction of Pitonak and Hesselmann [J. Chem. Theory Comput. 6, 168 (2010)], 10.1021/ct9005882 substantially improves the performance of second-order Møller-Plesset perturbation theory for non-covalent interactions, albeit with non-trivial computational cost. Here, the MP2C correction is computed in a monomer-centered basis instead of a dimer-centered one. When applied to a single dimer MP2 calculation, this change accelerates the MP2C dispersion correction several-fold while introducing only trivial new errors. More significantly, in the context of fragment-based molecular crystal studies, combination of the new monomer basis algorithm and the periodic symmetry of the crystal reduces the cost of computing the dispersion correction by two orders of magnitude. This speed-up reduces the MP2C dispersion correction calculation from a significant computational expense to a negligible one in crystals like aspirin or oxalyl dihydrazide, without compromising accuracy.

  8. Structural studies on choline-carboxylate bio-ionic liquids by x-ray scattering and molecular dynamics.

    PubMed

    Tanzi, Luana; Ramondo, Fabio; Caminiti, Ruggero; Campetella, Marco; Di Luca, Andrea; Gontrani, Lorenzo

    2015-09-21

    We report a X-ray diffraction and molecular dynamics study on three choline-based bio-ionic liquids, choline formate, [Ch] [For], choline propanoate, [Ch][Pro], and choline butanoate, [Ch][But]. For the first time, this class of ionic liquids has been investigated by X-ray diffraction. Experimental and theoretical structure factors have been compared for each term of the series. Local structural organization has been obtained from ab initio calculations through static models of isolated ion pairs and dynamic simulations of small portions of liquids through twelve, ten, and nine ion pairs for [Ch][For], [Ch][Pro], and [Ch][But], respectively. All the theoretical models indicate that cations and anions are connected by strong hydrogen bonding and form stable ion pairs in the liquid that are reminiscent of the static ab initio ion pairs. Different structural aspects may affect the radial distribution function, like the local structure of ion pairs and the conformation of choline. When small portions of liquids have been simulated by dynamic quantum chemical methods, some key structural features of the X-ray radial distribution function were well reproduced whereas the classical force fields here applied did not entirely reproduce all the observed structural features.

  9. Structural studies on choline-carboxylate bio-ionic liquids by x-ray scattering and molecular dynamics

    NASA Astrophysics Data System (ADS)

    Tanzi, Luana; Ramondo, Fabio; Caminiti, Ruggero; Campetella, Marco; Di Luca, Andrea; Gontrani, Lorenzo

    2015-09-01

    We report a X-ray diffraction and molecular dynamics study on three choline-based bio-ionic liquids, choline formate, [Ch] [For], choline propanoate, [Ch][Pro], and choline butanoate, [Ch][But]. For the first time, this class of ionic liquids has been investigated by X-ray diffraction. Experimental and theoretical structure factors have been compared for each term of the series. Local structural organization has been obtained from ab initio calculations through static models of isolated ion pairs and dynamic simulations of small portions of liquids through twelve, ten, and nine ion pairs for [Ch][For], [Ch][Pro], and [Ch][But], respectively. All the theoretical models indicate that cations and anions are connected by strong hydrogen bonding and form stable ion pairs in the liquid that are reminiscent of the static ab initio ion pairs. Different structural aspects may affect the radial distribution function, like the local structure of ion pairs and the conformation of choline. When small portions of liquids have been simulated by dynamic quantum chemical methods, some key structural features of the X-ray radial distribution function were well reproduced whereas the classical force fields here applied did not entirely reproduce all the observed structural features.

  10. Morphogenesis of Dengue Virus: Molecular Biology and Molecular Organization of Proteins.

    DTIC Science & Technology

    1981-02-01

    envelope and near the virion surface. The divalent cations probably act to stabilize viral envelope proteins, as recently found for feline leukemia ... Virus Sindbis virus (SV) and Semliki Forest Virus (SFV) are arthopod-borne alDhaviruses of the toqavirus family. Both viruses contain a nucleocaosid...AU-AIZ9 b"J MORPHOGENESIS OF DENGUE VIRUS : MOLECULAR BIO0OGY AND MOLECULAR ORGANIZATION OFPROENS(U CALIORNIAUNIV DAVIS DEPT 0F BACTERIOLO0Y J S

  11. EcAMSat and BioSentinel: Autonomous Bio Nanosatellites Addressing Strategic Knowledge Gaps for Manned Spaceflight Beyond LEO

    NASA Technical Reports Server (NTRS)

    Padgen, Michael R.

    2017-01-01

    Manned missions beyond low Earth orbit (LEO) require that several strategic knowledge gaps about the effects of space travel on the human body be addressed. NASA Ames Research Center has been the leader in developing autonomous bio nanosatellites, including past successful missions for GeneSat, PharmaSat, and O/OREOS, that tackled some of these issues. These nanosatellites provide in situ measurements, which deliver insight into the dynamic changes in cell behavior in microgravity. In this talk, two upcoming bio nanosatellites developed at Ames, the E. coli Antimicrobial Satellite (EcAMSat) and BioSentinel, will be discussed. Both satellites contain microfluidic systems that precisely deliver nutrients to the microorganisms stored within wells of fluidic cards. Each well, in turn, has its own 3-color LED and detector system which is used to monitor changes in metabolic activity with alamarBlue, a redox indicator, and the optical density of the cells. EcAMSat investigates the effects of microgravity on bacterial resistance to antimicrobial drugs, vital knowledge for understanding how to maintain the health of astronauts in long-term and beyond LEO spaceflight. The behavior of wild type and mutant uropathic E. coli will be compared in microgravity and with ground data to help understand the molecular mechanisms behind antibiotic resistance and how these phenotypes might change in space. BioSentinel seeks to directly measure the effects of space radiation on budding yeast S. cerevisiae, particularly double strand breaks (DSB). While hitching a ride on the SLS EM-1 mission (Orion's first unmanned mission to the moon) in 2018, BioSentinel will be kicked off and enter into a heliocentric orbit, becoming the first study of the effects of radiation on living organisms outside LEO since the Apollo program. The yeast are stored in eighteen independent 16-well microfluidic cards, which will be individually activated over the 12 month mission duration. In addition to the wild

  12. EcAMSat and BioSentinel: Autonomous Bio Nanosatellites Addressing Strategic Knowledge Gaps for Manned Spaceflight Beyond LEO

    NASA Technical Reports Server (NTRS)

    Padgen, Mike

    2017-01-01

    Manned missions beyond low Earth orbit (LEO) require that several strategic knowledge gaps about the effects of space travel on the human body be addressed. NASA Ames Research Center has been the leader in developing autonomous bio nanosatellites, including past successful missions for GeneSat, PharmaSat, and OOREOS, that tackled some of these issues. These nanosatellites provide in situ measurements, which deliver insight into the dynamic changes in cell behavior in microgravity. In this talk, two upcoming bio nanosatellites developed at Ames, the E. coli Antimicrobial Satellite (EcAMSat) and BioSentinel, will be discussed. Both satellites contain microfluidic systems that precisely deliver nutrients to the microorganisms stored within wells of fluidic cards. Each well, in turn, has its own 3-color LED and detector system which is used to monitor changes in metabolic activity with alamarBlue, a redox indicator, and the optical density of the cells. EcAMSat investigates the effects of microgravity on bacterial resistance to antimicrobial drugs, vital knowledge for understanding how to maintain the health of astronauts in long-term and beyond LEO spaceflight. The behavior of wild type and mutant uropathic E. coli will be compared in microgravity and with ground data to help understand the molecular mechanisms behind antibiotic resistance and how these phenotypes might change in space. BioSentinel seeks to directly measure the effects of space radiation on budding yeast S. cerevisiae, particularly double strand breaks (DSB). While hitching a ride on the SLS EM-1 mission (Orions first unmanned mission to the moon) in 2018, BioSentinel will be kicked off and enter into a heliocentric orbit, becoming the first study of the effects of radiation on living organisms outside LEO since the Apollo program. The yeast are stored in eighteen independent 16-well microfluidic cards, which will be individually activated over the 12 month mission duration. In addition to the wild

  13. Accelerated molecular dynamics simulations of ligand binding to a muscarinic G-protein-coupled receptor.

    PubMed

    Kappel, Kalli; Miao, Yinglong; McCammon, J Andrew

    2015-11-01

    Elucidating the detailed process of ligand binding to a receptor is pharmaceutically important for identifying druggable binding sites. With the ability to provide atomistic detail, computational methods are well poised to study these processes. Here, accelerated molecular dynamics (aMD) is proposed to simulate processes of ligand binding to a G-protein-coupled receptor (GPCR), in this case the M3 muscarinic receptor, which is a target for treating many human diseases, including cancer, diabetes and obesity. Long-timescale aMD simulations were performed to observe the binding of three chemically diverse ligand molecules: antagonist tiotropium (TTP), partial agonist arecoline (ARc) and full agonist acetylcholine (ACh). In comparison with earlier microsecond-timescale conventional MD simulations, aMD greatly accelerated the binding of ACh to the receptor orthosteric ligand-binding site and the binding of TTP to an extracellular vestibule. Further aMD simulations also captured binding of ARc to the receptor orthosteric site. Additionally, all three ligands were observed to bind in the extracellular vestibule during their binding pathways, suggesting that it is a metastable binding site. This study demonstrates the applicability of aMD to protein-ligand binding, especially the drug recognition of GPCRs.

  14. "Peak tracking chip" for label-free optical detection of bio-molecular interaction and bulk sensing.

    PubMed

    Bougot-Robin, Kristelle; Li, Shunbo; Zhang, Yinghua; Hsing, I-Ming; Benisty, Henri; Wen, Weijia

    2012-10-21

    A novel imaging method for bulk refractive index sensing or label-free bio-molecular interaction sensing is presented. This method is based on specially designed "Peak tracking chip" (PTC) involving "tracks" of adjacent resonant waveguide gratings (RWG) "micropads" with slowly evolving resonance position. Using a simple camera the spatial information robustly retrieves the diffraction efficiency, which in turn transduces either the refractive index of the liquids on the tracks or the effective thickness of an immobilized biological layer. Our intrinsically multiplex chip combines tunability and versatility advantages of dielectric guided wave biochips without the need of costly hyperspectral instrumentation. The current success of surface plasmon imaging techniques suggests that our chip proposal could leverage an untapped potential to routinely extend such techniques in a convenient and sturdy optical configuration toward, for instance for large analytes detection. PTC design and fabrication are discussed with challenging process to control micropads properties by varying their period (step of 2 nm) or their duty cycle through the groove width (steps of 4 nm). Through monochromatic imaging of our PTC, we present experimental demonstration of bulk index sensing on the range [1.33-1.47] and of surface biomolecule detection of molecular weight 30 kDa in aqueous solution using different surface densities. A sensitivity of the order of 10(-5) RIU for bulk detection and a sensitivity of the order of ∼10 pg mm(-2) for label-free surface detection are expected, therefore opening a large range of application of our chip based imaging technique. Exploiting and chip design, we expect as well our chip to open new direction for multispectral studies through imaging.

  15. Self-assembling process of Oxalamide compounds and their nucleation efficiency in bio-degradable Poly(hydroxyalkanoate)s

    NASA Astrophysics Data System (ADS)

    Ma, Piming; Deshmukh, Yogesh S.; Wilsens, Carolus H. R. M.; Ryan Hansen, Michael; Graf, Robert; Rastogi, Sanjay

    2015-08-01

    One of the key requirements in semi-crystalline polyesters, synthetic or bio-based, is the control on crystallization rate and crystallinity. One of the limiting factors in the commercialization of the bio-based polyesters, for example polyhydroxyalkanoates synthesized by bacteria for energy storage purposes, is the slow crystallization rate. In this study, we show that by tailoring the molecular structure of oxalamide compounds, it is possible to dissolve these compounds in molten poly(hydroxybutyrate) (PHB), having a hydroxyvalerate co-monomer content of less than 2 mol%. Upon cooling the polymer melt, the homogeneously dispersed oxalamide compound crystallizes just below the melting temperature of the polymer. The phase-separated compound reduces the nucleation barrier of the polymer, thus enhancing the crystallization rate, nucleation density and crystallinity. The findings reported in this study provide a generic route for the molecular design of oxalamide-based compounds that can be used for enhancing nucleation efficiency of semi-crystalline bio-based polyesters.

  16. Achieving Rigorous Accelerated Conformational Sampling in Explicit Solvent.

    PubMed

    Doshi, Urmi; Hamelberg, Donald

    2014-04-03

    Molecular dynamics simulations can provide valuable atomistic insights into biomolecular function. However, the accuracy of molecular simulations on general-purpose computers depends on the time scale of the events of interest. Advanced simulation methods, such as accelerated molecular dynamics, have shown tremendous promise in sampling the conformational dynamics of biomolecules, where standard molecular dynamics simulations are nonergodic. Here we present a sampling method based on accelerated molecular dynamics in which rotatable dihedral angles and nonbonded interactions are boosted separately. This method (RaMD-db) is a different implementation of the dual-boost accelerated molecular dynamics, introduced earlier. The advantage is that this method speeds up sampling of the conformational space of biomolecules in explicit solvent, as the degrees of freedom most relevant for conformational transitions are accelerated. We tested RaMD-db on one of the most difficult sampling problems - protein folding. Starting from fully extended polypeptide chains, two fast folding α-helical proteins (Trpcage and the double mutant of C-terminal fragment of Villin headpiece) and a designed β-hairpin (Chignolin) were completely folded to their native structures in very short simulation time. Multiple folding/unfolding transitions could be observed in a single trajectory. Our results show that RaMD-db is a promisingly fast and efficient sampling method for conformational transitions in explicit solvent. RaMD-db thus opens new avenues for understanding biomolecular self-assembly and functional dynamics occurring on long time and length scales.

  17. Hybrid organic semiconductor lasers for bio-molecular sensing.

    PubMed

    Haughey, Anne-Marie; Foucher, Caroline; Guilhabert, Benoit; Kanibolotsky, Alexander L; Skabara, Peter J; Burley, Glenn; Dawson, Martin D; Laurand, Nicolas

    2014-01-01

    Bio-functionalised luminescent organic semiconductors are attractive for biophotonics because they can act as efficient laser materials while simultaneously interacting with molecules. In this paper, we present and discuss a laser biosensor platform that utilises a gain layer made of such an organic semiconductor material. The simple structure of the sensor and its operation principle are described. Nanolayer detection is shown experimentally and analysed theoretically in order to assess the potential and the limits of the biosensor. The advantage conferred by the organic semiconductor is explained, and comparisons to laser sensors using alternative dye-doped materials are made. Specific biomolecular sensing is demonstrated, and routes to functionalisation with nucleic acid probes, and future developments opened up by this achievement, are highlighted. Finally, attractive formats for sensing applications are mentioned, as well as colloidal quantum dots, which in the future could be used in conjunction with organic semiconductors.

  18. Theoretical Limits on Multiuser Molecular Communication in Internet of Nano-Bio Things.

    PubMed

    Dinc, Ergin; Akan, Ozgur B

    2017-06-01

    In nano-bio networks, multiple transmitter-receiver pairs will operate in the same medium. Both inter-symbol interference and multi-user interference can cause saturation at the receiver side, and this effect may cause an outage. Thus, we propose a tractable framework to calculate the theoretical operating points for fully absorbing receiver.

  19. Evaluation of enhanced sampling provided by accelerated molecular dynamics with Hamiltonian replica exchange methods.

    PubMed

    Roe, Daniel R; Bergonzo, Christina; Cheatham, Thomas E

    2014-04-03

    Many problems studied via molecular dynamics require accurate estimates of various thermodynamic properties, such as the free energies of different states of a system, which in turn requires well-converged sampling of the ensemble of possible structures. Enhanced sampling techniques are often applied to provide faster convergence than is possible with traditional molecular dynamics simulations. Hamiltonian replica exchange molecular dynamics (H-REMD) is a particularly attractive method, as it allows the incorporation of a variety of enhanced sampling techniques through modifications to the various Hamiltonians. In this work, we study the enhanced sampling of the RNA tetranucleotide r(GACC) provided by H-REMD combined with accelerated molecular dynamics (aMD), where a boosting potential is applied to torsions, and compare this to the enhanced sampling provided by H-REMD in which torsion potential barrier heights are scaled down to lower force constants. We show that H-REMD and multidimensional REMD (M-REMD) combined with aMD does indeed enhance sampling for r(GACC), and that the addition of the temperature dimension in the M-REMD simulations is necessary to efficiently sample rare conformations. Interestingly, we find that the rate of convergence can be improved in a single H-REMD dimension by simply increasing the number of replicas from 8 to 24 without increasing the maximum level of bias. The results also indicate that factors beyond replica spacing, such as round trip times and time spent at each replica, must be considered in order to achieve optimal sampling efficiency.

  20. Evaluation of Enhanced Sampling Provided by Accelerated Molecular Dynamics with Hamiltonian Replica Exchange Methods

    PubMed Central

    2015-01-01

    Many problems studied via molecular dynamics require accurate estimates of various thermodynamic properties, such as the free energies of different states of a system, which in turn requires well-converged sampling of the ensemble of possible structures. Enhanced sampling techniques are often applied to provide faster convergence than is possible with traditional molecular dynamics simulations. Hamiltonian replica exchange molecular dynamics (H-REMD) is a particularly attractive method, as it allows the incorporation of a variety of enhanced sampling techniques through modifications to the various Hamiltonians. In this work, we study the enhanced sampling of the RNA tetranucleotide r(GACC) provided by H-REMD combined with accelerated molecular dynamics (aMD), where a boosting potential is applied to torsions, and compare this to the enhanced sampling provided by H-REMD in which torsion potential barrier heights are scaled down to lower force constants. We show that H-REMD and multidimensional REMD (M-REMD) combined with aMD does indeed enhance sampling for r(GACC), and that the addition of the temperature dimension in the M-REMD simulations is necessary to efficiently sample rare conformations. Interestingly, we find that the rate of convergence can be improved in a single H-REMD dimension by simply increasing the number of replicas from 8 to 24 without increasing the maximum level of bias. The results also indicate that factors beyond replica spacing, such as round trip times and time spent at each replica, must be considered in order to achieve optimal sampling efficiency. PMID:24625009

  1. From cellulose to kerogen: molecular simulation of a geological process.

    PubMed

    Atmani, Lea; Bichara, Christophe; Pellenq, Roland J-M; Van Damme, Henri; van Duin, Adri C T; Raza, Zamaan; Truflandier, Lionel A; Obliger, Amaël; Kralert, Paul G; Ulm, Franz J; Leyssale, Jean-Marc

    2017-12-01

    The process by which organic matter decomposes deep underground to form petroleum and its underlying kerogen matrix has so far remained a no man's land to theoreticians, largely because of the geological (Myears) timescale associated with the process. Using reactive molecular dynamics and an accelerated simulation framework, the replica exchange molecular dynamics method, we simulate the full transformation of cellulose into kerogen and its associated fluid phase under prevailing geological conditions. We observe in sequence the fragmentation of the cellulose crystal and production of water, the development of an unsaturated aliphatic macromolecular phase and its aromatization. The composition of the solid residue along the maturation pathway strictly follows what is observed for natural type III kerogen and for artificially matured samples under confined conditions. After expulsion of the fluid phase, the obtained microporous kerogen possesses the structure, texture, density, porosity and stiffness observed for mature type III kerogen and a microporous carbon obtained by saccharose pyrolysis at low temperature. As expected for this variety of precursor, the main resulting hydrocarbon is methane. The present work thus demonstrates that molecular simulations can now be used to assess, almost quantitatively, such complex chemical processes as petrogenesis in fossil reservoirs and, more generally, the possible conversion of any natural product into bio-sourced materials and/or fuel.

  2. Direct detection of Mycobacterium tuberculosis rifampin resistance in bio-safe stained sputum smears

    PubMed Central

    Lavania, Surabhi; Anthwal, Divya; Bhalla, Manpreet; Singh, Nagendra; Haldar, Sagarika; Tyagi, Jaya Sivaswami

    2017-01-01

    Direct smear microscopy of sputum forms the mainstay of TB diagnosis in resource-limited settings. Stained sputum smear slides can serve as a ready-made resource to transport sputum for molecular drug susceptibility testing. However, bio-safety is a major concern during transport of sputum/stained slides and for laboratory workers engaged in processing Mycobacterium tuberculosis infected sputum specimens. In this study, a bio-safe USP (Universal Sample Processing) concentration-based sputum processing method (Bio-safe method) was assessed on 87 M. tuberculosis culture positive sputum samples. Samples were processed for Ziehl-Neelsen (ZN) smear, liquid culture and DNA isolation. DNA isolated directly from sputum was subjected to an IS6110 PCR assay. Both sputum DNA and DNA extracted from bio-safe ZN concentrated smear slides were subjected to rpoB PCR and simultaneously assessed by DNA sequencing for determining rifampin (RIF) resistance. All sputum samples were rendered sterile by Bio-safe method. Bio-safe smears exhibited a 5% increment in positivity over direct smear with a 14% increment in smear grade status. All samples were positive for IS6110 and rpoB PCR. Thirty four percent samples were RIF resistant by rpoB PCR product sequencing. A 100% concordance (κ value = 1) was obtained between sequencing results derived from bio-safe smear slides and bio-safe sputum. This study demonstrates that Bio-safe method can address safety issues associated with sputum processing, provide an efficient alternative to sample transport in the form of bio-safe stained concentrated smear slides and can also provide information on drug (RIF) resistance by direct DNA sequencing. PMID:29216262

  3. Natural product derivative BIO promotes recovery after myocardial infarction via unique modulation of the cardiac microenvironment

    PubMed Central

    Kim, Yong Sook; Jeong, Hye-yun; Kim, Ah Ra; Kim, Woong-Hee; Cho, Haaglim; Um, JungIn; Seo, Youngha; Kang, Wan Seok; Jin, Suk-Won; Kim, Min Chul; Kim, Yong-Chul; Jung, Da-Woon; Williams, Darren R.; Ahn, Youngkeun

    2016-01-01

    The cardiac microenvironment includes cardiomyocytes, fibroblasts and macrophages, which regulate remodeling after myocardial infarction (MI). Targeting this microenvironment is a novel therapeutic approach for MI. We found that the natural compound derivative, BIO ((2′Z,3′E)-6-Bromoindirubin-3′-oxime) modulated the cardiac microenvironment to exert a therapeutic effect on MI. Using a series of co-culture studies, BIO induced proliferation in cardiomyocytes and inhibited proliferation in cardiac fibroblasts. BIO produced multiple anti-fibrotic effects in cardiac fibroblasts. In macrophages, BIO inhibited the expression of pro-inflammatory factors. Significantly, BIO modulated the molecular crosstalk between cardiac fibroblasts and differentiating macrophages to induce polarization to the anti-inflammatory M2 phenotype. In the optically transparent zebrafish-based heart failure model, BIO induced cardiomyocyte proliferation and completely recovered survival rate. BIO is a known glycogen synthase kinase-3β inhibitor, but these effects could not be recapitulated using the classical inhibitor, lithium chloride; indicating novel therapeutic effects of BIO. We identified the mechanism of BIO as differential modulation of p27 protein expression and potent induction of anti-inflammatory interleukin-10. In a rat MI model, BIO reduced fibrosis and improved cardiac performance. Histological analysis revealed modulation of the cardiac microenvironment by BIO, with increased presence of anti-inflammatory M2 macrophages. Our results demonstrate that BIO produces unique effects in the cardiac microenvironment to promote recovery post-MI. PMID:27510556

  4. Hydrotreatment of bio-oil distillates produced from pyrolysis and hydrothermal liquefaction of duckweed: A comparison study.

    PubMed

    Wang, Feng; Tian, Ye; Zhang, Cai-Cai; Xu, Yu-Ping; Duan, Pei-Gao

    2018-09-15

    A comprehensive comparison of hydrothermal liquefaction (HTL) to the pyrolysis of duckweed was conducted to determine the yields and components of the crude bio-oils and their distillates. The upgrading behaviors of the distillates were thoroughly investigated with the use of used engine oil as a solvent. With all other variables fixed, HTL produced crude bio-oil with a lower H/C ratio (1.28 ± 0.03) than pyrolysis did (1.45 ± 0.04). However, its distillates had a higher H/C ratio (1.60 ± 0.05) and total yield (66.1 ± 2.0 wt%) than pyrolysis (1.46 ± 0.04 and 47.2 ± 1.4 wt%, respectively). Phenolics and nitrogenous heterocycles constituted relatively major proportions of the two crude bio-oils and most of their distillates. Obvious differences in molecular composition between the two crude bio-oils and their distillates were ascribed to the distinct impacts of HTL and pyrolysis and were affected by the distillate temperature. Co-hydrotreating with used engine oil (UEO) provided the upgraded bio-oils much higher H/C ratios (~1.78 ± 0.05) and higher heating values (~45.5 ± 1.4 MJ·kg -1 ), as well as much lower contents of N, O and S compared to their initial distillates. Aromatics and alkanes constituted a large proportion in most of upgraded bio-oils. N removal from the pyrolysis distillates was easier than from the HTL distillates. Distinct differences in yields and molecular compositions for the upgraded bio-oils were also attributed to the different influences associated with the two conversion routes. Copyright © 2018 Elsevier B.V. All rights reserved.

  5. GEOquery: a bridge between the Gene Expression Omnibus (GEO) and BioConductor.

    PubMed

    Davis, Sean; Meltzer, Paul S

    2007-07-15

    Microarray technology has become a standard molecular biology tool. Experimental data have been generated on a huge number of organisms, tissue types, treatment conditions and disease states. The Gene Expression Omnibus (Barrett et al., 2005), developed by the National Center for Bioinformatics (NCBI) at the National Institutes of Health is a repository of nearly 140,000 gene expression experiments. The BioConductor project (Gentleman et al., 2004) is an open-source and open-development software project built in the R statistical programming environment (R Development core Team, 2005) for the analysis and comprehension of genomic data. The tools contained in the BioConductor project represent many state-of-the-art methods for the analysis of microarray and genomics data. We have developed a software tool that allows access to the wealth of information within GEO directly from BioConductor, eliminating many the formatting and parsing problems that have made such analyses labor-intensive in the past. The software, called GEOquery, effectively establishes a bridge between GEO and BioConductor. Easy access to GEO data from BioConductor will likely lead to new analyses of GEO data using novel and rigorous statistical and bioinformatic tools. Facilitating analyses and meta-analyses of microarray data will increase the efficiency with which biologically important conclusions can be drawn from published genomic data. GEOquery is available as part of the BioConductor project.

  6. Invited Review Article: Review of centrifugal microfluidic and bio-optical disks

    PubMed Central

    Nolte, David D.

    2009-01-01

    Spinning biodisks have advantages that make them attractive for specialized biochip applications. The two main classes of spinning biodisks are microfluidic disks and bio-optical compact disks (BioCD). Microfluidic biodisks take advantage of noninertial pumping for lab-on-a-chip devices using noninertial valves and switches under centrifugal and Coriolis forces to distribute fluids about the disks. BioCDs use spinning-disk interferometry, under the condition of common-path phase quadrature, to perform interferometric label-free detection of molecular recognition and binding. The optical detection of bound molecules on a disk is facilitated by rapid spinning that enables high-speed repetitive sampling to eliminate 1∕f noise through common-mode rejection of intensity fluctuations and extensive signal averaging. Multiple quadrature classes have been developed, such as microdiffraction, in-line, phase contrast, and holographic adaptive optics. Thin molecular films are detected through the surface dipole density with a surface height sensitivity for the detection of protein spots that is approximately 1 pm. This sensitivity easily resolves a submonolayer of solid-support immobilized antibodies and their antigen targets. Fluorescence and light scattering provide additional optical detection techniques on spinning disks. Immunoassays have been applied to haptoglobin using protein A∕G immobilization of antibodies and to prostate specific antigen. Small protein spots enable scalability to many spots per disk for high-throughput and highly multiplexed immonoassays. PMID:19895047

  7. Characterization of fast-pyrolysis bio-oil distillation residues and their potential applications

    USDA-ARS?s Scientific Manuscript database

    A typical petroleum refinery makes use of the vacuum gas oil by cracking the large molecular weight compounds into light fuel hydrocarbons. For various types of fast pyrolysis bio-oil, successful analogous methods for processing heavy fractions could expedite integration into a petroleum refinery fo...

  8. D-Amino acid oxidase bio-functionalized platforms: Toward an enhanced enzymatic bio-activity

    NASA Astrophysics Data System (ADS)

    Herrera, Elisa; Valdez Taubas, Javier; Giacomelli, Carla E.

    2015-11-01

    The purpose of this work is to study the adsorption process and surface bio-activity of His-tagged D-amino acid oxidase (DAAO) from Rhodotorula gracilis (His6-RgDAAO) as the first step for the development of an electrochemical bio-functionalized platform. With such a purpose this work comprises: (a) the His6-RgDAAO bio-activity in solution determined by amperometry, (b) the adsorption mechanism of His6-RgDAAO on bare gold and carboxylated modified substrates in the absence (substrate/COO-) and presence of Ni(II) (substrate/COO- + Ni(II)) determined by reflectometry, and (c) the bio-activity of the His6-RgDAAO bio-functionalized platforms determined by amperometry. Comparing the adsorption behavior and bio-activity of His6-RgDAAO on these different solid substrates allows understanding the contribution of the diverse interactions responsible for the platform performance. His6-RgDAAO enzymatic performance in solution is highly improved when compared to the previously used pig kidney (pk) DAAO. His6-RgDAAO exhibits an amperometrically detectable bio-activity at concentrations as low as those expected on a bio-functional platform; hence, it is a viable bio-recognition element of D-amino acids to be coupled to electrochemical platforms. Moreover, His6-RgDAAO bio-functionalized platforms exhibit a higher surface activity than pkDAAO physically adsorbed on gold. The platform built on Ni(II) modified substrates present enhanced bio-activity because the surface complexes histidine-Ni(II) provide with site-oriented, native-like enzymes. The adsorption mechanism responsible of the excellent performance of the bio-functionalized platform takes place in two steps involving electrostatic and bio-affinity interactions whose prevalence depends on the degree of surface coverage.

  9. A conference report from "Down Under": Talking autophagy at OzBio2010.

    PubMed

    Mijaljica, Dalibor; Devenish, Rodney J

    2011-02-01

    OzBio2010 was held at the Melbourne Convention and Exhibition Centre, September 26 to October 1, 2010. This international conference catered to researchers in several fields having complementary interests including biochemistry, molecular biology, cell biology, plant physiology and health-related research. It was held under the auspices of two major international scientific societies, IUBMB and FAOBMB, and the ComBio2010 collective (representing nine professional societies and groupings from Australia). A number of pre-eminent speakers presented at plenary sessions and in a wide array of specialist symposia. One of the plenary sessions and a specialist symposium highlighted autophagy-related topics.

  10. Free energy landscape of G-protein coupled receptors, explored by accelerated molecular dynamics.

    PubMed

    Miao, Yinglong; Nichols, Sara E; McCammon, J Andrew

    2014-04-14

    G-protein coupled receptors (GPCRs) mediate cellular responses to various hormones and neurotransmitters and are important targets for treating a wide spectrum of diseases. They are known to adopt multiple conformational states (e.g., inactive, intermediate and active) during their modulation of various cell signaling pathways. Here, the free energy landscape of GPCRs is explored using accelerated molecular dynamics (aMD) simulations as demonstrated on the M2 muscarinic receptor, a key GPCR that regulates human heart rate and contractile forces of cardiomyocytes. Free energy profiles of important structural motifs that undergo conformational transitions upon GPCR activation and allosteric signaling are analyzed in detail, including the Arg(3.50)-Glu(6.30) ionic lock, the Trp(6.48) toggle switch and the hydrogen interactions between Tyr(5.58)-Tyr(7.53).

  11. Bio-sheet graft therapy for artificial gastric ulcer after endoscopic submucosal dissection: an animal feasibility study.

    PubMed

    Kwon, Chang-Il; Kim, Gwangil; Ko, Kwang Hyun; Jung, Yunho; Chung, Il-Kwun; Jeong, Seok; Lee, Don Haeng; Hong, Sung Pyo; Hahm, Ki Baik

    2015-04-01

    Various bio-sheet grafts have been attempted either to accelerate healing of artificial ulcers or to prevent adverse events after endoscopic submucosal dissection (ESD), but neither prospective nor mechanistic studies were available. To evaluate the substantial effect of a bio-sheet graft on artificial ulcer healing and its feasibility as an endoscopic treatment modality. Preclinical, in vivo animal experiment and proof-of-concept study. Animal laboratory. Three mini-pigs, Sus scrofa, mean age 14 months. Multiple ulcers sized 2.5 cm in diameter were generated by ESD in 3 mini-pigs and were assigned randomly into the following 3 groups; control group, bio-sheet group, or combination (bio-sheet plus drug) group. Bio-sheet grafts or bio-sheet plus drug combinations were applied on the artificial ulcers immediately after the ESD. Feasibility and efficacy of endoscopic bio-sheet graft therapy for the management of artificial ulcers and the evaluation of healing conditions based on histology changes in the remaining gastric bed tissues harvested from the stomachs. Thirty-three ESD specimens were obtained. On an image analysis of the ratio of healed area in the remaining gastric bed tissue compared with the matched dissected gastric mucosa, the control group showed the most significant improvement in healing activity among the 3 groups (P < .05), whereas the severity of inflammation in the remaining ulcer tissue was significantly attenuated in bio-sheet and combination groups (P < .05). Animal model. Although the bio-sheet grafts provided physical protection from gastric acid attack as reflected in the attenuated inflammation on the ulcer beds, unexpected delayed ulcer healing was noted in the bio-sheet graft group because of its physical hindrance of the healing process. Copyright © 2015 American Society for Gastrointestinal Endoscopy. Published by Elsevier Inc. All rights reserved.

  12. tmBioC: improving interoperability of text-mining tools with BioC.

    PubMed

    Khare, Ritu; Wei, Chih-Hsuan; Mao, Yuqing; Leaman, Robert; Lu, Zhiyong

    2014-01-01

    The lack of interoperability among biomedical text-mining tools is a major bottleneck in creating more complex applications. Despite the availability of numerous methods and techniques for various text-mining tasks, combining different tools requires substantial efforts and time owing to heterogeneity and variety in data formats. In response, BioC is a recent proposal that offers a minimalistic approach to tool interoperability by stipulating minimal changes to existing tools and applications. BioC is a family of XML formats that define how to present text documents and annotations, and also provides easy-to-use functions to read/write documents in the BioC format. In this study, we introduce our text-mining toolkit, which is designed to perform several challenging and significant tasks in the biomedical domain, and repackage the toolkit into BioC to enhance its interoperability. Our toolkit consists of six state-of-the-art tools for named-entity recognition, normalization and annotation (PubTator) of genes (GenNorm), diseases (DNorm), mutations (tmVar), species (SR4GN) and chemicals (tmChem). Although developed within the same group, each tool is designed to process input articles and output annotations in a different format. We modify these tools and enable them to read/write data in the proposed BioC format. We find that, using the BioC family of formats and functions, only minimal changes were required to build the newer versions of the tools. The resulting BioC wrapped toolkit, which we have named tmBioC, consists of our tools in BioC, an annotated full-text corpus in BioC, and a format detection and conversion tool. Furthermore, through participation in the 2013 BioCreative IV Interoperability Track, we empirically demonstrate that the tools in tmBioC can be more efficiently integrated with each other as well as with external tools: Our experimental results show that using BioC reduces >60% in lines of code for text-mining tool integration. The tmBioC toolkit

  13. Single step purification of concanavalin A (Con A) and bio-sugar production from jack bean using glucosylated magnetic nano matrix.

    PubMed

    Kim, Ho Myeong; Cho, Eun Jin; Bae, Hyeun-Jong

    2016-08-01

    Jack bean (JB, Canavalia ensiformis) is the source of bio-based products, such as proteins and bio-sugars that contribute to modern molecular biology and biomedical research. In this study, the use of jack bean was evaluated as a source for concanavalin A (Con A) and bio-sugar production. A novel method for purifying Con A from JBs was successfully developed using a glucosylated magnetic nano matrix (GMNM) as a physical support, which facilitated easy separation and purification of Con A. In addition, the enzymatic conversion rate of 2% (w/v) Con A extracted residue to bio-sugar was 98.4%. Therefore, this new approach for the production of Con A and bio-sugar is potentially useful for obtaining bio-based products from jack bean. Copyright © 2016 Elsevier Ltd. All rights reserved.

  14. BioLemmatizer: a lemmatization tool for morphological processing of biomedical text

    PubMed Central

    2012-01-01

    Background The wide variety of morphological variants of domain-specific technical terms contributes to the complexity of performing natural language processing of the scientific literature related to molecular biology. For morphological analysis of these texts, lemmatization has been actively applied in the recent biomedical research. Results In this work, we developed a domain-specific lemmatization tool, BioLemmatizer, for the morphological analysis of biomedical literature. The tool focuses on the inflectional morphology of English and is based on the general English lemmatization tool MorphAdorner. The BioLemmatizer is further tailored to the biological domain through incorporation of several published lexical resources. It retrieves lemmas based on the use of a word lexicon, and defines a set of rules that transform a word to a lemma if it is not encountered in the lexicon. An innovative aspect of the BioLemmatizer is the use of a hierarchical strategy for searching the lexicon, which enables the discovery of the correct lemma even if the input Part-of-Speech information is inaccurate. The BioLemmatizer achieves an accuracy of 97.5% in lemmatizing an evaluation set prepared from the CRAFT corpus, a collection of full-text biomedical articles, and an accuracy of 97.6% on the LLL05 corpus. The contribution of the BioLemmatizer to accuracy improvement of a practical information extraction task is further demonstrated when it is used as a component in a biomedical text mining system. Conclusions The BioLemmatizer outperforms other tools when compared with eight existing lemmatizers. The BioLemmatizer is released as an open source software and can be downloaded from http://biolemmatizer.sourceforge.net. PMID:22464129

  15. Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation.

    PubMed

    Miao, Yinglong; Sinko, William; Pierce, Levi; Bucher, Denis; Walker, Ross C; McCammon, J Andrew

    2014-07-08

    Accelerated molecular dynamics (aMD) simulations greatly improve the efficiency of conventional molecular dynamics (cMD) for sampling biomolecular conformations, but they require proper reweighting for free energy calculation. In this work, we systematically compare the accuracy of different reweighting algorithms including the exponential average, Maclaurin series, and cumulant expansion on three model systems: alanine dipeptide, chignolin, and Trp-cage. Exponential average reweighting can recover the original free energy profiles easily only when the distribution of the boost potential is narrow (e.g., the range ≤20 k B T) as found in dihedral-boost aMD simulation of alanine dipeptide. In dual-boost aMD simulations of the studied systems, exponential average generally leads to high energetic fluctuations, largely due to the fact that the Boltzmann reweighting factors are dominated by a very few high boost potential frames. In comparison, reweighting based on Maclaurin series expansion (equivalent to cumulant expansion on the first order) greatly suppresses the energetic noise but often gives incorrect energy minimum positions and significant errors at the energy barriers (∼2-3 k B T). Finally, reweighting using cumulant expansion to the second order is able to recover the most accurate free energy profiles within statistical errors of ∼ k B T, particularly when the distribution of the boost potential exhibits low anharmonicity (i.e., near-Gaussian distribution), and should be of wide applicability. A toolkit of Python scripts for aMD reweighting "PyReweighting" is distributed free of charge at http://mccammon.ucsd.edu/computing/amdReweighting/.

  16. Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation

    PubMed Central

    2015-01-01

    Accelerated molecular dynamics (aMD) simulations greatly improve the efficiency of conventional molecular dynamics (cMD) for sampling biomolecular conformations, but they require proper reweighting for free energy calculation. In this work, we systematically compare the accuracy of different reweighting algorithms including the exponential average, Maclaurin series, and cumulant expansion on three model systems: alanine dipeptide, chignolin, and Trp-cage. Exponential average reweighting can recover the original free energy profiles easily only when the distribution of the boost potential is narrow (e.g., the range ≤20kBT) as found in dihedral-boost aMD simulation of alanine dipeptide. In dual-boost aMD simulations of the studied systems, exponential average generally leads to high energetic fluctuations, largely due to the fact that the Boltzmann reweighting factors are dominated by a very few high boost potential frames. In comparison, reweighting based on Maclaurin series expansion (equivalent to cumulant expansion on the first order) greatly suppresses the energetic noise but often gives incorrect energy minimum positions and significant errors at the energy barriers (∼2–3kBT). Finally, reweighting using cumulant expansion to the second order is able to recover the most accurate free energy profiles within statistical errors of ∼kBT, particularly when the distribution of the boost potential exhibits low anharmonicity (i.e., near-Gaussian distribution), and should be of wide applicability. A toolkit of Python scripts for aMD reweighting “PyReweighting” is distributed free of charge at http://mccammon.ucsd.edu/computing/amdReweighting/. PMID:25061441

  17. Sharing programming resources between Bio* projects through remote procedure call and native call stack strategies.

    PubMed

    Prins, Pjotr; Goto, Naohisa; Yates, Andrew; Gautier, Laurent; Willis, Scooter; Fields, Christopher; Katayama, Toshiaki

    2012-01-01

    Open-source software (OSS) encourages computer programmers to reuse software components written by others. In evolutionary bioinformatics, OSS comes in a broad range of programming languages, including C/C++, Perl, Python, Ruby, Java, and R. To avoid writing the same functionality multiple times for different languages, it is possible to share components by bridging computer languages and Bio* projects, such as BioPerl, Biopython, BioRuby, BioJava, and R/Bioconductor. In this chapter, we compare the two principal approaches for sharing software between different programming languages: either by remote procedure call (RPC) or by sharing a local call stack. RPC provides a language-independent protocol over a network interface; examples are RSOAP and Rserve. The local call stack provides a between-language mapping not over the network interface, but directly in computer memory; examples are R bindings, RPy, and languages sharing the Java Virtual Machine stack. This functionality provides strategies for sharing of software between Bio* projects, which can be exploited more often. Here, we present cross-language examples for sequence translation, and measure throughput of the different options. We compare calling into R through native R, RSOAP, Rserve, and RPy interfaces, with the performance of native BioPerl, Biopython, BioJava, and BioRuby implementations, and with call stack bindings to BioJava and the European Molecular Biology Open Software Suite. In general, call stack approaches outperform native Bio* implementations and these, in turn, outperform RPC-based approaches. To test and compare strategies, we provide a downloadable BioNode image with all examples, tools, and libraries included. The BioNode image can be run on VirtualBox-supported operating systems, including Windows, OSX, and Linux.

  18. Digital liver biopsy: Bio-imaging of fatty liver for translational and clinical research

    PubMed Central

    Mancini, Marcello; Summers, Paul; Faita, Francesco; Brunetto, Maurizia R; Callea, Francesco; De Nicola, Andrea; Di Lascio, Nicole; Farinati, Fabio; Gastaldelli, Amalia; Gridelli, Bruno; Mirabelli, Peppino; Neri, Emanuele; Salvadori, Piero A; Rebelos, Eleni; Tiribelli, Claudio; Valenti, Luca; Salvatore, Marco; Bonino, Ferruccio

    2018-01-01

    The rapidly growing field of functional, molecular and structural bio-imaging is providing an extraordinary new opportunity to overcome the limits of invasive liver biopsy and introduce a “digital biopsy” for in vivo study of liver pathophysiology. To foster the application of bio-imaging in clinical and translational research, there is a need to standardize the methods of both acquisition and the storage of the bio-images of the liver. It can be hoped that the combination of digital, liquid and histologic liver biopsies will provide an innovative synergistic tri-dimensional approach to identifying new aetiologies, diagnostic and prognostic biomarkers and therapeutic targets for the optimization of personalized therapy of liver diseases and liver cancer. A group of experts of different disciplines (Special Interest Group for Personalized Hepatology of the Italian Association for the Study of the Liver, Institute for Biostructures and Bio-imaging of the National Research Council and Bio-banking and Biomolecular Resources Research Infrastructure) discussed criteria, methods and guidelines for facilitating the requisite application of data collection. This manuscript provides a multi-Author review of the issue with special focus on fatty liver. PMID:29527259

  19. Digital liver biopsy: Bio-imaging of fatty liver for translational and clinical research.

    PubMed

    Mancini, Marcello; Summers, Paul; Faita, Francesco; Brunetto, Maurizia R; Callea, Francesco; De Nicola, Andrea; Di Lascio, Nicole; Farinati, Fabio; Gastaldelli, Amalia; Gridelli, Bruno; Mirabelli, Peppino; Neri, Emanuele; Salvadori, Piero A; Rebelos, Eleni; Tiribelli, Claudio; Valenti, Luca; Salvatore, Marco; Bonino, Ferruccio

    2018-02-27

    The rapidly growing field of functional, molecular and structural bio-imaging is providing an extraordinary new opportunity to overcome the limits of invasive liver biopsy and introduce a "digital biopsy" for in vivo study of liver pathophysiology. To foster the application of bio-imaging in clinical and translational research, there is a need to standardize the methods of both acquisition and the storage of the bio-images of the liver. It can be hoped that the combination of digital, liquid and histologic liver biopsies will provide an innovative synergistic tri-dimensional approach to identifying new aetiologies, diagnostic and prognostic biomarkers and therapeutic targets for the optimization of personalized therapy of liver diseases and liver cancer. A group of experts of different disciplines (Special Interest Group for Personalized Hepatology of the Italian Association for the Study of the Liver, Institute for Biostructures and Bio-imaging of the National Research Council and Bio-banking and Biomolecular Resources Research Infrastructure) discussed criteria, methods and guidelines for facilitating the requisite application of data collection. This manuscript provides a multi-Author review of the issue with special focus on fatty liver.

  20. Pediatric sample inclusion in an opt-out biorepository linking DNA to de-identified medical records: Pediatric BioVU

    PubMed Central

    McGregor, Tracy L.; Van Driest, Sara L.; Brothers, Kyle B.; Bowton, Erica A.; Muglia, Louis J.; Roden, Dan M.

    2013-01-01

    The Vanderbilt DNA repository, BioVU, links DNA from leftover clinical blood samples to de-identified electronic medical records. After initiating adult sample collection, pediatric extension required consideration of ethical concerns specific to pediatrics and implementation of specialized DNA extraction methods. In the first year of pediatric sample collection, over 11,000 samples were included from individuals younger than 18 years. We compared the pediatric BioVU cohort to the overall Vanderbilt University Medical Center pediatric population and found similar demographic characteristics; however, the BioVU cohort has higher rates of select diseases, medication exposures, and laboratory testing, demonstrating enriched representation of severe or chronic disease. This unbalanced sample accumulation may accelerate research of some cohorts, but also may limit study of relatively benign conditions and the accrual of unaffected and unbiased control samples. BioVU represents a feasible model for pediatric DNA biobanking but involves both ethical and practical considerations specific to the pediatric population. PMID:23281421

  1. Concurrent uptake and metabolism of dyestuffs through bio-assisted phytoremediation: a symbiotic approach.

    PubMed

    Tahir, Uruj; Sohail, Sana; Khan, Umair Hassan

    2017-10-01

    Manipulation of bio-technological processes in treatment of dyestuffs has attracted considerable attention, because a large proportion of these synthetic dyes enter into natural environment during synthesis and dyeing operations that contaminates different ecosystems. Moreover, these dyestuffs are toxic and difficult to degrade because of their synthetic origin, durability, and complex aromatic molecular structures. Hence, bio-assisted phytoremediation has recently emerged as an innovative cleanup approach in which microorganisms and plants work together to transform xenobiotic dyestuffs into nontoxic or less harmful products. This manuscript will focus on competence and potential of plant-microbe synergistic systems for treatment of dyestuffs, their mixtures and real textile effluents, and effects of symbiotic relationship on plant performances during remediation process and will highlight their metabolic activities during bio-assisted phytodegradation and detoxification.

  2. BioM2MetDisease: a manually curated database for associations between microRNAs, metabolites, small molecules and metabolic diseases

    PubMed Central

    Xu, Yanjun; Yang, Haixiu; Wu, Tan; Dong, Qun; Sun, Zeguo; Shang, Desi; Li, Feng; Xu, Yingqi; Su, Fei; Liu, Siyao

    2017-01-01

    Abstract BioM2MetDisease is a manually curated database that aims to provide a comprehensive and experimentally supported resource of associations between metabolic diseases and various biomolecules. Recently, metabolic diseases such as diabetes have become one of the leading threats to people’s health. Metabolic disease associated with alterations of multiple types of biomolecules such as miRNAs and metabolites. An integrated and high-quality data source that collection of metabolic disease associated biomolecules is essential for exploring the underlying molecular mechanisms and discovering novel therapeutics. Here, we developed the BioM2MetDisease database, which currently documents 2681 entries of relationships between 1147 biomolecules (miRNAs, metabolites and small molecules/drugs) and 78 metabolic diseases across 14 species. Each entry includes biomolecule category, species, biomolecule name, disease name, dysregulation pattern, experimental technique, a brief description of metabolic disease-biomolecule relationships, the reference, additional annotation information etc. BioM2MetDisease provides a user-friendly interface to explore and retrieve all data conveniently. A submission page was also offered for researchers to submit new associations between biomolecules and metabolic diseases. BioM2MetDisease provides a comprehensive resource for studying biology molecules act in metabolic diseases, and it is helpful for understanding the molecular mechanisms and developing novel therapeutics for metabolic diseases. Database URL: http://www.bio-bigdata.com/BioM2MetDisease/ PMID:28605773

  3. Marked enhancement of the immune response to BioThrax® (Anthrax Vaccine Adsorbed) by the TLR9 agonist CPG 7909 in healthy volunteers.

    PubMed

    Rynkiewicz, Dianna; Rathkopf, Melinda; Sim, Iain; Waytes, A Thomas; Hopkins, Robert J; Giri, Lallan; DeMuria, Deborah; Ransom, Janet; Quinn, James; Nabors, Gary S; Nielsen, Carl J

    2011-08-26

    Immunization with BioThrax(®) (Anthrax Vaccine Adsorbed) is a safe and effective means of preventing anthrax. Animal studies have demonstrated that the addition of CpG DNA adjuvants to BioThrax can markedly increase the immunogenicity of the vaccine, increasing both serum anti-protective antigen (PA) antibody and anthrax toxin-neutralizing antibody (TNA) concentrations. The immune response to CpG-adjuvanted BioThrax in animals was not only stronger, but was also more rapid and led to higher levels of protection in spore challenge models. The B-class CpG DNA adjuvant CPG 7909, a 24-base synthetic, single-strand oligodeoxynucleotide, was evaluated for its safety profile and adjuvant properties in a Phase 1 clinical trial. A double-blind study was performed in which 69 healthy subjects, age 18-45 years, were randomized to receive three doses of either: (1) BioThrax alone, (2) 1 mg of CPG 7909 alone or (3) BioThrax plus 1 mg of CPG 7909, all given intramuscularly on study days 0, 14 and 28. Subjects were monitored for IgG to PA by ELISA and for TNA titers through study day 56 and for safety through month 6. CPG 7909 increased the antibody response by 6-8-fold at peak, and accelerated the response by 3 weeks compared to the response seen in subjects vaccinated with BioThrax alone. No serious adverse events related to study agents were reported, and the combination was considered to be reasonably well tolerated. The marked acceleration and enhancement of the immune response seen by combining BioThrax and CPG 7909 offers the potential to shorten the course of immunization and reduce the time to protection, and may be particularly useful in the setting of post-exposure prophylaxis. Copyright © 2011 Elsevier Ltd. All rights reserved.

  4. Bio-oil fractionation and condensation

    DOEpatents

    Brown, Robert C; Jones, Samuel T; Pollard, Anthony

    2013-07-02

    A method of fractionating bio-oil vapors which involves providing bio-oil vapors comprising bio-oil constituents is described. The bio-oil vapors are cooled in a first stage which comprises a condenser having passages for the bio-oil separated by a heat conducting wall from passages for a coolant. The coolant in the condenser of the first stage is maintained at a substantially constant temperature, set at a temperature in the range of 75 to 100.degree. C., to condense a first liquid fraction of liquefied bio-oil constituents in the condenser of the first stage. The first liquid fraction of liquified bio-oil constituents from the condenser in the first stage is collected. Also described are steps for subsequently recovering further liquid fractions of liquefied bio-oil constituents. Particular compositions of bio-oil condensation products are also described.

  5. Mass spectrometry with accelerators.

    PubMed

    Litherland, A E; Zhao, X-L; Kieser, W E

    2011-01-01

    As one in a series of articles on Canadian contributions to mass spectrometry, this review begins with an outline of the history of accelerator mass spectrometry (AMS), noting roles played by researchers at three Canadian AMS laboratories. After a description of the unique features of AMS, three examples, (14)C, (10)Be, and (129)I are given to illustrate the methods. The capabilities of mass spectrometry have been extended by the addition of atomic isobar selection, molecular isobar attenuation, further ion acceleration, followed by ion detection and ion identification at essentially zero dark current or ion flux. This has been accomplished by exploiting the techniques and accelerators of atomic and nuclear physics. In 1939, the first principles of AMS were established using a cyclotron. In 1977 the selection of isobars in the ion source was established when it was shown that the (14)N(-) ion was very unstable, or extremely difficult to create, making a tandem electrostatic accelerator highly suitable for assisting the mass spectrometric measurement of the rare long-lived radioactive isotope (14)C in the environment. This observation, together with the large attenuation of the molecular isobars (13)CH(-) and (12)CH 2(-) during tandem acceleration and the observed very low background contamination from the ion source, was found to facilitate the mass spectrometry of (14)C to at least a level of (14)C/C ~ 6 × 10(-16), the equivalent of a radiocarbon age of 60,000 years. Tandem Accelerator Mass Spectrometry, or AMS, has now made possible the accurate radiocarbon dating of milligram-sized carbon samples by ion counting as well as dating and tracing with many other long-lived radioactive isotopes such as (10)Be, (26)Al, (36)Cl, and (129)I. The difficulty of obtaining large anion currents with low electron affinities and the difficulties of isobar separation, especially for the heavier mass ions, has prompted the use of molecular anions and the search for alternative

  6. Structural studies on choline-carboxylate bio-ionic liquids by x-ray scattering and molecular dynamics

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Tanzi, Luana; Ramondo, Fabio, E-mail: fabio.ramondo@univaq.it; Caminiti, Ruggero

    2015-09-21

    We report a X-ray diffraction and molecular dynamics study on three choline-based bio-ionic liquids, choline formate, [Ch] [For], choline propanoate, [Ch][Pro], and choline butanoate, [Ch][But]. For the first time, this class of ionic liquids has been investigated by X-ray diffraction. Experimental and theoretical structure factors have been compared for each term of the series. Local structural organization has been obtained from ab initio calculations through static models of isolated ion pairs and dynamic simulations of small portions of liquids through twelve, ten, and nine ion pairs for [Ch][For], [Ch][Pro], and [Ch][But], respectively. All the theoretical models indicate that cations andmore » anions are connected by strong hydrogen bonding and form stable ion pairs in the liquid that are reminiscent of the static ab initio ion pairs. Different structural aspects may affect the radial distribution function, like the local structure of ion pairs and the conformation of choline. When small portions of liquids have been simulated by dynamic quantum chemical methods, some key structural features of the X-ray radial distribution function were well reproduced whereas the classical force fields here applied did not entirely reproduce all the observed structural features.« less

  7. Combinatorial Nano-Bio Interfaces.

    PubMed

    Cai, Pingqiang; Zhang, Xiaoqian; Wang, Ming; Wu, Yun-Long; Chen, Xiaodong

    2018-06-08

    Nano-bio interfaces are emerging from the convergence of engineered nanomaterials and biological entities. Despite rapid growth, clinical translation of biomedical nanomaterials is heavily compromised by the lack of comprehensive understanding of biophysicochemical interactions at nano-bio interfaces. In the past decade, a few investigations have adopted a combinatorial approach toward decoding nano-bio interfaces. Combinatorial nano-bio interfaces comprise the design of nanocombinatorial libraries and high-throughput bioevaluation. In this Perspective, we address challenges in combinatorial nano-bio interfaces and call for multiparametric nanocombinatorics (composition, morphology, mechanics, surface chemistry), multiscale bioevaluation (biomolecules, organelles, cells, tissues/organs), and the recruitment of computational modeling and artificial intelligence. Leveraging combinatorial nano-bio interfaces will shed light on precision nanomedicine and its potential applications.

  8. The BioPlex Network: A Systematic Exploration of the Human Interactome

    PubMed Central

    Huttlin, Edward L.; Ting, Lily; Bruckner, Raphael J.; Gebreab, Fana; Gygi, Melanie P.; Szpyt, John; Tam, Stanley; Zarraga, Gabriela; Colby, Greg; Baltier, Kurt; Dong, Rui; Guarani, Virginia; Vaites, Laura Pontano; Ordureau, Alban; Rad, Ramin; Erickson, Brian K.; Wühr, Martin; Chick, Joel; Zhai, Bo; Kolippakkam, Deepak; Mintseris, Julian; Obar, Robert A.; Harris, Tim; Artavanis-Tsakonas, Spyros; Sowa, Mathew E.; DeCamilli, Pietro; Paulo, Joao A.; Harper, J. Wade; Gygi, Steven P.

    2015-01-01

    SUMMARY Protein interactions form a network whose structure drives cellular function and whose organization informs biological inquiry. Using high-throughput affinity-purification mass spectrometry, we identify interacting partners for 2,594 human proteins in HEK293T cells. The resulting network (BioPlex) contains 23,744 interactions among 7,668 proteins with 86% previously undocumented. BioPlex accurately depicts known complexes, attaining 80-100% coverage for most CORUM complexes. The network readily subdivides into communities that correspond to complexes or clusters of functionally related proteins. More generally, network architecture reflects cellular localization, biological process, and molecular function, enabling functional characterization of thousands of proteins. Network structure also reveals associations among thousands of protein domains, suggesting a basis for examining structurally-related proteins. Finally, BioPlex, in combination with other approaches can be used to reveal interactions of biological or clinical significance. For example, mutations in the membrane protein VAPB implicated in familial Amyotrophic Lateral Sclerosis perturb a defined community of interactors. PMID:26186194

  9. Bio-oil fractionation and condensation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Brown, Robert C.; Jones, Samuel T.; Pollard, Anthony

    The present invention relates to a method of fractionating bio-oil vapors which involves providing bio-oil vapors comprising bio-oil constituents. The bio-oil vapors are cooled in a first stage which comprises a condenser having passages for the bio-oil separated by a heat conducting wall from passages for a coolant. The coolant in the condenser of the first stage is maintained at a substantially constant temperature, set at a temperature in the range of 75 to 100.degree. C., to condense a first liquid fraction of liquefied bio-oil constituents in the condenser of the first stage. The first liquid fraction of liquified bio-oilmore » constituents from the condenser in the first stage is collected. Also disclosed are steps for subsequently recovering further liquid fractions of liquefied bio-oil constituents. Particular compositions of bio-oil condensation products are also described.« less

  10. On a Molecular Basis, Investigate Association of Molecular Structure with Bioactive Compounds, Anti-Nutritional Factors and Chemical and Nutrient Profiles of Canola Seeds and Co-Products from Canola Processing: Comparison Crusher Plants within Canada and within China as well as between Canada and China.

    PubMed

    Gomaa, Walaa M S; Mosaad, Gamal M; Yu, Peiqiang

    2018-04-21

    The objectives of this study were to: (1) Use molecular spectroscopy as a novel technique to quantify protein molecular structures in relation to its chemical profiles and bioenergy values in oil-seeds and co-products from bio-oil processing. (2) Determine and compare: (a) protein molecular structure using Fourier transform infrared (FT/IR-ATR) molecular spectroscopy technique; (b) bioactive compounds, anti-nutritional factors, and chemical composition; and (c) bioenergy values in oil seeds (canola seeds), co-products (meal or pellets) from bio-oil processing plants in Canada in comparison with China. (3) Determine the relationship between protein molecular structural features and nutrient profiles in oil-seeds and co-products from bio-oil processing. Our results showed the possibility to characterize protein molecular structure using FT/IR molecular spectroscopy. Processing induced changes between oil seeds and co-products were found in the chemical, bioenergy profiles and protein molecular structure. However, no strong correlation was found between the chemical and nutrient profiles of oil seeds (canola seeds) and their protein molecular structure. On the other hand, co-products were strongly correlated with protein molecular structure in the chemical profile and bioenergy values. Generally, comparisons of oil seeds (canola seeds) and co-products (meal or pellets) in Canada, in China, and between Canada and China indicated the presence of variations among different crusher plants and bio-oil processing products.

  11. Subcritical hydrothermal liquefaction of cattle manure to bio-oil: Effects of conversion parameters on bio-oil yield and characterization of bio-oil.

    PubMed

    Yin, Sudong; Dolan, Ryan; Harris, Matt; Tan, Zhongchao

    2010-05-01

    In this study, cattle manure was converted to bio-oil by subcritical hydrothermal liquefaction in the presence of NaOH. The effects of conversion temperature, process gas, initial conversion pressure, residence time and mass ratio of cattle manure to water on the bio-oil yield were studied. The bio-oil was characterized in terms of elemental composition, higher heating value, ultraviolet-visible (UV/Vis) spectroscopy, Fourier transform infrared spectroscopy (FTIR), gas chromatography (GC) and gas chromatography-mass spectrometry (GC-MS). Results showed that the bio-oil yield depended on the conversion temperature and the process gas. Higher initial conversion pressure, longer residence time and larger mass ratio of cattle manure to water, however, had negative impacts on the bio-oil yield. The higher heating value of bio-oil was 35.53MJ/kg on average. The major non-polar components of bio-oil were toluene, ethyl benzene and xylene, which are components of crude oil, gasoline and diesel. Copyright 2010 Elsevier Ltd. All rights reserved.

  12. Investigating Molecular Structures of Bio-Fuel and Bio-Oil Seeds as Predictors To Estimate Protein Bioavailability for Ruminants by Advanced Nondestructive Vibrational Molecular Spectroscopy.

    PubMed

    Ban, Yajing; L Prates, Luciana; Yu, Peiqiang

    2017-10-18

    This study was conducted to (1) determine protein and carbohydrate molecular structure profiles and (2) quantify the relationship between structural features and protein bioavailability of newly developed carinata and canola seeds for dairy cows by using Fourier transform infrared molecular spectroscopy. Results showed similarity in protein structural makeup within the entire protein structural region between carinata and canola seeds. The highest area ratios related to structural CHO, total CHO, and cellulosic compounds were obtained for carinata seeds. Carinata and canola seeds showed similar carbohydrate and protein molecular structures by multivariate analyses. Carbohydrate molecular structure profiles were highly correlated to protein rumen degradation and intestinal digestion characteristics. In conclusion, the molecular spectroscopy can detect inherent structural characteristics in carinata and canola seeds in which carbohydrate-relative structural features are related to protein metabolism and utilization. Protein and carbohydrate spectral profiles could be used as predictors of rumen protein bioavailability in cows.

  13. Large-Scale Conformational Changes of Trypanosoma cruzi Proline Racemase Predicted by Accelerated Molecular Dynamics Simulation

    PubMed Central

    McCammon, J. Andrew

    2011-01-01

    Chagas' disease, caused by the protozoan parasite Trypanosoma cruzi (T. cruzi), is a life-threatening illness affecting 11–18 million people. Currently available treatments are limited, with unacceptable efficacy and safety profiles. Recent studies have revealed an essential T. cruzi proline racemase enzyme (TcPR) as an attractive candidate for improved chemotherapeutic intervention. Conformational changes associated with substrate binding to TcPR are believed to expose critical residues that elicit a host mitogenic B-cell response, a process contributing to parasite persistence and immune system evasion. Characterization of the conformational states of TcPR requires access to long-time-scale motions that are currently inaccessible by standard molecular dynamics simulations. Here we describe advanced accelerated molecular dynamics that extend the effective simulation time and capture large-scale motions of functional relevance. Conservation and fragment mapping analyses identified potential conformational epitopes located in the vicinity of newly identified transient binding pockets. The newly identified open TcPR conformations revealed by this study along with knowledge of the closed to open interconversion mechanism advances our understanding of TcPR function. The results and the strategy adopted in this work constitute an important step toward the rationalization of the molecular basis behind the mitogenic B-cell response of TcPR and provide new insights for future structure-based drug discovery. PMID:22022240

  14. Large-scale conformational changes of Trypanosoma cruzi proline racemase predicted by accelerated molecular dynamics simulation.

    PubMed

    de Oliveira, César Augusto F; Grant, Barry J; Zhou, Michelle; McCammon, J Andrew

    2011-10-01

    Chagas' disease, caused by the protozoan parasite Trypanosoma cruzi (T. cruzi), is a life-threatening illness affecting 11-18 million people. Currently available treatments are limited, with unacceptable efficacy and safety profiles. Recent studies have revealed an essential T. cruzi proline racemase enzyme (TcPR) as an attractive candidate for improved chemotherapeutic intervention. Conformational changes associated with substrate binding to TcPR are believed to expose critical residues that elicit a host mitogenic B-cell response, a process contributing to parasite persistence and immune system evasion. Characterization of the conformational states of TcPR requires access to long-time-scale motions that are currently inaccessible by standard molecular dynamics simulations. Here we describe advanced accelerated molecular dynamics that extend the effective simulation time and capture large-scale motions of functional relevance. Conservation and fragment mapping analyses identified potential conformational epitopes located in the vicinity of newly identified transient binding pockets. The newly identified open TcPR conformations revealed by this study along with knowledge of the closed to open interconversion mechanism advances our understanding of TcPR function. The results and the strategy adopted in this work constitute an important step toward the rationalization of the molecular basis behind the mitogenic B-cell response of TcPR and provide new insights for future structure-based drug discovery.

  15. Bio-orthogonal Fluorescent Labelling of Biopolymers through Inverse-Electron-Demand Diels-Alder Reactions.

    PubMed

    Kozma, Eszter; Demeter, Orsolya; Kele, Péter

    2017-03-16

    Bio-orthogonal labelling schemes based on inverse-electron-demand Diels-Alder (IEDDA) cycloaddition have attracted much attention in chemical biology recently. The appealing features of this reaction, such as the fast reaction kinetics, fully bio-orthogonal nature and high selectivity, have helped chemical biologists gain deeper understanding of biochemical processes at the molecular level. Listing the components and discussing the possibilities and limitations of these reagents, we provide a recent snapshot of the field of IEDDA-based biomolecular manipulation with special focus on fluorescent modulation approaches through the use of bio-orthogonalized building blocks. At the end, we discuss challenges that need to be addressed for further developments in order to overcome recent limitations and to enable researchers to answer biomolecular questions in more detail. © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

  16. Photobiology of Symbiodinium revisited: bio-physical and bio-optical signatures

    NASA Astrophysics Data System (ADS)

    Hennige, S. J.; Suggett, D. J.; Warner, M. E.; McDougall, K. E.; Smith, D. J.

    2009-03-01

    Light is often the most abundant resource within the nutrient-poor waters surrounding coral reefs. Consequently, zooxanthellae ( Symbiodinium spp.) must continually photoacclimate to optimise productivity and ensure coral success. In situ coral photobiology is becoming dominated by routine assessments using state-of-the-art non-invasive bio-optical or chlorophyll a fluorescence (bio-physical) techniques. Multiple genetic types of Symbiodinium are now known to exist; however, little focus has been given as to how these types differ in terms of characteristics that are observable using these techniques. Therefore, this investigation aimed to revisit and expand upon a pivotal study by Iglesias-Prieto and Trench (1994) by comparing the photoacclimation characteristics of different Symbiodinium types based on their bio-physical (chlorophyll a fluorescence, reaction centre counts) and bio-optical (optical absorption, pigment concentrations) ‘signatures’. Signatures described here are unique to Symbiodinium type and describe phenotypic responses to set conditions, and hence are not suitable to describe taxonomic structure of in hospite Symbiodinium communities. In this study, eight Symbiodinium types from clades and sub-clades (A-B, F) were grown under two PFDs (Photon Flux Density) and examined. The photoacclimation response by Symbiodinium was highly variable between algal types for all bio-physical and for many bio-optical measurements; however, a general preference to modifying reaction centre content over effective antennae-absorption was observed. Certain bio-optically derived patterns, such as light absorption, were independent of algal type and, when considered per photosystem, were matched by reaction centre stoichiometry. Only by better understanding genotypic and phenotypic variability between Symbiodinium types can future studies account for the relative taxonomic and physiological contribution by Symbiodinium to coral acclimation.

  17. Exploring high dimensional free energy landscapes: Temperature accelerated sliced sampling

    NASA Astrophysics Data System (ADS)

    Awasthi, Shalini; Nair, Nisanth N.

    2017-03-01

    Biased sampling of collective variables is widely used to accelerate rare events in molecular simulations and to explore free energy surfaces. However, computational efficiency of these methods decreases with increasing number of collective variables, which severely limits the predictive power of the enhanced sampling approaches. Here we propose a method called Temperature Accelerated Sliced Sampling (TASS) that combines temperature accelerated molecular dynamics with umbrella sampling and metadynamics to sample the collective variable space in an efficient manner. The presented method can sample a large number of collective variables and is advantageous for controlled exploration of broad and unbound free energy basins. TASS is also shown to achieve quick free energy convergence and is practically usable with ab initio molecular dynamics techniques.

  18. BioM2MetDisease: a manually curated database for associations between microRNAs, metabolites, small molecules and metabolic diseases.

    PubMed

    Xu, Yanjun; Yang, Haixiu; Wu, Tan; Dong, Qun; Sun, Zeguo; Shang, Desi; Li, Feng; Xu, Yingqi; Su, Fei; Liu, Siyao; Zhang, Yunpeng; Li, Xia

    2017-01-01

    BioM2MetDisease is a manually curated database that aims to provide a comprehensive and experimentally supported resource of associations between metabolic diseases and various biomolecules. Recently, metabolic diseases such as diabetes have become one of the leading threats to people’s health. Metabolic disease associated with alterations of multiple types of biomolecules such as miRNAs and metabolites. An integrated and high-quality data source that collection of metabolic disease associated biomolecules is essential for exploring the underlying molecular mechanisms and discovering novel therapeutics. Here, we developed the BioM2MetDisease database, which currently documents 2681 entries of relationships between 1147 biomolecules (miRNAs, metabolites and small molecules/drugs) and 78 metabolic diseases across 14 species. Each entry includes biomolecule category, species, biomolecule name, disease name, dysregulation pattern, experimental technique, a brief description of metabolic disease-biomolecule relationships, the reference, additional annotation information etc. BioM2MetDisease provides a user-friendly interface to explore and retrieve all data conveniently. A submission page was also offered for researchers to submit new associations between biomolecules and metabolic diseases. BioM2MetDisease provides a comprehensive resource for studying biology molecules act in metabolic diseases, and it is helpful for understanding the molecular mechanisms and developing novel therapeutics for metabolic diseases. http://www.bio-bigdata.com/BioM2MetDisease/. © The Author(s) 2017. Published by Oxford University Press.

  19. The Production of Biodiesel and Bio-kerosene from Coconut Oil Using Microwave Assisted Reaction

    NASA Astrophysics Data System (ADS)

    SAIFUDDIN, N.; SITI FAZLILI, A.; KUMARAN, P.; PEI-JUA, N.; PRIATHASHINI, P.

    2016-03-01

    Biofuels including biodiesel, an alternative fuel, is renewable, environmentally friendly, non-toxic and low emissions. The raw material used in this work was coconut oil, which contained saturated fatty acids about 90% with high percentage of medium chain (C8-C12), especially lauric acid and myristic acid. The purpose of this research was to study the effect of power and NaOH catalyst in transesterification assisted by microwave for production of biofuels (biodiesel and bio-kerosene) derived from coconut oil. The reaction was performed with oil and methanol using mole ratio of 1:6, catalyst concentration of 0.6% with microwave power at 100W, 180W, 300W, 450W, 600W, and 850W. The reaction time was set at of 3, 5, 7, 10 and 15 min. The results showed that microwave could accelerate the transesterification process to produce biodiesel and bio-kerosene using NaOH catalyst. The highest yield of biodiesel was 97.17 %, or 99.05 % conversion at 5 min and 100W microwave power. Meanwhile, the bio-kerosene obtained was 65% after distillation.

  20. Application of a low level, uniform ultrasound field for the acceleration of enzymatic bio-processing of cotton

    USDA-ARS?s Scientific Manuscript database

    Enzymatic bio-processing of cotton generates significantly less hazardous wastewater effluents, which are readily biodegradable, but it also has several critical shortcomings that impede its acceptance by industries: expensive processing costs and slow reaction rates. Our research has found that th...

  1. Bio-lubricants derived from waste cooking oil with improved oxidation stability and low-temperature properties.

    PubMed

    Li, Weimin; Wang, Xiaobo

    2015-01-01

    Waste cooking oil (WCO) was chemically modified via epoxidation using H2O2 followed by transesterification with methanol and branched alcohols (isooctanol, isotridecanol and isooctadecanol) to produce bio-lubricants with improved oxidative stability and low temperature properties. Physicochemical properties of synthesized bio-lubricants such as pour point (PP), cloud point (CP), viscosity, viscosity index (VI), oxidative stability, and corrosion resistant property were determined according to standard methods. The synthesized bio-lubricants showed improved low temperature flow performances compared with WCO, which can be attributing to the introduction of branched chains in their molecular structures. What's more, the oxidation stability of the WCO showed more than 10 folds improvement due to the elimination of -C=C-bonds in the WCO molecule. Tribological performances of these bio-lubricants were also investigated using four-ball friction and wear tester. Experimental results showed that derivatives of WCO exhibited favorable physicochemical properties and tribological performances which making them good candidates in formulating eco-friendly lubricants.

  2. Constant pH Accelerated Molecular Dynamics Investigation of the pH Regulation Mechanism of Dinoflagellate Luciferase.

    PubMed

    Donnan, Patrick H; Ngo, Phong D; Mansoorabadi, Steven O

    2018-01-23

    The bioluminescence reaction in dinoflagellates involves the oxidation of an open-chain tetrapyrrole by the enzyme dinoflagellate luciferase (LCF). The activity of LCF is tightly regulated by pH, where the enzyme is essentially inactive at pH ∼8 and optimally active at pH ∼6. Little is known about the mechanism of LCF or the structure of the active form of the enzyme, although it has been proposed that several intramolecularly conserved histidine residues in the N-terminal region are important for the pH regulation mechanism. Here, constant pH accelerated molecular dynamics was employed to gain insight into the conformational activation of LCF induced by acidification.

  3. Plant-based Food and Feed Protein Structure Changes Induced by Gene-transformation heating and bio-ethanol processing: A Synchrotron-based Molecular Structure and Nutrition Research Program

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    P Yu

    Unlike traditional 'wet' analytical methods which during processing for analysis often result in destruction or alteration of the intrinsic protein structures, advanced synchrotron radiation-based Fourier transform infrared microspectroscopy has been developed as a rapid and nondestructive and bioanalytical technique. This cutting-edge synchrotron-based bioanalytical technology, taking advantages of synchrotron light brightness (million times brighter than sun), is capable of exploring the molecular chemistry or structure of a biological tissue without destruction inherent structures at ultra-spatial resolutions. In this article, a novel approach is introduced to show the potential of the advanced synchrotron-based analytical technology, which can be used to study plant-basedmore » food or feed protein molecular structure in relation to nutrient utilization and availability. Recent progress was reported on using synchrotron-based bioanalytical technique synchrotron radiation-based Fourier transform infrared microspectroscopy and diffused reflectance infrared Fourier transform spectroscopy to detect the effects of gene-transformation (Application 1), autoclaving (Application 2), and bio-ethanol processing (Application 3) on plant-based food and feed protein structure changes on a molecular basis. The synchrotron-based technology provides a new approach for plant-based protein structure research at ultra-spatial resolutions at cellular and molecular levels.« less

  4. Preparation of bio-based keratin-derived magnetic molecularly imprinted polymer nanoparticles for the facile and selective separation of bisphenol A from water.

    PubMed

    Hassanzadeh, Marjan; Ghaemy, Mousa

    2018-02-21

    In this study, new bio-based magnetic molecularly imprinted polymer nanoparticles (∼23 nm) were synthesized from keratin extracted from chicken feathers and methacrylate-functionalized Fe 3 O 4 nanoparticles for its potential application in separation and removal of bisphenol A from water. The prepared magnetic molecularly imprinted polymer was characterized by Fourier-transform infrared spectroscopy, field-emission scanning electron microscopy, thermogravimetric analysis, alternative gradient field magnetometry, and energy-dispersive X-ray spectroscopy. The sorption of bisphenol A was investigated by changing the influencing factors such as pH, immersion time, Fe 3 O 4 nanoparticles dosage, and the initial concentration of bisphenol A. Results illustrated that sorption was very fast and efficient (Q m  = 600 mg/g) having a removal efficiency of ∼98% in 40 min of immersion. The adsorption process showed better conformity with the Weber-Morris kinetics and the Freundlich isotherm model. The selectivity of bisphenol A by adsorbent was checked in the presence of hydroquinone, phenol, tetrabromobisphenol, and 4,4'-biphenol as interferences. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Characterization of bio-oil from hydrothermal liquefaction of organic waste by NMR spectroscopy and FTICR mass spectrometry.

    PubMed

    Leonardis, Irene; Chiaberge, Stefano; Fiorani, Tiziana; Spera, Silvia; Battistel, Ezio; Bosetti, Aldo; Cesti, Pietro; Reale, Samantha; De Angelis, Francesco

    2013-01-01

    Solid wastes of organic origins are potential feedstocks for the production of liquid biofuels, which could be suitable alternatives to fossil fuels for the transport and heating sectors, as well as for industrial use. By hydrothermal liquefaction, the wet biomass is partially transformed into a water-immiscible, oil-like organic matter called bio-oil. In this study, an integrated NMR spectroscopy/mass spectrometry approach has been developed for the characterization of the hydrothermal liquefaction of bio-oil at the molecular level. (1)H and (13)C NMR spectroscopy were used for the identification of functional groups and gauging the aromatic carbon content in the mixture. GC-MS analysis revealed that the volatile fraction was rich in fatty acids, as well as in amides and esters. High-resolution Fourier-transform ion cyclotron resonance mass spectrometry (FTICR-MS) has been applied in a systematic way to fully categorize the bio-oil in terms of different classes of components, according to their molecular formulas. Most importantly, for the first time, by using this technique, and for the liquefaction bio-oil characterization in particular, FT-MS data have been used to develop a methodology for the determination of the aromatic versus aliphatic carbon and nitrogen content. It is well known that, because they resist hydrogenation and represent sources of polluting species, both aromatic molecules and nitrogen-containing species raise concerns for subsequent upgrading of bio-oil into a diesel-like fuel. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. [Characteristics and operation of enhanced continuous bio-hydrogen production reactor using support carrier].

    PubMed

    Ren, Nan-qi; Tang, Jing; Gong, Man-li

    2006-06-01

    A kind of granular activated carbon, whose granular size is no more than 2mm and specific gravity is 1.54g/cm3, was used as the support carrier to allow retention of activated sludge within a continuous stirred-tank reactor (CSTR) using molasses wastewater as substrate for bio-hydrogen production. Continuous operation characteristics and operational controlling strategy of the enhanced continuous bio-hydrogen production system were investigated. It was indicated that, support carriers could expand the activity scope of hydrogen production bacteria, make the system fairly stable in response to organic load impact and low pH value (pH <3.8), and maintain high biomass concentration in the reactor at low HRT. The reactor with ethanol-type fermentation achieved an optimal hydrogen production rate of 0.37L/(g x d), while the pH value ranged from 3.8 to 4.4, and the hydrogen content was approximately 40% approximately 57% of biogas. It is effective to inhibit the methanogens by reducing the pH value of the bio-hydrogen production system, consequently accelerate the start-up of the reactor.

  7. The BioPlex Network: A Systematic Exploration of the Human Interactome.

    PubMed

    Huttlin, Edward L; Ting, Lily; Bruckner, Raphael J; Gebreab, Fana; Gygi, Melanie P; Szpyt, John; Tam, Stanley; Zarraga, Gabriela; Colby, Greg; Baltier, Kurt; Dong, Rui; Guarani, Virginia; Vaites, Laura Pontano; Ordureau, Alban; Rad, Ramin; Erickson, Brian K; Wühr, Martin; Chick, Joel; Zhai, Bo; Kolippakkam, Deepak; Mintseris, Julian; Obar, Robert A; Harris, Tim; Artavanis-Tsakonas, Spyros; Sowa, Mathew E; De Camilli, Pietro; Paulo, Joao A; Harper, J Wade; Gygi, Steven P

    2015-07-16

    Protein interactions form a network whose structure drives cellular function and whose organization informs biological inquiry. Using high-throughput affinity-purification mass spectrometry, we identify interacting partners for 2,594 human proteins in HEK293T cells. The resulting network (BioPlex) contains 23,744 interactions among 7,668 proteins with 86% previously undocumented. BioPlex accurately depicts known complexes, attaining 80%-100% coverage for most CORUM complexes. The network readily subdivides into communities that correspond to complexes or clusters of functionally related proteins. More generally, network architecture reflects cellular localization, biological process, and molecular function, enabling functional characterization of thousands of proteins. Network structure also reveals associations among thousands of protein domains, suggesting a basis for examining structurally related proteins. Finally, BioPlex, in combination with other approaches, can be used to reveal interactions of biological or clinical significance. For example, mutations in the membrane protein VAPB implicated in familial amyotrophic lateral sclerosis perturb a defined community of interactors. Copyright © 2015 Elsevier Inc. All rights reserved.

  8. Fate and wetting potential of bio-refractory organics in membrane distillation for coke wastewater treatment.

    PubMed

    Ren, Jing; Li, Jianfeng; Chen, Zuliang; Cheng, Fangqin

    2018-06-02

    Membrane distillation (MD) has been hindered in industrial applications due to the potential wetting or fouling caused by complicated organic compositions. This study investigated the correlations between the fate and wetting potential of bio-refractory organics in the MD process, where three coke wastewater samples pre-treated with bio-degradation and coagulation served as feed solutions. Results showed that although most of the bio-refractory organics in coke wastewater were rejected by the hydrophobic membrane, some volatile aromatic organics including benzenes, phenols, quinolines and naphthalenes passed through the membrane during the MD process. Interestingly, membrane wetting occurred coincidently with the penetration of phenolic and heterocyclic organics. The wetting rate was obviously correlated with the feed composition and membrane surface properties. Ultimately, novel insights into the anti-wetting strategy of MD with bio-refractory organics was proposed, illustrating that the polyaluminum chloride/polyacrylamide coagulation not only removed contaminants which could accelerate membrane wetting, but also retarded membrane wetting by the complexation with organics. The deposition of these complexes on the membrane surface introduced a secondary hydrophilic layer on the hydrophobic substrate, which established a composite membrane structure with superior wetting resistance. These new findings would be beneficial to wetting control in membrane distillation for wastewater treatment. Copyright © 2018 Elsevier Ltd. All rights reserved.

  9. Monte Carlo-based fluorescence molecular tomography reconstruction method accelerated by a cluster of graphic processing units.

    PubMed

    Quan, Guotao; Gong, Hui; Deng, Yong; Fu, Jianwei; Luo, Qingming

    2011-02-01

    High-speed fluorescence molecular tomography (FMT) reconstruction for 3-D heterogeneous media is still one of the most challenging problems in diffusive optical fluorescence imaging. In this paper, we propose a fast FMT reconstruction method that is based on Monte Carlo (MC) simulation and accelerated by a cluster of graphics processing units (GPUs). Based on the Message Passing Interface standard, we modified the MC code for fast FMT reconstruction, and different Green's functions representing the flux distribution in media are calculated simultaneously by different GPUs in the cluster. A load-balancing method was also developed to increase the computational efficiency. By applying the Fréchet derivative, a Jacobian matrix is formed to reconstruct the distribution of the fluorochromes using the calculated Green's functions. Phantom experiments have shown that only 10 min are required to get reconstruction results with a cluster of 6 GPUs, rather than 6 h with a cluster of multiple dual opteron CPU nodes. Because of the advantages of high accuracy and suitability for 3-D heterogeneity media with refractive-index-unmatched boundaries from the MC simulation, the GPU cluster-accelerated method provides a reliable approach to high-speed reconstruction for FMT imaging.

  10. Fast and flexible gpu accelerated binding free energy calculations within the amber molecular dynamics package.

    PubMed

    Mermelstein, Daniel J; Lin, Charles; Nelson, Gard; Kretsch, Rachael; McCammon, J Andrew; Walker, Ross C

    2018-07-15

    Alchemical free energy (AFE) calculations based on molecular dynamics (MD) simulations are key tools in both improving our understanding of a wide variety of biological processes and accelerating the design and optimization of therapeutics for numerous diseases. Computing power and theory have, however, long been insufficient to enable AFE calculations to be routinely applied in early stage drug discovery. One of the major difficulties in performing AFE calculations is the length of time required for calculations to converge to an ensemble average. CPU implementations of MD-based free energy algorithms can effectively only reach tens of nanoseconds per day for systems on the order of 50,000 atoms, even running on massively parallel supercomputers. Therefore, converged free energy calculations on large numbers of potential lead compounds are often untenable, preventing researchers from gaining crucial insight into molecular recognition, potential druggability and other crucial areas of interest. Graphics Processing Units (GPUs) can help address this. We present here a seamless GPU implementation, within the PMEMD module of the AMBER molecular dynamics package, of thermodynamic integration (TI) capable of reaching speeds of >140 ns/day for a 44,907-atom system, with accuracy equivalent to the existing CPU implementation in AMBER. The implementation described here is currently part of the AMBER 18 beta code and will be an integral part of the upcoming version 18 release of AMBER. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

  11. LeuT conformational sampling utilizing accelerated molecular dynamics and principal component analysis.

    PubMed

    Thomas, James R; Gedeon, Patrick C; Grant, Barry J; Madura, Jeffry D

    2012-07-03

    Monoamine transporters (MATs) function by coupling ion gradients to the transport of dopamine, norepinephrine, or serotonin. Despite their importance in regulating neurotransmission, the exact conformational mechanism by which MATs function remains elusive. To this end, we have performed seven 250 ns accelerated molecular dynamics simulations of the leucine transporter, a model for neurotransmitter MATs. By varying the presence of binding-pocket leucine substrate and sodium ions, we have sampled plausible conformational states representative of the substrate transport cycle. The resulting trajectories were analyzed using principal component analysis of transmembrane helices 1b and 6a. This analysis revealed seven unique structures: two of the obtained conformations are similar to the currently published crystallographic structures, one conformation is similar to a proposed open inward structure, and four conformations represent novel structures of potential importance to the transport cycle. Further analysis reveals that the presence of binding-pocket sodium ions is necessary to stabilize the locked-occluded and open-inward conformations. Copyright © 2012 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  12. Accelerated Photobleaching of a Cyanine Dye in the Presence of a Ternary Target DNA, PNA Probe, Dye Catalytic Complex: A Molecular Diagnostic

    PubMed Central

    Wang, M.; Holmes-Davis, R.; Rafinski, Z.; Jedrzejewska, B.; Choi, K. Y.; Zwick, M.; Bupp, C.; Izmailov, A.; Paczkowski, J.; Warner, B.; Koshinsky, H.

    2009-01-01

    In many settings, molecular testing is needed but unavailable due to complexity and cost. Simple, rapid, and specific DNA detection technologies would provide important alternatives to existing detection methods. Here we report a novel, rapid nucleic acid detection method based on the accelerated photobleaching of the light-sensitive cyanine dye, 3,3′-diethylthiacarbocyanine iodide (DiSC2(3) I−), in the presence of a target genomic DNA and a complementary peptide nucleic acid (PNA) probe. On the basis of the UV–vis, circular dichroism, and fluorescence spectra of DiSC2(3) with PNA–DNA oligomer duplexes and on characterization of a product of photolysis of DiSC2(3) I−, a possible reaction mechanism is proposed. We propose that (1) a novel complex forms between dye, PNA, and DNA, (2) this complex functions as a photosensitizer producing 1O2, and (3) the 1O2 produced promotes photobleaching of dye molecules in the mixture. Similar cyanine dyes (DiSC3(3), DiSC4(3), DiSC5(3), and DiSCpy(3)) interact with preformed PNA–DNA oligomer duplexes but do not demonstrate an equivalent accelerated photobleaching effect in the presence of PNA and target genomic DNA. The feasibility of developing molecular diagnostic assays based on the accelerated photobleaching (the smartDNA assay) that results from the novel complex formed between DiSC2(3) and PNA–DNA is under way. PMID:19231844

  13. Determining the bio-based content of bio-plastics used in Thailand by radiocarbon analysis

    NASA Astrophysics Data System (ADS)

    Ploykrathok, T.; Chanyotha, S.

    2017-06-01

    Presently, there is an increased interest in the development of bio-plastic products from agricultural materials which are biodegradable in order to reduce the problem of waste disposal. Since the amount of modern carbon in bio-plastics can indicate how much the amount of agricultural materials are contained in the bio-plastic products, this research aims to determine the modern carbon in bio-plastic using the carbon dioxide absorption method. The radioactivity of carbon-14 contained in the sample is measured by liquid scintillation counter (Tri-carb 3110 TR, PerkinElmer). The percentages of bio-based content in the samples were determined by comparing the observed modern carbon content with the values contained in agricultural raw materials. The experimental results show that only poly(lactic acid) samples have the modern carbon content of 97.4%, which is close to the agricultural materials while other bio-plastics types are found to have less than 50% of the modern carbon content. In other words, most of these bio-plastic samples were mixed with other materials which are not agriculturally originated.

  14. Pyrolysis of hornbeam (Carpinus betulus L.) sawdust: Characterization of bio-oil and bio-char.

    PubMed

    Moralı, Uğur; Yavuzel, Nazan; Şensöz, Sevgi

    2016-12-01

    Slow pyrolysis of hornbeam (Carpinus betulus L.) sawdust was performed to produce bio-oil and bio-char. The operational variables were as follows: pyrolysis temperature (400-600°C), heating rate (10-50°Cmin -1 ) and nitrogen flow rate (50-150cm 3 min -1 ). Physicochemical and thermogravimetric characterizations of hornbeam sawdust were performed. The characteristics of bio-oil and bio-char were analyzed on the basis of various spectroscopic and chromatographic techniques such as FTIR, GC-MS, 1H NMR, SEM, BET. Higher heating value, density and kinematic viscosity of the bio-oil with maximum yield of 35.28% were 23.22MJkg -1 , 1289kgm -3 and 0.6mm 2 s -1 , respectively. The bio-oil with relatively high fuel potential can be obtained from the pyrolysis of the hornbeam sawdust and the bio-char with a calorific value of 32.88MJkg -1 is a promising candidate for solid fuel applications that also contributes to the preservation of the environment. Copyright © 2016 Elsevier Ltd. All rights reserved.

  15. Determination of the profile of DO and its mass transferring coefficient in a biofilm reactor packed with semi-suspended bio-carriers.

    PubMed

    Tang, Bing; Song, Haoliang; Bin, Liying; Huang, Shaosong; Zhang, Wenxiang; Fu, Fenglian; Zhao, Yiliang; Chen, Qianyu

    2017-10-01

    The work aims at illustrating the profile of DO and its mass transferring process in a biofilm reactor packed with a novel semi-suspended bio-carrier, and further revealing the main factors that influence the mass transferring coefficient of DO within the biofilm. Results showed that the biofilm was very easy to attach and grow on the semi-suspended bio-carrier, which obviously changed the DO profile inside and outside the biofilm. The semi-suspended bio-carrier caused three different mass transfer zones occurring in the bioreactor, including the zones of bulk solution, boundary layer and biofilm, in which, the boundary layer zone had an obvious higher mass transfer resistance. Increasing the aeration rate might improve the hydrodynamic conditions in the bioreactor and accelerate the mass transfer of DO, but it also detached the biofilm from the surface of bio-carrier, which reduced the consumption of DO, and accordingly, decreased the DO gradient in the bioreactor. Copyright © 2017 Elsevier Ltd. All rights reserved.

  16. Bio-steps beyond Turing.

    PubMed

    Calude, Cristian S; Păun, Gheorghe

    2004-11-01

    Are there 'biologically computing agents' capable to compute Turing uncomputable functions? It is perhaps tempting to dismiss this question with a negative answer. Quite the opposite, for the first time in the literature on molecular computing we contend that the answer is not theoretically negative. Our results will be formulated in the language of membrane computing (P systems). Some mathematical results presented here are interesting in themselves. In contrast with most speed-up methods which are based on non-determinism, our results rest upon some universality results proved for deterministic P systems. These results will be used for building "accelerated P systems". In contrast with the case of Turing machines, acceleration is a part of the hardware (not a quality of the environment) and it is realised either by decreasing the size of "reactors" or by speeding-up the communication channels. Consequently, two acceleration postulates of biological inspiration are introduced; each of them poses specific questions to biology. Finally, in a more speculative part of the paper, we will deal with Turing non-computability activity of the brain and possible forms of (extraterrestrial) intelligence.

  17. BioMOL: a computer-assisted biological modeling tool for complex chemical mixtures and biological processes at the molecular level.

    PubMed Central

    Klein, Michael T; Hou, Gang; Quann, Richard J; Wei, Wei; Liao, Kai H; Yang, Raymond S H; Campain, Julie A; Mazurek, Monica A; Broadbelt, Linda J

    2002-01-01

    A chemical engineering approach for the rigorous construction, solution, and optimization of detailed kinetic models for biological processes is described. This modeling capability addresses the required technical components of detailed kinetic modeling, namely, the modeling of reactant structure and composition, the building of the reaction network, the organization of model parameters, the solution of the kinetic model, and the optimization of the model. Even though this modeling approach has enjoyed successful application in the petroleum industry, its application to biomedical research has just begun. We propose to expand the horizons on classic pharmacokinetics and physiologically based pharmacokinetics (PBPK), where human or animal bodies were often described by a few compartments, by integrating PBPK with reaction network modeling described in this article. If one draws a parallel between an oil refinery, where the application of this modeling approach has been very successful, and a human body, the individual processing units in the oil refinery may be considered equivalent to the vital organs of the human body. Even though the cell or organ may be much more complicated, the complex biochemical reaction networks in each organ may be similarly modeled and linked in much the same way as the modeling of the entire oil refinery through linkage of the individual processing units. The integrated chemical engineering software package described in this article, BioMOL, denotes the biological application of molecular-oriented lumping. BioMOL can build a detailed model in 1-1,000 CPU sec using standard desktop hardware. The models solve and optimize using standard and widely available hardware and software and can be presented in the context of a user-friendly interface. We believe this is an engineering tool with great promise in its application to complex biological reaction networks. PMID:12634134

  18. Interlayer Water Regulates the Bio-nano Interface of a β-sheet Protein stacking on Graphene

    PubMed Central

    Lv, Wenping; Xu, Guiju; Zhang, Hongyan; Li, Xin; Liu, Shengju; Niu, Huan; Xu, Dongsheng; Wu, Ren'an

    2015-01-01

    Using molecular dynamics simulations, we investigated an integrated bio-nano interface consisting of a β-sheet protein stacked onto graphene. We found that the stacking assembly of the model protein on graphene could be controlled by water molecules. The interlayer water filled within interstices of the bio-nano interface could suppress the molecular vibration of surface groups on protein, and could impair the CH···π interaction driving the attraction of the protein and graphene. The intermolecular coupling of interlayer water would be relaxed by the relative motion of protein upon graphene due to the interaction between water and protein surface. This effect reduced the hindrance of the interlayer water against the assembly of protein on graphene, resulting an appropriate adsorption status of protein on graphene with a deep free energy trap. Thereby, the confinement and the relative sliding between protein and graphene, the coupling of protein and water, and the interaction between graphene and water all have involved in the modulation of behaviors of water molecules within the bio-nano interface, governing the hindrance of interlayer water against the protein assembly on hydrophobic graphene. These results provide a deep insight into the fundamental mechanism of protein adsorption onto graphene surface in water. PMID:25557857

  19. Interlayer water regulates the bio-nano interface of a β-sheet protein stacking on graphene.

    PubMed

    Lv, Wenping; Xu, Guiju; Zhang, Hongyan; Li, Xin; Liu, Shengju; Niu, Huan; Xu, Dongsheng; Wu, Ren'an

    2015-01-05

    Using molecular dynamics simulations, we investigated an integrated bio-nano interface consisting of a β-sheet protein stacked onto graphene. We found that the stacking assembly of the model protein on graphene could be controlled by water molecules. The interlayer water filled within interstices of the bio-nano interface could suppress the molecular vibration of surface groups on protein, and could impair the CH···π interaction driving the attraction of the protein and graphene. The intermolecular coupling of interlayer water would be relaxed by the relative motion of protein upon graphene due to the interaction between water and protein surface. This effect reduced the hindrance of the interlayer water against the assembly of protein on graphene, resulting an appropriate adsorption status of protein on graphene with a deep free energy trap. Thereby, the confinement and the relative sliding between protein and graphene, the coupling of protein and water, and the interaction between graphene and water all have involved in the modulation of behaviors of water molecules within the bio-nano interface, governing the hindrance of interlayer water against the protein assembly on hydrophobic graphene. These results provide a deep insight into the fundamental mechanism of protein adsorption onto graphene surface in water.

  20. Interlayer Water Regulates the Bio-nano Interface of a β-sheet Protein stacking on Graphene

    NASA Astrophysics Data System (ADS)

    Lv, Wenping; Xu, Guiju; Zhang, Hongyan; Li, Xin; Liu, Shengju; Niu, Huan; Xu, Dongsheng; Wu, Ren'an

    2015-01-01

    Using molecular dynamics simulations, we investigated an integrated bio-nano interface consisting of a β-sheet protein stacked onto graphene. We found that the stacking assembly of the model protein on graphene could be controlled by water molecules. The interlayer water filled within interstices of the bio-nano interface could suppress the molecular vibration of surface groups on protein, and could impair the CH...π interaction driving the attraction of the protein and graphene. The intermolecular coupling of interlayer water would be relaxed by the relative motion of protein upon graphene due to the interaction between water and protein surface. This effect reduced the hindrance of the interlayer water against the assembly of protein on graphene, resulting an appropriate adsorption status of protein on graphene with a deep free energy trap. Thereby, the confinement and the relative sliding between protein and graphene, the coupling of protein and water, and the interaction between graphene and water all have involved in the modulation of behaviors of water molecules within the bio-nano interface, governing the hindrance of interlayer water against the protein assembly on hydrophobic graphene. These results provide a deep insight into the fundamental mechanism of protein adsorption onto graphene surface in water.

  1. BioCichlid: central dogma-based 3D visualization system of time-course microarray data on a hierarchical biological network.

    PubMed

    Ishiwata, Ryosuke R; Morioka, Masaki S; Ogishima, Soichi; Tanaka, Hiroshi

    2009-02-15

    BioCichlid is a 3D visualization system of time-course microarray data on molecular networks, aiming at interpretation of gene expression data by transcriptional relationships based on the central dogma with physical and genetic interactions. BioCichlid visualizes both physical (protein) and genetic (regulatory) network layers, and provides animation of time-course gene expression data on the genetic network layer. Transcriptional regulations are represented to bridge the physical network (transcription factors) and genetic network (regulated genes) layers, thus integrating promoter analysis into the pathway mapping. BioCichlid enhances the interpretation of microarray data and allows for revealing the underlying mechanisms causing differential gene expressions. BioCichlid is freely available and can be accessed at http://newton.tmd.ac.jp/. Source codes for both biocichlid server and client are also available.

  2. Viscous Flow Behaviour of Karanja Oil Based Bio-lubricant Base Oil.

    PubMed

    Sharma, Umesh Chandra; Sachan, Sadhana; Trivedi, Rakesh Kumar

    2018-01-01

    Karanja oil (KO) is widely used for synthesis of bio-fuel karanja oil methyl ester (KOME) due to its competitive price, good energy values and environmentally friendly combustion properties. Bio-lubricant is another value added product that can be synthesized from KO via chemical modification. In this work karanja oil trimethylolpropane ester (KOTMPE) bio-lubricant was synthesized and evaluated for its viscous flow behaviour. A comparison of viscous flow behaviours of natural KO and synthesized bio-fuel KOME and bio-lubricant KOTMPE was also made. The aim of this comparison was to validate the superiority of KOTMPE bio-lubricant over its precursors KO and KOME in terms of stable viscous flow at high temperature and high shear rate conditions usually encountered in engine operations and industrial processes. The free fatty acid (FFA) content of KO was 5.76%. KOME was synthesized from KO in a two-step, acid catalyzed esterification followed by base catalyzed transesterification, process at 65°C for 5 hours with oil-methanol ratio 1:6, catalysts H 2 SO 4 and KOH (1 and 1.25% w/w KO, respectively). In the final step, KOTMPE was prepared from KOME via transesterification with trimethylolpropane (TMP) at 150°C for 3 hours with KOME-TMP ratio 4:1 and H 2 SO 4 (2% w/w KOME) as catalyst. The viscosity versus temperature studies were made at 0-80°C temperatures in shear rate ranges of 10-1000 s -1 using a Discovery Hybrid Rheometer, model HR-3 (TA instruments, USA). The study found that viscosities of all three samples decreased with increase in temperature, though KOTMPE was able to maintain a good enough viscosity at elevated temperatures due to chemical modifications in its molecular structure. The viscosity index (VI) value for KOTMPE was 206.72. The study confirmed that the synthesized bio-lubricant KOTMPE can be used at high temperatures as a good lubricant, though some additives may be required to improve properties other than viscosity.

  3. The problem of bio-concepts: biopolitics, bio-economy and the political economy of nothing

    NASA Astrophysics Data System (ADS)

    Birch, Kean

    2017-12-01

    Scholars in science and technology studies—and no doubt other fields—have increasingly drawn on Michel Foucault's concept of biopolitics to theorize a variety of new `bio-concepts'. While there might be some theoretical value in such exercises, many of these bio-concepts have simply replaced more rigorous—and therefore time-consuming—analytical work. This article provides a (sympathetic) critique of these various bio-concepts, especially as they are applied to the emerging `bio-economy'. In so doing, the article seeks to show that the analysis of the bio-economy could be better framed as a political economy of nothing. This has several implications for science education, which are raised in the article.

  4. The BioExtract Server: a web-based bioinformatic workflow platform

    PubMed Central

    Lushbough, Carol M.; Jennewein, Douglas M.; Brendel, Volker P.

    2011-01-01

    The BioExtract Server (bioextract.org) is an open, web-based system designed to aid researchers in the analysis of genomic data by providing a platform for the creation of bioinformatic workflows. Scientific workflows are created within the system by recording tasks performed by the user. These tasks may include querying multiple, distributed data sources, saving query results as searchable data extracts, and executing local and web-accessible analytic tools. The series of recorded tasks can then be saved as a reproducible, sharable workflow available for subsequent execution with the original or modified inputs and parameter settings. Integrated data resources include interfaces to the National Center for Biotechnology Information (NCBI) nucleotide and protein databases, the European Molecular Biology Laboratory (EMBL-Bank) non-redundant nucleotide database, the Universal Protein Resource (UniProt), and the UniProt Reference Clusters (UniRef) database. The system offers access to numerous preinstalled, curated analytic tools and also provides researchers with the option of selecting computational tools from a large list of web services including the European Molecular Biology Open Software Suite (EMBOSS), BioMoby, and the Kyoto Encyclopedia of Genes and Genomes (KEGG). The system further allows users to integrate local command line tools residing on their own computers through a client-side Java applet. PMID:21546552

  5. Method to upgrade bio-oils to fuel and bio-crude

    DOEpatents

    Steele, Philip H; Pittman, Jr., Charles U; Ingram, Jr., Leonard L; Gajjela, Sanjeev; Zhang, Zhijun; Bhattacharya, Priyanka

    2013-12-10

    This invention relates to a method and device to produce esterified, olefinated/esterified, or thermochemolytic reacted bio-oils as fuels. The olefinated/esterified product may be utilized as a biocrude for input to a refinery, either alone or in combination with petroleum crude oils. The bio-oil esterification reaction is catalyzed by addition of alcohol and acid catalyst. The olefination/esterification reaction is catalyzed by addition of resin acid or other heterogeneous catalyst to catalyze olefins added to previously etherified bio-oil; the olefins and alcohol may also be simultaneously combined and catalyzed by addition of resin acid or other heterogeneous catalyst to produce the olefinated/esterified product.

  6. VP40 of the Ebola Virus as a Target for EboV Therapy: Comprehensive Conformational and Inhibitor Binding Landscape from Accelerated Molecular Dynamics.

    PubMed

    Balmith, Marissa; Soliman, Mahmoud E S

    2017-03-01

    The first account of the dynamic features of the loop region of VP40 of the Ebola virus was studied using accelerated molecular dynamics simulations and reported herein. Among the proteins of the Ebola virus, the matrix protein (VP40) plays a significant role in the virus lifecycle thereby making it a promising therapeutic target. Of interest is the newly elucidated N-terminal domain loop region of VP40 comprising residues K127, T129, and N130 which when mutated to alanine have demonstrated an unrecognized role for N-terminal domain-plasma membrane interaction for efficient VP40-plasma membrane localization, oligomerization, matrix assembly, and egress. The molecular understanding of the conformational features of VP40 in complex with a known inhibitor still remains elusive. Using accelerated molecular dynamics approaches, we conducted a comparative study on VP40 apo and bound systems to understand the conformational features of VP40 at the molecular level and to determine the effect of inhibitor binding with the aid of a number of post-dynamic analytical tools. Significant features were seen in the presence of an inhibitor as per molecular mechanics/generalized born surface area binding free energy calculations. Results revealed that inhibitor binding to VP40 reduces the flexibility and mobility of the protein as supported by root mean square fluctuation and root mean square deviation calculations. The study revealed a characteristic "twisting" motion and coiling of the loop region of VP40 accompanied by conformational changes in the dimer interface upon inhibitor binding. We believe that results presented in this study will ultimately provide useful insight into the binding landscape of VP40 which could assist researchers in the discovery of potent Ebola virus inhibitors for anti-Ebola therapies.

  7. Enhancement of poly(3-hydroxybutyrate) thermal and processing stability using a bio-waste derived additive.

    PubMed

    Persico, Paola; Ambrogi, Veronica; Baroni, Antonio; Santagata, Gabriella; Carfagna, Cosimo; Malinconico, Mario; Cerruti, Pierfrancesco

    2012-12-01

    Poly(3-hydroxybutyrate) (PHB) is a biodegradable polymer, whose applicability is limited by its brittleness and narrow processing window. In this study a pomace extract (EP), from the bio-waste of winery industry, was used as thermal and processing stabilizer for PHB, aimed to engineer a totally bio-based system. The results showed that EP enhanced the thermal stability of PHB, which maintained high molecular weights after processing. This evidence was in agreement with the slower decrease in viscosity over time observed by rheological tests. EP also affected the melt crystallization kinetics and the overall crystallinity extent. Finally, dynamic mechanical and tensile tests showed that EP slightly improved the polymer ductility. The results are intriguing, in view of the development of sustainable alternatives to synthetic polymer additives, thus increasing the applicability of bio-based materials. Moreover, the reported results demonstrated the feasibility of the conversion of an agro-food by-product into a bio-resource in an environmentally friendly and cost-effective way. Copyright © 2012 Elsevier B.V. All rights reserved.

  8. CEBS object model for systems biology data, SysBio-OM.

    PubMed

    Xirasagar, Sandhya; Gustafson, Scott; Merrick, B Alex; Tomer, Kenneth B; Stasiewicz, Stanley; Chan, Denny D; Yost, Kenneth J; Yates, John R; Sumner, Susan; Xiao, Nianqing; Waters, Michael D

    2004-09-01

    To promote a systems biology approach to understanding the biological effects of environmental stressors, the Chemical Effects in Biological Systems (CEBS) knowledge base is being developed to house data from multiple complex data streams in a systems friendly manner that will accommodate extensive querying from users. Unified data representation via a single object model will greatly aid in integrating data storage and management, and facilitate reuse of software to analyze and display data resulting from diverse differential expression or differential profile technologies. Data streams include, but are not limited to, gene expression analysis (transcriptomics), protein expression and protein-protein interaction analysis (proteomics) and changes in low molecular weight metabolite levels (metabolomics). To enable the integration of microarray gene expression, proteomics and metabolomics data in the CEBS system, we designed an object model, Systems Biology Object Model (SysBio-OM). The model is comprehensive and leverages other open source efforts, namely the MicroArray Gene Expression Object Model (MAGE-OM) and the Proteomics Experiment Data Repository (PEDRo) object model. SysBio-OM is designed by extending MAGE-OM to represent protein expression data elements (including those from PEDRo), protein-protein interaction and metabolomics data. SysBio-OM promotes the standardization of data representation and data quality by facilitating the capture of the minimum annotation required for an experiment. Such standardization refines the accuracy of data mining and interpretation. The open source SysBio-OM model, which can be implemented on varied computing platforms is presented here. A universal modeling language depiction of the entire SysBio-OM is available at http://cebs.niehs.nih.gov/SysBioOM/. The Rational Rose object model package is distributed under an open source license that permits unrestricted academic and commercial use and is available at http

  9. Genetic Bio-Ancestry and Social Construction of Racial Classification in Social Surveys in the Contemporary United States

    PubMed Central

    Guo, Guang; Fu, Yilan; Lee, Hedwig; Cai, Tianji; Harris, Kathleen Mullan; Li, Yi

    2013-01-01

    Self-reported race is generally considered the basis for racial classification in social surveys, including the U.S. census. Drawing on recent advances in human molecular genetics and social science perspectives of socially constructed race, our study takes into account both genetic bio-ancestry and social context in understanding racial classification. This article accomplishes two objectives. First, our research establishes geographic genetic bio-ancestry as a component of racial classification. Second, it shows how social forces trump biology in racial classification and/or how social context interacts with bio-ancestry in shaping racial classification. The findings were replicated in two racially and ethnically diverse data sets: the College Roommate Study (N = 2,065) and the National Longitudinal Study of Adolescent Health (N = 2,281). PMID:24019100

  10. Clinical evaluation of the BioFire FilmArray® BioThreat-E test for the diagnosis of Ebola Virus Disease in Guinea.

    PubMed

    Gay-Andrieu, Françoise; Magassouba, N'Fally; Picot, Valentina; Phillips, Cynthia L; Peyrefitte, Christophe N; Dacosta, Brigitte; Doré, Ahmadou; Kourouma, Fode; Ligeon-Ligeonnet, Véronique; Gauby, Corentin; Longuet, Christophe; Scullion, Matt; Faye, Ousmane; Machuron, Jean Louis; Miller, Mark

    2017-07-01

    The recent West Africa Ebola outbreak highlighted the need to provide access to rapid, safe and reliable Ebola Virus Disease diagnostics. The objective of this field study was to assess the clinical performance of the FilmArray ® BioThreat-E test for the detection of Ebola Zaïre virus in whole blood in symptomatic patients suspected of Ebola Virus Disease in Conakry (Guinea) from March to July 2015. The BioThreat-E test was compared to the two RT-PCRs, using serum, implemented at Donka Hospital in the emergency context: an in-house developed quantitative one-step RT-PCR adapted from the Weidmann technique, and the RealStar ® Filovirus RT-PCR Kit 1.0 (Altona-Diagnostics). We also assessed the performance of this assay in noninvasive specimens (urine and saliva) to detect infected patients. Of 135 patients enrolled and eligible for performance assessment on whole blood, the sensitivity was 95.7% [95% CI: 85.5-99.5] and specificity 100% [95% CI: 95.9-100]. Of the 37 symptomatic infected patients able to provide saliva and/or urine samples, 34 of the 35 saliva samples and all 3 of the urine samples were positive with the BioThreat-E test. This study showed that the FilmArray BioThreat-E test performs comparably to conventional molecular tests under field conditions, providing results and interpretation in approximately 1h. Due to its operational characteristics, it can be easily deployed in the field during an epidemic and could also be a useful tool for post-outbreak surveillance. Copyright © 2017 Elsevier B.V. All rights reserved.

  11. The difference of drainage channel dimensions at Kopelma Darussalam on the land with and without the use of Bio Pores

    NASA Astrophysics Data System (ADS)

    Yulianur, Alfiansyah; Fauzi, Amir; Humaira, Zaitun

    2018-05-01

    The changes of land use and diminishing of open field that persistently occur are projected to cause rates acceleration of runoff, which decreases the opportunity for rainwater to infiltrate. It has an impact on the surface runoff into the channels, which eventually may lead to overflow and inundate the surrounding area. Some efforts are required to increase the infiltration of rainfall. Thus, bio pore could be one of the most effective methods to be implemented. The objective of this study is to evaluate the effect of bio pore towards the reduction of runoff discharge into the drainage channel and to determine whether that reduction could lead to effectively lessen the channels’ dimension. This study is commenced at Kopelma Darussalam in the southern part where there were several spots that submerged by inundation flood during the rainy season, namely Sektor Timur area. Rational modification formula is used to calculate the surface runoff discharge on the land without the use of bio pore. Meanwhile, runoff discharge on the land with the use of bio pores is calculated by the use of water balance formula. The number of bio pores that have planned in Sektor Timur area is 3350 bio pores with the diameter of each is ∅10 cm and 80 cm in depth. The result indicates that those bio pores can reduce the runoff discharge on average of 27% and its’ reduction lead to the decrease of drainage channel dimension for the average of 26.9%.

  12. PharmDB-K: Integrated Bio-Pharmacological Network Database for Traditional Korean Medicine

    PubMed Central

    Lee, Ji-Hyun; Park, Kyoung Mii; Han, Dong-Jin; Bang, Nam Young; Kim, Do-Hee; Na, Hyeongjin; Lim, Semi; Kim, Tae Bum; Kim, Dae Gyu; Kim, Hyun-Jung; Chung, Yeonseok; Sung, Sang Hyun; Surh, Young-Joon; Kim, Sunghoon; Han, Byung Woo

    2015-01-01

    Despite the growing attention given to Traditional Medicine (TM) worldwide, there is no well-known, publicly available, integrated bio-pharmacological Traditional Korean Medicine (TKM) database for researchers in drug discovery. In this study, we have constructed PharmDB-K, which offers comprehensive information relating to TKM-associated drugs (compound), disease indication, and protein relationships. To explore the underlying molecular interaction of TKM, we integrated fourteen different databases, six Pharmacopoeias, and literature, and established a massive bio-pharmacological network for TKM and experimentally validated some cases predicted from the PharmDB-K analyses. Currently, PharmDB-K contains information about 262 TKMs, 7,815 drugs, 3,721 diseases, 32,373 proteins, and 1,887 side effects. One of the unique sets of information in PharmDB-K includes 400 indicator compounds used for standardization of herbal medicine. Furthermore, we are operating PharmDB-K via phExplorer (a network visualization software) and BioMart (a data federation framework) for convenient search and analysis of the TKM network. Database URL: http://pharmdb-k.org, http://biomart.i-pharm.org. PMID:26555441

  13. Low-cost, high-sensitivity SERS nano-bio-chip for kinase profiling, drug monitoring and environmental detection: a translational platform technology

    NASA Astrophysics Data System (ADS)

    Chen, Yi; Liu, Logan

    2014-03-01

    The interaction of biomolecules and solid-state nanomaterials at the nano-bio interfaces is a long-lasting research topic in nanotechnology. Historically, fundamental problems, such as the electron transfer, energy transfer, and plasmonic interaction at the bio-nano interfaces, have been intensively studied, and revolutionary technologies, such as molecular electronics, peptide chips, nanoplasmonic sensors, have been created. With the combined effort of molecular dynamics simulation and surface-enhanced Raman spectroscopy, we studied the external electric field-induced conformation changes of dodecapeptide probes tethered to a nanostructured metallic surface. Through this study, we demonstrated a reversible manipulation of the biomolecule conformations as well as an in situ eletro-optical detection of the subnanometer conformational changes at the bio-nano interfaces. Based on the proof-of-concept established in this study, we further propose a novel nanophotonic peptide phosphorylation sensor for high-sensitive peptide kinase profiling. We have also demonstrated the same SERS nano-bio-chip can be used for environmental monitoring applications, such as detection of contaminants in drinking water at ultralow concentrates. The fabrication of this nanosensor is based on a single step, lithography-less nanomanufacturing process, which can produce hundreds of these chips in several minutes with nearly 100% yield and uniformity. Therefore, the demonstrated research can be readily translated into industrial mass productions.

  14. New methods for accelerating the convergence of molecular electronic integrals over exponential type orbitals

    NASA Astrophysics Data System (ADS)

    Safouhi, Hassan; Hoggan, Philip

    2003-01-01

    This review on molecular integrals for large electronic systems (MILES) places the problem of analytical integration over exponential-type orbitals (ETOs) in a historical context. After reference to the pioneering work, particularly by Barnett, Shavitt and Yoshimine, it focuses on recent progress towards rapid and accurate analytic solutions of MILES over ETOs. Software such as the hydrogenlike wavefunction package Alchemy by Yoshimine and collaborators is described. The review focuses on convergence acceleration of these highly oscillatory integrals and in particular it highlights suitable nonlinear transformations. Work by Levin and Sidi is described and applied to MILES. A step by step description of progress in the use of nonlinear transformation methods to obtain efficient codes is provided. The recent approach developed by Safouhi is also presented. The current state of the art in this field is summarized to show that ab initio analytical work over ETOs is now a viable option.

  15. Insulin adsorption on crystalline SiO2: Comparison between polar and nonpolar surfaces using accelerated molecular-dynamics simulations

    NASA Astrophysics Data System (ADS)

    Nejad, Marjan A.; Mücksch, Christian; Urbassek, Herbert M.

    2017-02-01

    Adsorption of insulin on polar and nonpolar surfaces of crystalline SiO2 (cristobalite and α -quartz) is studied using molecular dynamics simulation. Acceleration techniques are used in order to sample adsorption phase space efficiently and to identify realistic adsorption conformations. We find major differences between the polar and nonpolar surfaces. Electrostatic interactions govern the adsorption on polar surfaces and can be described by the alignment of the protein dipole with the surface dipole; hence spreading of the protein on the surface is irrelevant. On nonpolar surfaces, on the other hand, van-der-Waals interaction dominates, inducing surface spreading of the protein.

  16. Performance Assessment of the CapitalBio Mycobacterium Identification Array System for Identification of Mycobacteria

    PubMed Central

    Liu, Jingbo; Yan, Zihe; Han, Min; Han, Zhijun; Jin, Lingjie; Zhao, Yanlin

    2012-01-01

    The CapitalBio Mycobacterium identification microarray system is a rapid system for the detection of Mycobacterium tuberculosis. The performance of this system was assessed with 24 reference strains, 486 Mycobacterium tuberculosis clinical isolates, and 40 clinical samples and then compared to the “gold standard” of DNA sequencing. The CapitalBio Mycobacterium identification microarray system showed highly concordant identification results of 100% and 98.4% for Mycobacterium tuberculosis complex (MTC) and nontuberculous mycobacteria (NTM), respectively. The sensitivity and specificity of the CapitalBio Mycobacterium identification array for identification of Mycobacterium tuberculosis isolates were 99.6% and 100%, respectively, for direct detection and identification of clinical samples, and the overall sensitivity was 52.5%. It was 100% for sputum, 16.7% for pleural fluid, and 10% for bronchoalveolar lavage fluid, respectively. The total assay was completed in 6 h, including DNA extraction, PCR, and hybridization. The results of this study confirm the utility of this system for the rapid identification of mycobacteria and suggest that the CapitalBio Mycobacterium identification array is a molecular diagnostic technique with high sensitivity and specificity that has the capacity to quickly identify most mycobacteria. PMID:22090408

  17. Pyrolysis of waste animal fats in a fixed-bed reactor: Production and characterization of bio-oil and bio-char

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ben Hassen-Trabelsi, A., E-mail: aidabenhassen@yahoo.fr; Kraiem, T.; Département de Géologie, Université de Tunis, 2092, Tunis

    Highlights: • Produced bio-fuels (bio-oil and bio-char) from some animal fatty wastes. • Investigated the effects of main parameters on pyrolysis products distribution. • Determined the suitable conditions for the production of the maximum of bio-oil. • Characterized bio-oils and bio-chars obtained from several animal fatty wastes. - Abstract: Several animal (lamb, poultry and swine) fatty wastes were pyrolyzed under nitrogen, in a laboratory scale fixed-bed reactor and the main products (liquid bio-oil, solid bio-char and syngas) were obtained. The purpose of this study is to produce and characterize bio-oil and bio-char obtained from pyrolysis of animal fatty wastes. Themore » maximum production of bio-oil was achieved at a pyrolysis temperature of 500 °C and a heating rate of 5 °C/min. The chemical (GC–MS analyses) and spectroscopic analyses (FTIR analyses) of bio-oil showed that it is a complex mixture consisting of different classes of organic compounds, i.e., hydrocarbons (alkanes, alkenes, cyclic compounds…etc.), carboxylic acids, aldehydes, ketones, esters,…etc. According to fuel properties, produced bio-oils showed good properties, suitable for its use as an engine fuel or as a potential source for synthetic fuels and chemical feedstock. Obtained bio-chars had low carbon content and high ash content which make them unattractive for as renewable source energy.« less

  18. A Systems Approach to Bio-Oil Stabilization - Final Technical Report

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Brown, Robert C; Meyer, Terrence; Fox, Rodney

    2011-12-23

    products: condensable vapors, non-condensable gases, and liquid aerosols. Traditionally these are recovered by a spray quencher or a conventional shell and tube condenser. The spray quencher or condenser is typically followed by an electrostatic precipitator to yield 1 or 2 distinct fractions of bio-oil. The pyrolyzer system developed at Iowa State University incorporates a proprietary fractionating condenser train. The system collects the bio-oil into five unique fractions. For conditions typical of fluidized bed pyrolyzers, stage fractions have been collected that are carbohydrate-rich (anhydrosugars), lignin-rich, and an aqueous solution of carboxylic acids and aldehydes. One important feature is that most of the water normally found in bio-oil appears in the last stage fraction along with several water-soluble components that are thought to be responsible for bio-oil aging (low molecular weight carboxylic acids and aldehydes). Research work on laser diagnostics for hot-vapor filtration and bio-oil recovery centered on development of analytical techniques for in situ measurements during fast pyrolysis, hot-vapor filtration, and fractionation relative to bio-oil stabilization. The methods developed in this work include laser-induced breakdown spectroscopy (LIBS), laser-induced incandescence (LII), and laser scattering for elemental analysis (N, O, H, C), detection of particulates, and detection of aerosols, respectively. These techniques were utilized in simulated pyrolysis environments and applied to a small-scale pyrolysis unit. Stability of Bio-oils is adversely affected by the presence of particulates that are formed as a consequence of thermal pyrolysis, improving the CFD simulations of moving bed granular filter (MBGF) is useful for improving the design of MBGF for bio-oil production. The current work uses fully resolved direct numerical simulation (where the flow past each granule is accurately represented) to calculate the filter efficiency that is used in the

  19. A bio-inspired design of live cell biosensors

    NASA Astrophysics Data System (ADS)

    Marcek Chorvatova, A.; Teplicky, T.; Pavlinska, Z.; Kronekova, Z.; Trelova, D.; Razga, F.; Nemethova, V.; Uhelska, L.; Lacik, I.; Chorvat, D.

    2018-02-01

    The last decade has witnessed a rapid growth of nanoscale-oriented biosensors that becomes one of the most promising and rapidly growing areas of modern research. Despite significant advancements in conception of such biosensors, most are based at evaluation of molecular, or protein interactions. It is however becoming increasingly evident that functionality of a living system does not reside in genome or in individual proteins, as no real biological functionality is expressed at these levels. Instead, to comprehend the true functioning of a biological system, it is essential to understand the integrative physiological behavior of the complex molecular interactions in their natural environment and precise spatio-temporal topology. In this contribution we therefore present a new concept for creation of biosensors, bio-inspired from true functioning of living cells, while monitoring their endogenous fluorescence, or autofluorescence.

  20. Navigating the Bio-Politics of Childhood

    ERIC Educational Resources Information Center

    Lee, Nick; Motzkau, Johanna

    2011-01-01

    Childhood research has long shared a bio-political terrain with state agencies in which children figure primarily as "human futures". In the 20th century bio-social dualism helped to make that terrain navigable by researchers, but, as life processes increasingly become key sites of bio-political action, bio-social dualism is becoming…

  1. SynBioSS designer: a web-based tool for the automated generation of kinetic models for synthetic biological constructs

    PubMed Central

    Weeding, Emma; Houle, Jason

    2010-01-01

    Modeling tools can play an important role in synthetic biology the same way modeling helps in other engineering disciplines: simulations can quickly probe mechanisms and provide a clear picture of how different components influence the behavior of the whole. We present a brief review of available tools and present SynBioSS Designer. The Synthetic Biology Software Suite (SynBioSS) is used for the generation, storing, retrieval and quantitative simulation of synthetic biological networks. SynBioSS consists of three distinct components: the Desktop Simulator, the Wiki, and the Designer. SynBioSS Designer takes as input molecular parts involved in gene expression and regulation (e.g. promoters, transcription factors, ribosome binding sites, etc.), and automatically generates complete networks of reactions that represent transcription, translation, regulation, induction and degradation of those parts. Effectively, Designer uses DNA sequences as input and generates networks of biomolecular reactions as output. In this paper we describe how Designer uses universal principles of molecular biology to generate models of any arbitrary synthetic biological system. These models are useful as they explain biological phenotypic complexity in mechanistic terms. In turn, such mechanistic explanations can assist in designing synthetic biological systems. We also discuss, giving practical guidance to users, how Designer interfaces with the Registry of Standard Biological Parts, the de facto compendium of parts used in synthetic biology applications. PMID:20639523

  2. Bio-Aerosol Testkamer: Ontwikkeling van Protocollen (Bio Aerosol Test Chamber: Development of Protocols)

    DTIC Science & Technology

    2007-07-01

    testfaciliteit detector met de drie simulanten getest beschikbaar gekomen voor het testen van Beschrijving van de worden volgens gangbare internationale bio...2005 werd de Bio-Adrosol Testkamer (BAT-kamer) geplaatst door de firma Dycor Technologies Ltd., Canada. In de BAT-kamner kan een bio-ai5rosol...bestaande ruimte past. In beide gevallen bleek de firma Dycor Technologies Ltd in Canada (http://www.dycor.com) de beste leverancier te zijn, en voor beide

  3. BioNetFit: a fitting tool compatible with BioNetGen, NFsim and distributed computing environments

    PubMed Central

    Thomas, Brandon R.; Chylek, Lily A.; Colvin, Joshua; Sirimulla, Suman; Clayton, Andrew H.A.; Hlavacek, William S.; Posner, Richard G.

    2016-01-01

    Summary: Rule-based models are analyzed with specialized simulators, such as those provided by the BioNetGen and NFsim open-source software packages. Here, we present BioNetFit, a general-purpose fitting tool that is compatible with BioNetGen and NFsim. BioNetFit is designed to take advantage of distributed computing resources. This feature facilitates fitting (i.e. optimization of parameter values for consistency with data) when simulations are computationally expensive. Availability and implementation: BioNetFit can be used on stand-alone Mac, Windows/Cygwin, and Linux platforms and on Linux-based clusters running SLURM, Torque/PBS, or SGE. The BioNetFit source code (Perl) is freely available (http://bionetfit.nau.edu). Supplementary information: Supplementary data are available at Bioinformatics online. Contact: bionetgen.help@gmail.com PMID:26556387

  4. Diffuse Galactic gamma rays from shock-accelerated cosmic rays.

    PubMed

    Dermer, Charles D

    2012-08-31

    A shock-accelerated particle flux is proportional to p(-s), where p is the particle momentum, follows from simple theoretical considerations of cosmic-ray acceleration at nonrelativistic shocks followed by rigidity-dependent escape into the Galactic halo. A flux of shock-accelerated cosmic-ray protons with s≈2.8 provides an adequate fit to the Fermi Large Area Telescope γ-ray emission spectra of high-latitude and molecular cloud gas when uncertainties in nuclear production models are considered. A break in the spectrum of cosmic-ray protons claimed by Neronov, Semikoz, and Taylor [Phys. Rev. Lett. 108, 051105 (2012)] when fitting the γ-ray spectra of high-latitude molecular clouds is a consequence of using a cosmic-ray proton flux described by a power law in kinetic energy.

  5. Transmission electron microscopy of polyhydroxybutyrate-co-valerate (PHBV)/nanocrystalline cellulose (NCC) bio-nanocomposite prepared using cryo-ultramicrotomy

    NASA Astrophysics Data System (ADS)

    Ismarul, N. I.; Engku, A. H. E. U.; Siti, N. K.; Tay, K. Y.

    2017-12-01

    Environmental issues on disposal and end-of-life for product made from synthetic petroleum-derived polymers have gained increasing attention from materials scientist to search for new materials with similar physical and mechanical properties but environmental friendly in a way that they are renewable and biodegradable as well. This work is to study the effect of nanocrystalline cellulose in improving the thermal stability of polyhydroxybutyrate-co-valerate biopolymer for high temperature processing of packaging material. 10 % w/w PHBV-NCC bio-nanocomposite feedstock pellet prepared using RONDOL minilab compounder was used as the sample for the preparation of Transmission Electron Microscopy (TEM) sample. RMC Cryo-Ultramicrotomy equipment was used to prepare the ultra-thin slice of the bio-nanocomposite pellet under liquid nitrogen at - 60 °C. Diamond knife was used to slice off about 80-100 nm ultra-thin bio-nanocomposite films and was transferred into the lacey carbon film coated grid using cooled sugar solution. A few drops of phosphotungstic acid was used as negative stain to improve the contrast during the TEM analysis. HITACHI TEM systems was used to obtain the TEM micrograph of PHBV-NCC bio-nanocomposite using 80kV accelerating voltage. A well dispersed NCC in PHBV matrix, ranging from 5 to 25 nm in width was observed.

  6. Bangalore India Bio 2010.

    PubMed

    Thammanabhatla, Pratibha; Pailla, Mamatha

    2010-08-01

    The Bangalore India Bio 2010 conference, held in Bangalore, India, included topics covering new developments in the biopharma industry. This conference report highlights selected presentations on novel therapeutics for the treatment of cancer, including identification of novel benzimidazole, N-subsituted isatin and azetidine derivatives, and an Wnt antagonist. In addition, presentations from several biopharma companies and universities are highlighted, including Proteomics International Pty Ltd, Oxford BioMedica plc, AnaptysBio Inc, SIOGEN Biotech, RV College of Engineering and Indian Institute of Science.

  7. Rethinking Value in the Bio-economy: Finance, Assetization, and the Management of Value.

    PubMed

    Birch, Kean

    2017-05-01

    Current debates in science and technology studies emphasize that the bio-economy-or, the articulation of capitalism and biotechnology-is built on notions of commodity production, commodification, and materiality, emphasizing that it is possible to derive value from body parts, molecular and cellular tissues, biological processes, and so on. What is missing from these perspectives, however, is consideration of the political-economic actors, knowledges, and practices involved in the creation and management of value. As part of a rethinking of value in the bio-economy, this article analyzes three key political-economic processes: financialization, capitalization, and assetization. In doing so, it argues that value is managed as part of a series of valuation practices, it is not inherent in biological materialities.

  8. Arctic BioMap: Building Participatory Technologies for Community-Specific Environmental Monitoring and Decision Making in the North

    NASA Astrophysics Data System (ADS)

    Murray, M. S.; Panikkar, B.; Liang, S.; Kutz, S.

    2016-12-01

    The Arctic continues to undergo unprecedented and accelerated system-wide environmental change. For people who live in the north this presents challenges to resource management, subsistence, health and well-being, and yet, there is very little community-specific data on wildlife (including wildlife health), local environmental conditions and emerging hazards in Northern Canada. A novel approach that integrates community expertise with developing technologies can simplify data collection and improve understanding of current and future conditions. It can also improve our ability to manage and adapt to the rapidly transforming Arctic. Arctic BioMap is a data platform for real-time monitoring and a geospatial informational database of wildlife and environmental information useful for assessment, research, management, and education. It enables monitoring of wildlife and environmental variables including hazards to inform decision-making at multiples scales. Using participatory technologies Arctic BioMap incorporates indigenous research needs and the ensuing data can be used to inform policy making. Arctic BioMap provides a forum for continuous exchange and communication among community members, scientists, resources managers, and other stakeholders.

  9. Monitoring Arthrobacter protophormiae RKJ100 in a 'tag and chase' method during p-nitrophenol bio-remediation in soil microcosms.

    PubMed

    Pandey, Gunjan; Pandey, Janmejay; Jain, Rakesh K

    2006-05-01

    Monitoring of micro-organisms released deliberately into the environment is essential to assess their movement during the bio-remediation process. During the last few years, DNA-based genetic methods have emerged as the preferred method for such monitoring; however, their use is restricted in cases where organisms used for bio-remediation are not well characterized or where the public domain databases do not provide sufficient information regarding their sequence. For monitoring of such micro-organisms, alternate approaches have to be undertaken. In this study, we have specifically monitored a p-nitrophenol (PNP)-degrading organism, Arthrobacter protophormiae RKJ100, using molecular methods during PNP degradation in soil microcosm. Cells were tagged with a transposon-based foreign DNA sequence prior to their introduction into PNP-contaminated microcosms. Later, this artificially introduced DNA sequence was PCR-amplified to distinguish the bio-augmented organism from the indigenous microflora during PNP bio-remediation.

  10. International Charter of principles for sharing bio-specimens and data.

    PubMed

    Mascalzoni, Deborah; Dove, Edward S; Rubinstein, Yaffa; Dawkins, Hugh J S; Kole, Anna; McCormack, Pauline; Woods, Simon; Riess, Olaf; Schaefer, Franz; Lochmüller, Hanns; Knoppers, Bartha M; Hansson, Mats

    2015-06-01

    There is a growing international agreement on the need to provide greater access to research data and bio-specimen collections to optimize their long-term value and exploit their potential for health discovery and validation. This is especially evident for rare disease research. Currently, the rising value of data and bio-specimen collections does not correspond with an equal increase in data/sample-sharing and data/sample access. Contradictory legal and ethical frameworks across national borders are obstacles to effective sharing: more specifically, the absence of an integrated model proves to be a major logistical obstruction. The Charter intends to amend the obstacle by providing both the ethical foundations on which data sharing should be based, as well as a general Material and Data Transfer Agreement (MTA/DTA). This Charter is the result of a careful negotiation of different stakeholders' interest and is built on earlier consensus documents and position statements, which provided the general international legal framework. Further to this, the Charter provides tools that may help accelerate sharing. The Charter has been formulated to serve as an enabling tool for effective and transparent data and bio-specimen sharing and the general MTA/DTA constitutes a mechanism to ensure uniformity of access across projects and countries, and may be regarded as a consistent basic agreement for addressing data and material sharing globally. The Charter is forward looking in terms of emerging issues from the perspective of a multi-stakeholder group, and where possible, provides strategies that may address these issues.

  11. Clinical application of bio ceramics

    NASA Astrophysics Data System (ADS)

    Anu, Sharma; Gayatri, Sharma

    2016-05-01

    Ceramics are the inorganic crystalline material. These are used in various field such as biomedical, electrical, electronics, aerospace, automotive and optical etc. Bio ceramics are the one of the most active areas of research. Bio ceramics are the ceramics which are biocompatible. The unique properties of bio ceramics make them an attractive option for medical applications and offer some potential advantages over other materials. During the past three decades, a number of major advances have been made in the field of bio ceramics. This review focuses on the use of these materials in variety of clinical scenarios.

  12. Clinical application of bio ceramics

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Anu, Sharma, E-mail: issaranu@gmail.com; Gayatri, Sharma, E-mail: sharmagayatri@gmail.com

    Ceramics are the inorganic crystalline material. These are used in various field such as biomedical, electrical, electronics, aerospace, automotive and optical etc. Bio ceramics are the one of the most active areas of research. Bio ceramics are the ceramics which are biocompatible. The unique properties of bio ceramics make them an attractive option for medical applications and offer some potential advantages over other materials. During the past three decades, a number of major advances have been made in the field of bio ceramics. This review focuses on the use of these materials in variety of clinical scenarios.

  13. Fast pyrolysis of palm kernel shells: influence of operation parameters on the bio-oil yield and the yield of phenol and phenolic compounds.

    PubMed

    Kim, Seon-Jin; Jung, Su-Hwa; Kim, Joo-Sik

    2010-12-01

    Palm kernel shells were pyrolyzed in a pyrolysis plant equipped with a fluidized-bed reactor and a char-separation system. The influence of reaction temperature, feed size and feed rate on the product spectrum was also investigated. In addition, the effect of reaction temperature on the yields of phenol and phenolic compounds in the bio-oil was examined. The maximum bio-oil yield was 48.7 wt.% of the product at 490 degrees C. The maximum yield of phenol plus phenolic compounds amounted to about 70 area percentage at 475 degrees C. The yield of pyrolytic lignin after its isolation from the bio-oil was approximately 46 wt.% based on the water and ash free oil. The pyrolytic lignin was mainly composed of phenol, phenolic compounds and oligomers of coniferyl, sinapyl and p-coumaryl alcohols. From the result of a GPC analysis, the number average molecular weight and the weight average molecular weight were 325 and 463 g/mol, respectively. 2010 Elsevier Ltd. All rights reserved.

  14. BioNetFit: a fitting tool compatible with BioNetGen, NFsim and distributed computing environments

    DOE PAGES

    Thomas, Brandon R.; Chylek, Lily A.; Colvin, Joshua; ...

    2015-11-09

    Rule-based models are analyzed with specialized simulators, such as those provided by the BioNetGen and NFsim open-source software packages. Here in this paper, we present BioNetFit, a general-purpose fitting tool that is compatible with BioNetGen and NFsim. BioNetFit is designed to take advantage of distributed computing resources. This feature facilitates fitting (i.e. optimization of parameter values for consistency with data) when simulations are computationally expensive.

  15. Molecular characterization and bio-functional property determination using SDS-PAGE and RP-HPLC of protein fractions from two Nigella species.

    PubMed

    Alu'datt, Muhammad H; Rababah, Taha; Alhamad, Mohammad N; Alodat, Moh'd; Al-Mahasneh, Majdi A; Gammoh, Sana; Ereifej, Khalil; Almajwal, Ali; Kubow, Stan

    2017-09-01

    This study aimed to investigate the molecular and bio-functional properties of protein fractions from Nigella damascena and Nigella arvensis, including the albumin, globulin, glutein-1, glutein-2 and prolamin fractions. Protein subunits were not observed in globulin and prolamin fractions. No peaks appeared in RP-HPLC chromatograms of globulin for either species. Two predominant peaks were observed in the RP-HPLC profiles of all protein fractions. Proteins separated by RP-HPLC have potential inhibitory and antioxidant activities in all fractions. Optimum ACE-inhibitory and antioxidant activities of proteins separated by RP-HPLC were observed in glutein-2 and albumin, respectively, for both species. For pepsin and combined pepsin-trypsin hydrolyses, the highest degree of hydrolysis (DH) was obtained in glutein-2 fraction of Nigella arvensis. Highest ACE-inhibitory activity of hydrolyzed protein fractions was found at 4h via pepsin hydrolysis in globulin fraction of Nigella damascena. Highest antioxidant activities of hydrolyzed protein fractions were found in glutelin-2 for both species. Copyright © 2017 Elsevier Ltd. All rights reserved.

  16. BioNetFit: a fitting tool compatible with BioNetGen, NFsim and distributed computing environments.

    PubMed

    Thomas, Brandon R; Chylek, Lily A; Colvin, Joshua; Sirimulla, Suman; Clayton, Andrew H A; Hlavacek, William S; Posner, Richard G

    2016-03-01

    Rule-based models are analyzed with specialized simulators, such as those provided by the BioNetGen and NFsim open-source software packages. Here, we present BioNetFit, a general-purpose fitting tool that is compatible with BioNetGen and NFsim. BioNetFit is designed to take advantage of distributed computing resources. This feature facilitates fitting (i.e. optimization of parameter values for consistency with data) when simulations are computationally expensive. BioNetFit can be used on stand-alone Mac, Windows/Cygwin, and Linux platforms and on Linux-based clusters running SLURM, Torque/PBS, or SGE. The BioNetFit source code (Perl) is freely available (http://bionetfit.nau.edu). Supplementary data are available at Bioinformatics online. bionetgen.help@gmail.com. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

  17. Separation and characterization of lignin from bio-ethanol production residue.

    PubMed

    Guo, Guowan; Li, Shujun; Wang, Lu; Ren, Shixue; Fang, Guizhen

    2013-05-01

    In order to develop an adequate method to separate lignin from bio-ethanol production residue, solvent extraction was conducted by using benzyl alcohol, dioxane and ethanol. Compared to the conventional alkali-solution and acid-isolation method, benzyl alcohol and dioxane extraction could reach higher lignin yield of 71.55% and 74.14% respectively. FTIR and XRD analysis results indicate that sodium hydroxide solution dissolved most of the lignin in the raw material. However, the low lignin yield by this method may be attributed to the products loss during the complex separation process. GPC and (1)H NMR results revealed that the dioxane-lignin had closer molecular weight with alkali-lignin, lower S/G ratio (0.22) and higher OHPh/OHAl ratio (0.45) with respect to benzyl alcohol-lignin. The results divulge that the lignin products separated from bio-ethanol production residue by dioxane extraction had fairly potential application with better chemical activity. Copyright © 2012 Elsevier Ltd. All rights reserved.

  18. High-energy accelerator for beams of heavy ions

    DOEpatents

    Martin, Ronald L.; Arnold, Richard C.

    1978-01-01

    An apparatus for accelerating heavy ions to high energies and directing the accelerated ions at a target comprises a source of singly ionized heavy ions of an element or compound of greater than 100 atomic mass units, means for accelerating the heavy ions, a storage ring for accumulating the accelerated heavy ions and switching means for switching the heavy ions from the storage ring to strike a target substantially simultaneously from a plurality of directions. In a particular embodiment the heavy ion that is accelerated is singly ionized hydrogen iodide. After acceleration, if the beam is of molecular ions, the ions are dissociated to leave an accelerated singly ionized atomic ion in a beam. Extraction of the beam may be accomplished by stripping all the electrons from the atomic ion to switch the beam from the storage ring by bending it in magnetic field of the storage ring.

  19. Three-dimensional bio-printing.

    PubMed

    Gu, Qi; Hao, Jie; Lu, YangJie; Wang, Liu; Wallace, Gordon G; Zhou, Qi

    2015-05-01

    Three-dimensional (3D) printing technology has been widely used in various manufacturing operations including automotive, defence and space industries. 3D printing has the advantages of personalization, flexibility and high resolution, and is therefore becoming increasingly visible in the high-tech fields. Three-dimensional bio-printing technology also holds promise for future use in medical applications. At present 3D bio-printing is mainly used for simulating and reconstructing some hard tissues or for preparing drug-delivery systems in the medical area. The fabrication of 3D structures with living cells and bioactive moieties spatially distributed throughout will be realisable. Fabrication of complex tissues and organs is still at the exploratory stage. This review summarize the development of 3D bio-printing and its potential in medical applications, as well as discussing the current challenges faced by 3D bio-printing.

  20. Optimizing Clinical Drug Product Performance: Applying Biopharmaceutics Risk Assessment Roadmap (BioRAM) and the BioRAM Scoring Grid.

    PubMed

    Dickinson, Paul A; Kesisoglou, Filippos; Flanagan, Talia; Martinez, Marilyn N; Mistry, Hitesh B; Crison, John R; Polli, James E; Cruañes, Maria T; Serajuddin, Abu T M; Müllertz, Anette; Cook, Jack A; Selen, Arzu

    2016-11-01

    The aim of Biopharmaceutics Risk Assessment Roadmap (BioRAM) and the BioRAM Scoring Grid is to facilitate optimization of clinical performance of drug products. BioRAM strategy relies on therapy-driven drug delivery and follows an integrated systems approach for formulating and addressing critical questions and decision-making (J Pharm Sci. 2014,103(11): 3777-97). In BioRAM, risk is defined as not achieving the intended in vivo drug product performance, and success is assessed by time to decision-making and action. Emphasis on time to decision-making and time to action highlights the value of well-formulated critical questions and well-designed and conducted integrated studies. This commentary describes and illustrates application of the BioRAM Scoring Grid, a companion to the BioRAM strategy, which guides implementation of such an integrated strategy encompassing 12 critical areas and 6 assessment stages. Application of the BioRAM Scoring Grid is illustrated using published literature. Organizational considerations for implementing BioRAM strategy, including the interactions, function, and skillsets of the BioRAM group members, are also reviewed. As a creative and innovative systems approach, we believe that BioRAM is going to have a broad-reaching impact, influencing drug development and leading to unique collaborations influencing how we learn, and leverage and share knowledge. Published by Elsevier Inc.

  1. DSC studies to evaluate the impact of bio-oil on cold flow properties and oxidation stability of bio-diesel.

    PubMed

    Garcia-Perez, Manuel; Adams, Thomas T; Goodrum, John W; Das, K C; Geller, Daniel P

    2010-08-01

    This paper describes the use of Differential Scanning Calorimetry (DSC) to evaluate the impact of varying mix ratios of bio-oil (pyrolysis oil) and bio-diesel on the oxidation stability and on some cold flow properties of resulting blends. The bio-oils employed were produced from the semi-continuous Auger pyrolysis of pine pellets and the batch pyrolysis of pine chips. The bio-diesel studied was obtained from poultry fat. The conditions used to prepare the bio-oil/bio-diesel blends as well as some of the fuel properties of these blends are reported. The experimental results suggest that the addition of bio-oil improves the oxidation stability of the resulting blends and modifies the crystallization behavior of unsaturated compounds. Upon the addition of bio-oil an increase in the oxidation onset temperature, as determined by DSC, was observed. The increase in bio-diesel oxidation stability is likely to be due to the presence of hindered phenols abundant in bio-oils. A relatively small reduction in DSC characteristic temperatures which are associated with cold flow properties was also observed but can likely be explained by a dilution effect. (c) 2010 Elsevier Ltd. All rights reserved.

  2. Bio-threat microparticle simulants

    DOEpatents

    Farquar, George Roy; Leif, Roald N

    2012-10-23

    A bio-threat simulant that includes a carrier and DNA encapsulated in the carrier. Also a method of making a simulant including the steps of providing a carrier and encapsulating DNA in the carrier to produce the bio-threat simulant.

  3. Bio-threat microparticle simulants

    DOEpatents

    Farquar, George Roy; Leif, Roald

    2014-09-16

    A bio-threat simulant that includes a carrier and DNA encapsulated in the carrier. Also a method of making a simulant including the steps of providing a carrier and encapsulating DNA in the carrier to produce the bio-threat simulant.

  4. Cluster analysis of accelerated molecular dynamics simulations: A case study of the decahedron to icosahedron transition in Pt nanoparticles.

    PubMed

    Huang, Rao; Lo, Li-Ta; Wen, Yuhua; Voter, Arthur F; Perez, Danny

    2017-10-21

    Modern molecular-dynamics-based techniques are extremely powerful to investigate the dynamical evolution of materials. With the increase in sophistication of the simulation techniques and the ubiquity of massively parallel computing platforms, atomistic simulations now generate very large amounts of data, which have to be carefully analyzed in order to reveal key features of the underlying trajectories, including the nature and characteristics of the relevant reaction pathways. We show that clustering algorithms, such as the Perron Cluster Cluster Analysis, can provide reduced representations that greatly facilitate the interpretation of complex trajectories. To illustrate this point, clustering tools are used to identify the key kinetic steps in complex accelerated molecular dynamics trajectories exhibiting shape fluctuations in Pt nanoclusters. This analysis provides an easily interpretable coarse representation of the reaction pathways in terms of a handful of clusters, in contrast to the raw trajectory that contains thousands of unique states and tens of thousands of transitions.

  5. Cluster analysis of accelerated molecular dynamics simulations: A case study of the decahedron to icosahedron transition in Pt nanoparticles

    NASA Astrophysics Data System (ADS)

    Huang, Rao; Lo, Li-Ta; Wen, Yuhua; Voter, Arthur F.; Perez, Danny

    2017-10-01

    Modern molecular-dynamics-based techniques are extremely powerful to investigate the dynamical evolution of materials. With the increase in sophistication of the simulation techniques and the ubiquity of massively parallel computing platforms, atomistic simulations now generate very large amounts of data, which have to be carefully analyzed in order to reveal key features of the underlying trajectories, including the nature and characteristics of the relevant reaction pathways. We show that clustering algorithms, such as the Perron Cluster Cluster Analysis, can provide reduced representations that greatly facilitate the interpretation of complex trajectories. To illustrate this point, clustering tools are used to identify the key kinetic steps in complex accelerated molecular dynamics trajectories exhibiting shape fluctuations in Pt nanoclusters. This analysis provides an easily interpretable coarse representation of the reaction pathways in terms of a handful of clusters, in contrast to the raw trajectory that contains thousands of unique states and tens of thousands of transitions.

  6. Solvatochromism in highly luminescent environmental friendly carbon quantum dots for sensing applications: Conversion of bio-waste into bio-asset

    NASA Astrophysics Data System (ADS)

    Pramanik, A.; Biswas, S.; Kumbhakar, P.

    2018-02-01

    Recently studies on synthesis and fluorescence based sensing in biocompatible carbon quantum dots (CQDs) have become a widely spoken topic of research due to the several advantageous properties of CQDs in compared to semiconductor quantum dots. In this work, we have reported the rarely reported solvatochromism along-with a high photoluminescence (PL) quantum yield (PLQY) of 22%. Samples have been synthesized by using a simple process of hydrothermal carbonization of a naturally occurring bio-waste i.e. Aegle marmelos leaves powder. The linear absorption and PL emission characteristics of CQDs have been studied in different solvent environments to explore the origin of the observed excitation dependent PL emissions characteristics of the sample. The interesting solvatochromic PL (SPL) behavior of CQDs are observed at an excitation wavelength of 325 nm by dispersing them in different polar protic and aprotic solvents, which suggest their possible applications as a replacement of solvatochromic dye molecules for sensing applications. Different polarity functions and molecular-microscopic solvent polarity parameter (ETN) are used to calculate the change in dipole moment (Δδ) of the solute-solvent system and the origin of SPL in CQDs has been explained. The SPL behavior of CQDs has been utilized for fluorescence sensing of organic liquids (Ethanol and Tetrahydrofuran) in water. Whereas, the photo-induced electron transfer mediated quenching in PL of aqueous dispersion of CQDs has led to development of ;turn off; fluorescence Fe3 + ion sensor with a detection limit of 0.12 μM. Therefore, this work may open a new avenue of conversion of a bio-waste into a fluorescent bio-asset.

  7. Chitosan: An undisputed bio-fabrication material for tissue engineering and bio-sensing applications.

    PubMed

    Baranwal, Anupriya; Kumar, Ashutosh; Priyadharshini, A; Oggu, Gopi Suresh; Bhatnagar, Ira; Srivastava, Ananya; Chandra, Pranjal

    2018-04-15

    Biopolymers have been serving the mankind in various ways since long. Over the last few years, these polymers have found great demand in various domains which includes bio medicine, tissue engineering, bio sensor fabrications etc. because of their excellent bio compatibility. In this context, chitosan has found global attention due to its environmentally benign nature, biocompatibility, biodegradability, and ease of availability. In last one decade or so, extensive research in active biomaterials, like chitosan has led to the development of novel delivery systems for drugs, genes, and biomolecules; and regenerative medicine. Additionally, chitosan has also witnessed its usage in functionalization of biocompatible materials, nanoparticle (NP) synthesis, and immobilization of various bio-recognition elements (BREs) to form active bio-surfaces with great ease. Keeping these aspects in mind, we have written a comprehensive review which aims to acquaint its readers with the exceptional properties of chitosan and its usage in the domain of biomedicine, tissue engineering, and biosensor fabrication. Herein, we have briefly explained various aspects of direct utilization of chitosan and then presented vivid strategies towards formulation of chitosan based nanocomposites for biomedicine, tissue engineering, and biosensing applications. Copyright © 2018 Elsevier B.V. All rights reserved.

  8. Evolution from MEMS-based Linear Drives to Bio-based Nano Drives

    NASA Astrophysics Data System (ADS)

    Fujita, Hiroyuki

    The successful extension of semiconductor technology to fabricate mechanical parts of the sizes from 10 to 100 micrometers opened wide ranges of possibilities for micromechanical devices and systems. The fabrication technique is called micromachining. Micromachining processes are based on silicon integrated circuits (IC) technology and used to build three-dimensional structures and movable parts by the combination of lithography, etching, film deposition, and wafer bonding. Microactuators are the key devices allowing MEMS to perform physical functions. Some of them are driven by electric, magnetic, and fluidic forces. Some others utilize actuator materials including piezoelectric (PZT, ZnO, quartz) and magnetostrictive materials (TbFe), shape memory alloy (TiNi) and bio molecular motors. This paper deals with the development of MEMS based microactuators, especially linear drives, following my own research experience. They include an electrostatic actuator, a superconductive levitated actuator, arrayed actuators, and a bio-motor-driven actuator.

  9. Bio-Oil Separation and Stabilization by Supercritical Fluid Fractionation. 2014 Final Report

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Agblevor, Foster; Petkovic, Lucia; Bennion, Edward

    The objective of this project is to use supercritical fluids to separate and fractionate algal-based bio-oils into stable products that can be subsequently upgraded to produce drop-in renewable fuels. To accomplish this objective, algae was grown and thermochemically converted to bio-oils using hydrothermal liquefaction (HTL), pyrolysis, and catalytic pyrolysis. The bio-oils were separated into an extract and a raffinate using near-critical propane or carbon dioxide. The fractions were then subjected to thermal aging studies to determine if the extraction process had stabilized the products. It was found that the propane extract fraction was twice as stable as the parent catalyticmore » pyrolysis bio-oils as measured by the change in viscosity after two weeks of accelerated aging at 80°C. Further, in-situ NMR aging studies found that the propane extract was chemically more stable than the parent bio-oil. Thus the milestone of stabilizing the product was met. A preliminary design of the extraction plant was prepared. The design was based on a depot scale plant processing 20,000,000 gallons per year of bio-oil. It was estimated that the capital costs for such a plant would be $8,700,000 with an operating cost of $3,500,000 per year. On a per gallon of product cost and a 10% annual rate of return, capital costs would represent $0.06 per gallon and operating costs would amount to $0.20 per gallon. Further, it was found that the energy required to run the process represented 6.2% of the energy available in the bio-oil, meeting the milestone of less than 20%. Life cycle analysis and greenhouse gas (GHG) emission analysis found that the energy for running the critical fluid separation process and the GHG emissions were minor compared to all the inputs to the overall well to pump system. For the well to pump system boundary, energetics in biofuel conversion are typically dominated by energy demands in the growth, dewater, and thermochemical process. Bio

  10. Negated bio-events: analysis and identification

    PubMed Central

    2013-01-01

    Background Negation occurs frequently in scientific literature, especially in biomedical literature. It has previously been reported that around 13% of sentences found in biomedical research articles contain negation. Historically, the main motivation for identifying negated events has been to ensure their exclusion from lists of extracted interactions. However, recently, there has been a growing interest in negative results, which has resulted in negation detection being identified as a key challenge in biomedical relation extraction. In this article, we focus on the problem of identifying negated bio-events, given gold standard event annotations. Results We have conducted a detailed analysis of three open access bio-event corpora containing negation information (i.e., GENIA Event, BioInfer and BioNLP’09 ST), and have identified the main types of negated bio-events. We have analysed the key aspects of a machine learning solution to the problem of detecting negated events, including selection of negation cues, feature engineering and the choice of learning algorithm. Combining the best solutions for each aspect of the problem, we propose a novel framework for the identification of negated bio-events. We have evaluated our system on each of the three open access corpora mentioned above. The performance of the system significantly surpasses the best results previously reported on the BioNLP’09 ST corpus, and achieves even better results on the GENIA Event and BioInfer corpora, both of which contain more varied and complex events. Conclusions Recently, in the field of biomedical text mining, the development and enhancement of event-based systems has received significant interest. The ability to identify negated events is a key performance element for these systems. We have conducted the first detailed study on the analysis and identification of negated bio-events. Our proposed framework can be integrated with state-of-the-art event extraction systems. The

  11. Bio-Liquid Morphological Analysis

    PubMed Central

    Shatokhina, S.N.; Shabalin, V.N.; Buzoverya, M.E.; Punin, V.T.

    2004-01-01

    Information is presented on the new scientific line in medicine and biology: bio-liquid morphology. The interdisciplinary character of the given research area is emphasized. The problems and prospects of bio-liquid morphological analysis development both in applied and fundamental aspects are discussed. PMID:15349509

  12. simBio: a Java package for the development of detailed cell models.

    PubMed

    Sarai, Nobuaki; Matsuoka, Satoshi; Noma, Akinori

    2006-01-01

    Quantitative dynamic computer models, which integrate a variety of molecular functions into a cell model, provide a powerful tool to create and test working hypotheses. We have developed a new modeling tool, the simBio package (freely available from ), which can be used for constructing cell models, such as cardiac cells (the Kyoto model from Matsuoka et al., 2003, 2004 a, b, the LRd model from Faber and Rudy, 2000, and the Noble 98 model from Noble et al., 1998), epithelial cells (Strieter et al., 1990) and pancreatic beta cells (Magnus and Keizer, 1998). The simBio package is written in Java, uses XML and can solve ordinary differential equations. In an attempt to mimic biological functional structures, a cell model is, in simBio, composed of independent functional modules called Reactors, such as ion channels and the sarcoplasmic reticulum, and dynamic variables called Nodes, such as ion concentrations. The interactions between Reactors and Nodes are described by the graph theory and the resulting graph represents a blueprint of an intricate cellular system. Reactors are prepared in a hierarchical order, in analogy to the biological classification. Each Reactor can be composed or improved independently, and can easily be reused for different models. This way of building models, through the combination of various modules, is enabled through the use of object-oriented programming concepts. Thus, simBio is a straightforward system for the creation of a variety of cell models on a common database of functional modules.

  13. Bio-Oil Analysis Laboratory Procedures | Bioenergy | NREL

    Science.gov Websites

    Bio-Oil Analysis Laboratory Procedures Bio-Oil Analysis Laboratory Procedures NREL develops standard procedures have been validated and allow for reliable bio-oil analysis. Procedures Determination different hydroxyl groups (-OH) in pyrolysis bio-oil: aliphatic-OH, phenolic-OH, and carboxylic-OH. Download

  14. BioASF: a framework for automatically generating executable pathway models specified in BioPAX.

    PubMed

    Haydarlou, Reza; Jacobsen, Annika; Bonzanni, Nicola; Feenstra, K Anton; Abeln, Sanne; Heringa, Jaap

    2016-06-15

    Biological pathways play a key role in most cellular functions. To better understand these functions, diverse computational and cell biology researchers use biological pathway data for various analysis and modeling purposes. For specifying these biological pathways, a community of researchers has defined BioPAX and provided various tools for creating, validating and visualizing BioPAX models. However, a generic software framework for simulating BioPAX models is missing. Here, we attempt to fill this gap by introducing a generic simulation framework for BioPAX. The framework explicitly separates the execution model from the model structure as provided by BioPAX, with the advantage that the modelling process becomes more reproducible and intrinsically more modular; this ensures natural biological constraints are satisfied upon execution. The framework is based on the principles of discrete event systems and multi-agent systems, and is capable of automatically generating a hierarchical multi-agent system for a given BioPAX model. To demonstrate the applicability of the framework, we simulated two types of biological network models: a gene regulatory network modeling the haematopoietic stem cell regulators and a signal transduction network modeling the Wnt/β-catenin signaling pathway. We observed that the results of the simulations performed using our framework were entirely consistent with the simulation results reported by the researchers who developed the original models in a proprietary language. The framework, implemented in Java, is open source and its source code, documentation and tutorial are available at http://www.ibi.vu.nl/programs/BioASF CONTACT: j.heringa@vu.nl. © The Author 2016. Published by Oxford University Press.

  15. Finding abbreviations in biomedical literature: three BioC-compatible modules and four BioC-formatted corpora.

    PubMed

    Islamaj Doğan, Rezarta; Comeau, Donald C; Yeganova, Lana; Wilbur, W John

    2014-01-01

    BioC is a recently created XML format to share text data and annotations, and an accompanying input/output library to promote interoperability of data and tools for natural language processing of biomedical text. This article reports the use of BioC to address a common challenge in processing biomedical text information-that of frequent entity name abbreviation. We selected three different abbreviation definition identification modules, and used the publicly available BioC code to convert these independent modules into BioC-compatible components that interact seamlessly with BioC-formatted data, and other BioC-compatible modules. In addition, we consider four manually annotated corpora of abbreviations in biomedical text: the Ab3P corpus of 1250 PubMed abstracts, the BIOADI corpus of 1201 PubMed abstracts, the old MEDSTRACT corpus of 199 PubMed(®) citations and the Schwartz and Hearst corpus of 1000 PubMed abstracts. Annotations in these corpora have been re-evaluated by four annotators and their consistency and quality levels have been improved. We converted them to BioC-format and described the representation of the annotations. These corpora are used to measure the three abbreviation-finding algorithms and the results are given. The BioC-compatible modules, when compared with their original form, have no difference in their efficiency, running time or any other comparable aspects. They can be conveniently used as a common pre-processing step for larger multi-layered text-mining endeavors. Database URL: Code and data are available for download at the BioC site: http://bioc.sourceforge.net. Published by Oxford University Press 2014. This work is written by US Government employees and is in the public domain in the US.

  16. Safety Aspects of Bio-Based Nanomaterials.

    PubMed

    Catalán, Julia; Norppa, Hannu

    2017-12-01

    Moving towards a bio-based and circular economy implies a major focus on the responsible and sustainable utilization of bio-resources. The emergence of nanotechnology has opened multiple possibilities, not only in the existing industrial sectors, but also for completely novel applications of nanoscale bio-materials, the commercial exploitation of which has only begun during the last few years. Bio-based materials are often assumed not to be toxic. However, this pre-assumption is not necessarily true. Here, we provide a short overview on health and environmental aspects associated with bio-based nanomaterials, and on the relevant regulatory requirements. We also discuss testing strategies that may be used for screening purposes at pre-commercial stages. Although the tests presently used to reveal hazards are still evolving, regarding modifi-cations required for nanomaterials, their application is needed before the upscaling or commercialization of bio-based nanomaterials, to ensure the market potential of the nanomaterials is not delayed by uncertainties about safety issues.

  17. [Current status of bio-based materials industry in China].

    PubMed

    Diao, Xiaoqian; Weng, Yunxuan; Huang, Zhigang; Yang, Nan; Wang, Xiyuan; Zhang, Min; Jin, Yujuan

    2016-06-25

    In recent years, bio-based materials are becoming a new dominant industry leading the scientific and technological innovation, and economic development of the world. We reviewed the new development of bio-based materials industry in China, analyzed the entire market of bio-based materials products comprehensively, and also stated the industry status of bio-based chemicals, such as lactic acid, 1,3-propanediol, and succinic acid; biodegradable bio-based polymers, such as co-polyester of diacid and diol, polylactic acid, carbon dioxide based copolymer, polyhydroxyalknoates, polycaprolactone, and thermoplastic bio-based plastics; non-biodegradable bio-based polymers, such as bio-based polyamide, polytrimethylene terephthalate, bio-based polyurethane, and bio-based fibers.

  18. Bio-Oil Separation and Stabilization by Near-Critical Propane Fractionation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ginosar, Daniel M.; Petkovic, Lucia M.; Agblevor, Foster A.

    . Extraction of catalytic fast pyrolysis oil with near critical propane produced an oil extract that was physically and chemically different from and more stable than the original oil. The propane extract displayed lower viscosity and lower average molecular weight. The species present in the propane extract were likely the less polar that would be expected from using a non-polar solvent (propane). Carbonyl containing species in the extract were likely ketones and esters. The raffinate contained a higher amnount of OH bonded species along with the more polar more polar acids, amides, and alcohols. The higher concentration of nitrogen in the raffinate may confirm the presence of amides. Viscosity of the propane extract increased only half as much as that of the CFP bio-oil. Further, In situ NMR aging studies showed that the propane extract was more stable than the raw oil. In conclusion, propane extraction is a promising method to decrease the nitrogen content of bio-oils and to improve the stability of bio-oils obtained by the catalytic pyrolysis of algae based biomass.« less

  19. Optimization of bio-diesel production from soybean and wastes of cooked oil: combining dielectric microwave irradiation and a SrO catalyst.

    PubMed

    Koberg, Miri; Abu-Much, Riam; Gedanken, Aharon

    2011-01-01

    This work offers an optimized method in the transesterification of pristine (soybean) oil and cooked oil to bio-diesel, based on microwave dielectric irradiation as a driving force for the transesterification reaction and SrO as a catalyst. This combination has demonstrated excellent catalytic activity and stability. The transesterification was carried out with and without stirring. According to 1H NMR spectroscopy and TLC results, this combination accelerates the reaction (to less than 60 s), maintaining a very high conversion (99%) and high efficiency. The catalytic activity of SrO under atmospheric pressure in the presence of air and under the argon atmosphere is demonstrated. The optimum conversion of cooked oil (99.8%) is achieved under MW irradiation of 1100 W output with magnetic stirring after only 10 s. The optimum method decreases the cost of bio-diesel production and has the potential for industrial application in the transesterification of cooked oil to bio-diesel. Copyright © 2010 Elsevier Ltd. All rights reserved.

  20. Functional tooth restoration by next-generation bio-hybrid implant as a bio-hybrid artificial organ replacement therapy

    PubMed Central

    Oshima, Masamitsu; Inoue, Kaoru; Nakajima, Kei; Tachikawa, Tetsuhiko; Yamazaki, Hiromichi; Isobe, Tomohide; Sugawara, Ayaka; Ogawa, Miho; Tanaka, Chie; Saito, Masahiro; Kasugai, Shohei; Takano-Yamamoto, Teruko; Inoue, Takashi; Tezuka, Katsunari; Kuboki, Takuo; Yamaguchi, Akira; Tsuji, Takashi

    2014-01-01

    Bio-hybrid artificial organs are an attractive concept to restore organ function through precise biological cooperation with surrounding tissues in vivo. However, in bio-hybrid artificial organs, an artificial organ with fibrous connective tissues, including muscles, tendons and ligaments, has not been developed. Here, we have enveloped with embryonic dental follicle tissue around a HA-coated dental implant, and transplanted into the lower first molar region of a murine tooth-loss model. We successfully developed a novel fibrous connected tooth implant using a HA-coated dental implant and dental follicle stem cells as a bio-hybrid organ. This bio-hybrid implant restored physiological functions, including bone remodelling, regeneration of severe bone-defect and responsiveness to noxious stimuli, through regeneration with periodontal tissues, such as periodontal ligament and cementum. Thus, this study represents the potential for a next-generation bio-hybrid implant for tooth loss as a future bio-hybrid artificial organ replacement therapy. PMID:25116435

  1. Bio-objects and the media: the role of communication in bio-objectification processes.

    PubMed

    Maeseele, Pieter; Allgaier, Joachim; Martinelli, Lucia

    2013-06-01

    The representation of biological innovations in and through communication and media practices is vital for understanding the nature of "bio-objects" and the process we call "bio-objectification." This paper discusses two ideal-typical analytical approaches based on different underlying communication models, ie, the traditional (science- and media-centered) and media sociological (a multi-layered process involving various social actors in defining the meanings of scientific and technological developments) approach. In this analysis, the latter is not only found to be the most promising approach for understanding the circulation, (re)production, and (re)configuration of meanings of bio-objects, but also to interpret the relationship between media and science. On the basis of a few selected examples, this paper highlights how media function as a primary arena for the (re)production and (re)configuration of scientific and biomedical information with regards to bio-objects in the public sphere in general, and toward decision-makers, interest groups, and the public in specific.

  2. Bio-objects and the media: the role of communication in bio-objectification processes

    PubMed Central

    Maeseele, Pieter; Allgaier, Joachim; Martinelli, Lucia

    2013-01-01

    The representation of biological innovations in and through communication and media practices is vital for understanding the nature of “bio-objects” and the process we call “bio-objectification.” This paper discusses two ideal-typical analytical approaches based on different underlying communication models, ie, the traditional (science- and media-centered) and media sociological (a multi-layered process involving various social actors in defining the meanings of scientific and technological developments) approach. In this analysis, the latter is not only found to be the most promising approach for understanding the circulation, (re)production, and (re)configuration of meanings of bio-objects, but also to interpret the relationship between media and science. On the basis of a few selected examples, this paper highlights how media function as a primary arena for the (re)production and (re)configuration of scientific and biomedical information with regards to bio-objects in the public sphere in general, and toward decision-makers, interest groups, and the public in specific. PMID:23771763

  3. Systematic modulation and enhancement of CO{sub 2} : N{sub 2} selectivity and water stability in an isoreticular series of bio-MOF-11 analogues

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Li, Tao; Chen, De-Li; Sullivan, Jeanne E.

    2013-02-01

    An isoreticular series of cobalt-adeninate bio-MOFs (bio-MOFs 11-14) is reported. The pores of bio-MOFs 11-14 are decorated with acetate, propionate, butyrate, and valerate, respectively. The nitrogen (N{sub 2}) and carbon dioxide (CO{sub 2}) adsorption properties of these materials are studied and compared. The isosteric heats of adsorption for CO{sub 2} are calculated, and the CO{sub 2}:N{sub 2} selectivities for each material are 10 determined. As the lengths of the aliphatic chains decorating the pores in bio-MOFs 11-14 increase, the BET surface areas decrease from 1148 m{sup 2}/g to 17 m{sup 2}/g while the CO{sub 2}:N{sub 2} selectivities predicted from idealmore » adsorbed solution theory at 1 bar and 273 K for a 10:90 CO{sub 2}:N{sub 2} mixture range from 73:1 for bio-MOF-11 to 123:1 for bio-MOF-12 and finally to 107:1 for bio-MOF-13. At 298 K, the selectivities are 43:1 for bio-MOF-11, 52:1 for bio-MOF-12, and 40:1 for bio-MOF-13. Additionally, it is shown that 15 bio-MOF-14 exhibits a unique molecular sieving property that allows it to adsorb CO{sub 2} but not N{sub 2} at 273 and 298 K. Finally, the water stability of bio-MOFs 11-14 increases with increasing aliphatic chain length. Bio-MOF-14 exhibits no loss of crystallinity or porosity after soaking in water for one month.« less

  4. Valorization of algal waste via pyrolysis in a fixed-bed reactor: Production and characterization of bio-oil and bio-char.

    PubMed

    Aboulkas, A; Hammani, H; El Achaby, M; Bilal, E; Barakat, A; El Harfi, K

    2017-11-01

    The aim of the present work is to develop processes for the production of bio-oil and bio-char from algae waste using the pyrolysis at controlled conditions. The pyrolysis was carried out at different temperatures 400-600°C and different heating rates 5-50°C/min. The algal waste, bio-oil and bio-char were successfully characterized using Elemental analysis, Chemical composition, TGA, FTIR, 1 H NMR, GC-MS and SEM. At a temperature of 500°C and a heating rate of 10°C/min, the maximum yield of bio-oil and bio-char was found to be 24.10 and 44.01wt%, respectively, which was found to be strongly influenced by the temperature variation, and weakly affected by the heating rate variation. Results show that the bio-oil cannot be used as bio-fuel, but can be used as a source of value-added chemicals. On the other hand, the bio-char is a promising candidate for solid fuel applications and for the production of carbon materials. Copyright © 2017 Elsevier Ltd. All rights reserved.

  5. A Response to "BIO 2010: Transforming Undergraduate Education for Future Research Biologists," from the Perspective of the Biochemistry and Molecular Biology Major Program at Kenyon College

    ERIC Educational Resources Information Center

    Slonczewski, Joan L.; Marusak, Rosemary

    2004-01-01

    The National Research Council completed a major study of undergraduate biology education, "BIO 2010-Transforming Undergraduate Education For Future Research Biologists (BIO 2010)," funded by the Howard Hughes Medical Institute and the National Institutes of Health. The "BIO 2010" report recommends that biology pedagogy should use an…

  6. BioDry: An Inexpensive, Low-Power Method to Preserve Aquatic Microbial Biomass at Room Temperature.

    PubMed

    Tuorto, Steven J; Brown, Chris M; Bidle, Kay D; McGuinness, Lora R; Kerkhof, Lee J

    2015-01-01

    This report describes BioDry (patent pending), a method for reliably preserving the biomolecules associated with aquatic microbial biomass samples, without the need of hazardous materials (e.g. liquid nitrogen, preservatives, etc.), freezing, or bulky storage/sampling equipment. Gel electrophoresis analysis of nucleic acid extracts from samples treated in the lab with the BioDry method indicated that molecular integrity was protected in samples stored at room temperature for up to 30 days. Analysis of 16S/18S rRNA genes for presence/absence and relative abundance of microorganisms using both 454-pyrosequencing and TRFLP profiling revealed statistically indistinguishable communities from control samples that were frozen in liquid nitrogen immediately after collection. Seawater and river water biomass samples collected with a portable BioDry "field unit", constructed from off-the-shelf materials and a battery-operated pumping system, also displayed high levels of community rRNA preservation, despite a slight decrease in nucleic acid recovery over the course of storage for 30 days. Functional mRNA and protein pools from the field samples were also effectively conserved with BioDry, as assessed by respective RT-PCR amplification and western blot of ribulose-1-5-bisphosphate carboxylase/oxygenase. Collectively, these results demonstrate that BioDry can adequately preserve a suite of biomolecules from aquatic biomass at ambient temperatures for up to a month, giving it great potential for high resolution sampling in remote locations or on autonomous platforms where space and power are limited.

  7. BioDry: An Inexpensive, Low-Power Method to Preserve Aquatic Microbial Biomass at Room Temperature

    PubMed Central

    Tuorto, Steven J.; Brown, Chris M.; Bidle, Kay D.; McGuinness, Lora R.; Kerkhof, Lee J.

    2015-01-01

    This report describes BioDry (patent pending), a method for reliably preserving the biomolecules associated with aquatic microbial biomass samples, without the need of hazardous materials (e.g. liquid nitrogen, preservatives, etc.), freezing, or bulky storage/sampling equipment. Gel electrophoresis analysis of nucleic acid extracts from samples treated in the lab with the BioDry method indicated that molecular integrity was protected in samples stored at room temperature for up to 30 days. Analysis of 16S/18S rRNA genes for presence/absence and relative abundance of microorganisms using both 454-pyrosequencing and TRFLP profiling revealed statistically indistinguishable communities from control samples that were frozen in liquid nitrogen immediately after collection. Seawater and river water biomass samples collected with a portable BioDry “field unit", constructed from off-the-shelf materials and a battery-operated pumping system, also displayed high levels of community rRNA preservation, despite a slight decrease in nucleic acid recovery over the course of storage for 30 days. Functional mRNA and protein pools from the field samples were also effectively conserved with BioDry, as assessed by respective RT-PCR amplification and western blot of ribulose-1-5-bisphosphate carboxylase/oxygenase. Collectively, these results demonstrate that BioDry can adequately preserve a suite of biomolecules from aquatic biomass at ambient temperatures for up to a month, giving it great potential for high resolution sampling in remote locations or on autonomous platforms where space and power are limited. PMID:26710122

  8. Bio-Organic Reaction Animations (BioORA): Student Performance, Student Perceptions, and Instructor Feedback

    ERIC Educational Resources Information Center

    Gunersel, Adalet Baris; Fleming, Steven

    2014-01-01

    Research shows that computer animations are especially helpful in fields such as chemistry and in this mixed-methods study, we investigate the educational effectiveness of Bio-Organic Reaction Animations (BioORA), a 3-D software, in four undergraduate biochemistry classes at different universities. Statistically significant findings indicate that…

  9. Evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics

    DOE PAGES

    Perriot, Romain; Uberuaga, Blas P.; Zamora, Richard J.; ...

    2017-09-20

    Diffusion in complex oxides is critical to ionic transport, radiation damage evolution, sintering, and aging. In complex oxides such as pyrochlores, anionic diffusion is dramatically affected by cation disorder. However, little is known about how disorder influences cation transport. Here, we report results from classical and accelerated molecular dynamics simulations of vacancy-mediated cation diffusion in Gd 2Ti 2O 7 pyrochlore, on the microsecond timescale. We find that diffusion is slow at low levels of disorder, while higher disorder allows for fast diffusion, which is then accompanied by antisite annihilation and reordering, and thus a slowing of cation transport. Cation diffusivitymore » is therefore not constant, but decreases as the material reorders. We also show that fast cation diffusion is triggered by the formation of a percolation network of antisites. This is in contrast with observations from other complex oxides and disordered media models, suggesting a fundamentally different relation between disorder and mass transport.« less

  10. Study on demetalization of sewage sludge by sequential extraction before liquefaction for the production of cleaner bio-oil and bio-char.

    PubMed

    Leng, Lijian; Yuan, Xingzhong; Shao, Jianguang; Huang, Huajun; Wang, Hou; Li, Hui; Chen, Xiaohong; Zeng, Guangming

    2016-01-01

    Demetalization of sewage sludge (SS) by sequential extraction before liquefaction was implemented to produce cleaner bio-char and bio-oil. Demetalization steps 1 and 2 did not cause much organic matter loss on SS, and thus the bio-oil and bio-char yields and the compositions of bio-oils were also not affected significantly. However, the demetalization procedures resulted in the production of cleaner bio-chars and bio-oils. The total concentrations and the acid soluble/exchangeable fraction (F1 fraction, the most toxic heavy metal fraction) of heavy metals (Cu, Cr, Pb, Zn, and Cd) in these products were significantly reduced and the environmental risks of these products were also relived considerably compared with those produced from raw SS, respectively. Additionally, these bio-oils had less heavy fractions. Demetalization processes with removal of F1 and F2 fractions of heavy metals would benefit the production of cleaner bio-char and bio-oil by liquefaction of heavy metal abundant biomass like SS. Copyright © 2015 Elsevier Ltd. All rights reserved.

  11. Bio-functionalization of biomedical metals.

    PubMed

    Xiao, M; Chen, Y M; Biao, M N; Zhang, X D; Yang, B C

    2017-01-01

    Bio-functionalization means to endow biomaterials with bio-functions so as to make the materials or devices more suitable for biomedical applications. Traditionally, because of the excellent mechanical properties, the biomedical metals have been widely used in clinic. However, the utilized functions are basically supporting or fixation especially for the implantable devices. Nowadays, some new functions, including bioactivity, anti-tumor, anti-microbial, and so on, are introduced to biomedical metals. To realize those bio-functions on the metallic biomedical materials, surface modification is the most commonly used method. Surface modification, including physical and chemical methods, is an effective way to alter the surface morphology and composition of biomaterials. It can endow the biomedical metals with new surface properties while still retain the good mechanical properties of the bulk material. Having analyzed the ways of realizing the bio-functionalization, this article briefly summarized the bio-functionalization concepts of six hot spots in this field. They are bioactivity, bony tissue inducing, anti-microbial, anti-tumor, anticoagulation, and drug loading functions. Copyright © 2016. Published by Elsevier B.V.

  12. Retrofitting hetrotrophically cultivated algae biomass as pyrolytic feedstock for biogas, bio-char and bio-oil production encompassing biorefinery.

    PubMed

    Sarkar, Omprakash; Agarwal, Manu; Naresh Kumar, A; Venkata Mohan, S

    2015-02-01

    Algal biomass grown hetrotrophically in domestic wastewater was evaluated as pyrolytic feedstock for harnessing biogas, bio-oil and bio-char. Freshly harvested microalgae (MA) and lipid extracted microalgae (LEMA) were pyrolysed in packed bed reactor in the presence and absence of sand as additive. MA (without sand additive) depicted higher biogas (420 ml/g; 800 °C; 3 h) and bio-oil (0.70 ml/g; 500 °C; 3 h). Sand addition enhanced biogas production (210 ml/g; 600 °C; 2 h) in LEMA operation. The composition of bio-gas and bio-oil was found to depend on the nature of feedstock as well as the process conditions viz., pyrolytic-temperature, retention time and presence of additive. Sand additive improved the H2 composition while pyrolytic temperature increment caused a decline in CO2 fraction. Bio-char productivity increased with increasing temperature specifically with LEMA. Integration of thermo-chemical process with microalgae cultivation showed to yield multiple resources and accounts for environmental sustainability in the bio-refinery framework. Copyright © 2014 Elsevier Ltd. All rights reserved.

  13. [Bio-Resources and Database for Preemptive Medicine.

    PubMed

    Saito, Kuniaki

    2016-05-01

    Establishing a primary defense for the improvement of individual quality of life by epidemiology and various clinical studies applying bio-resources/database analysis is very important. Furthermore, recent studies on understanding the epigenetic regulatory mechanisms of developmental origins of health and diseases are attracting increasing interest. Therefore, the storing of not only bio-fluid (i.e., blood, urine) but also certain tissues (i.e., placenta, cord) is very important for research. The Resource Center for Health Science (RECHS) and Bio-databases Institute of Reproductive and Developmental Medicine (BIRD) have estab- lished Bio-bank and initiated a project based on the development and utilization of bio-resources/database, comprising personal health records (PHR), such as health/medical records including individual records of daily diet and exercise, physically consolidated with bio-resources, taken from the same individuals. These Bio-Resources/Database projects are very important for the establishment of preemptive medicine and un- derstanding the mechanisms of the developmental origins of health and diseases.

  14. Bios-3: Siberian experiments in bioregenerative life support

    NASA Technical Reports Server (NTRS)

    Salisbury, F. B.; Gitelson, J. I.; Lisovsky, G. M.

    1997-01-01

    The Russian experience with the bioregenerative life support system Bios-3 at Krasnoyarsk, Siberia, is reviewed. A brief review of other bioregenerative systems examines Biosphere 2 in Oracle, Arizona, and the Bios-1 and Bios-2 systems that preceded Bios-3. Physical details of the Bios-3 facility are provided. The use of Chlorella and higher plants for gas exchange is examined. Long-term studies of human habitation are discussed. Other topics include microflora in Bios-3, the theory of closed systems, and problems for the future.

  15. Bio-oil and bio-char from low temperature pyrolysis of spent grains using activated alumina.

    PubMed

    Sanna, Aimaro; Li, Sujing; Linforth, Rob; Smart, Katherine A; Andrésen, John M

    2011-11-01

    The pyrolysis of wheat and barley spent grains resulting from bio-ethanol and beer production respectively was investigated at temperatures between 460 and 540 °C using an activated alumina bed. The results showed that the bio-oil yield and quality depend principally on the applied temperature where pyrolysis at 460 °C leaves a bio-oil with lower nitrogen content in comparison with the original spent grains and low oxygen content. The viscosity profile of the spent grains indicated that activated alumina could promote liquefaction and prevent charring of the structure between 400 and 460 °C. The biochar contains about 10-12% of original carbon and 13-20% of starting nitrogen resulting very attractive as a soil amendment and for carbon sequestration. Overall, value can be added to the spent grains opening a new market in bio-fuel production without the needs of external energy. The bio-oil from spent grains could meet about 9% of the renewable obligation in the UK. Copyright © 2011 Elsevier Ltd. All rights reserved.

  16. Computing biological functions using BioΨ, a formal description of biological processes based on elementary bricks of actions

    PubMed Central

    Pérès, Sabine; Felicori, Liza; Rialle, Stéphanie; Jobard, Elodie; Molina, Franck

    2010-01-01

    Motivation: In the available databases, biological processes are described from molecular and cellular points of view, but these descriptions are represented with text annotations that make it difficult to handle them for computation. Consequently, there is an obvious need for formal descriptions of biological processes. Results: We present a formalism that uses the BioΨ concepts to model biological processes from molecular details to networks. This computational approach, based on elementary bricks of actions, allows us to calculate on biological functions (e.g. process comparison, mapping structure–function relationships, etc.). We illustrate its application with two examples: the functional comparison of proteases and the functional description of the glycolysis network. This computational approach is compatible with detailed biological knowledge and can be applied to different kinds of systems of simulation. Availability: www.sysdiag.cnrs.fr/publications/supplementary-materials/BioPsi_Manager/ Contact: sabine.peres@sysdiag.cnrs.fr; franck.molina@sysdiag.cnrs.fr Supplementary information: Supplementary data are available at Bioinformatics online. PMID:20448138

  17. Non-contact multi-frequency magnetic induction spectroscopy system for industrial-scale bio-impedance measurement

    NASA Astrophysics Data System (ADS)

    O'Toole, M. D.; Marsh, L. A.; Davidson, J. L.; Tan, Y. M.; Armitage, D. W.; Peyton, A. J.

    2015-03-01

    Biological tissues have a complex impedance, or bio-impedance, profile which changes with respect to frequency. This is caused by dispersion mechanisms which govern how the electromagnetic field interacts with the tissue at the cellular and molecular level. Measuring the bio-impedance spectra of a biological sample can potentially provide insight into the sample’s properties and its cellular structure. This has obvious applications in the medical, pharmaceutical and food-based industrial domains. However, measuring the bio-impedance spectra non-destructively and in a way which is practical at an industrial scale presents substantial challenges. The low conductivity of the sample requires a highly sensitive instrument, while the demands of industrial-scale operation require a fast high-throughput sensor of rugged design. In this paper, we describe a multi-frequency magnetic induction spectroscopy (MIS) system suitable for industrial-scale, non-contact, spectroscopic bio-impedance measurement over a bandwidth of 156 kHz-2.5 MHz. The system sensitivity and performance are investigated using calibration and known reference samples. It is shown to yield rapid and consistently sensitive results with good long-term stability. The system is then used to obtain conductivity spectra of a number of biological test samples, including yeast suspensions of varying concentration and a range of agricultural produce, such as apples, pears, nectarines, kiwis, potatoes, oranges and tomatoes.

  18. Accelerated removal of antibody-coated red blood cells from the circulation is accurately tracked by a biotin label

    PubMed Central

    Mock, Donald M.; Lankford, Gary L.; Matthews, Nell I.; Burmeister, Leon F.; Kahn, Daniel; Widness, John A.; Strauss, Ronald G.

    2013-01-01

    BACKGROUND Safe, accurate methods to reliably measure circulating red blood cell (RBC) kinetics are critical tools to investigate pathophysiology and therapy of anemia, including hemolytic anemias. This study documents the ability of a method using biotin-labeled RBCs (BioRBCs) to measure RBC survival (RCS) shortened by coating with a highly purified monomeric immunoglobulin G antibody to D antigen. STUDY DESIGN AND METHODS Autologous RBCs from 10 healthy D+ subjects were labeled with either biotin or 51Cr (reference method), coated (opsonized) either lightly (n = 4) or heavily (n = 6) with anti-D, and transfused. RCS was determined for BioRBCs and for 51Cr independently as assessed by three variables: 1) posttransfusion recovery at 24 hours (PTR24) for short-term RCS; 2) time to 50% decrease of the label (T50), and 3) mean potential life span (MPL) for long-term RCS. RESULTS BioRBCs tracked both normal and shortened RCS accurately relative to 51Cr. For lightly coated RBCs, mean PTR24, T50, and MPL results were not different between BioRBCs and 51Cr. For heavily coated RBCs, both short-term and long-term RCS were shortened by approximately 17 and 50%, respectively. Mean PTR24 by BioRBCs (84 ± 18%) was not different from 51Cr (81 ± 10%); mean T50 by BioRBCs (23 ± 17 days) was not different from 51Cr (22 ± 18 days). CONCLUSION RCS shortened by coating with anti-D can be accurately measured by BioRBCs. We speculate that BioRBCs will be useful for studying RCS in conditions involving accelerated removal of RBCs including allo- and autoimmune hemolytic anemias. PMID:22023312

  19. Accelerating Precision Drug Development and Drug Repurposing by Leveraging Human Genetics

    PubMed Central

    Shirey-Rice, Jana K.; Lavieri, Robert R.; Jerome, Rebecca N.; Zaleski, Nicole M.; Aronoff, David M.; Bastarache, Lisa; Niu, Xinnan; Holroyd, Kenneth J.; Roden, Dan M.; Skaar, Eric P.; Niswender, Colleen M.; Marnett, Lawrence J.; Lindsley, Craig W.; Ekstrom, Leeland B.; Bentley, Alan R.; Bernard, Gordon R.; Hong, Charles C.; Denny, Joshua C.

    2017-01-01

    Abstract The potential impact of using human genetic data linked to longitudinal electronic medical records on drug development is extraordinary; however, the practical application of these data necessitates some organizational innovations. Vanderbilt has created resources such as an easily queried database of >2.6 million de-identified electronic health records linked to BioVU, which is a DNA biobank with more than 230,000 unique samples. To ensure these data are used to maximally benefit and accelerate both de novo drug discovery and drug repurposing efforts, we created the Accelerating Drug Development and Repurposing Incubator, a multidisciplinary think tank of experts in various therapeutic areas within both basic and clinical science as well as experts in legal, business, and other operational domains. The Incubator supports a diverse pipeline of drug indication finding projects, leveraging the natural experiment of human genetics. PMID:28379727

  20. Foreword to 'Multiscale structural biology: biophysical principles and mechanisms underlying the action of bio-nanomachines', a special issue in Honour of Fumio Arisaka's 70th birthday.

    PubMed

    Hall, Damien; Takagi, Junichi; Nakamura, Haruki

    2018-04-01

    This issue of Biophysical Reviews, titled 'Multiscale structural biology: biophysical principles and mechanisms underlying the action of bio-nanomachines', is a collection of articles dedicated in honour of Professor Fumio Arisaka's 70th birthday. Initially, working in the fields of haemocyanin and actin filament assembly, Fumio went on to publish important work on the elucidation of structural and functional aspects of T4 phage biology. As his career has transitioned levels of complexity from proteins (hemocyanin) to large protein complexes (actin) to even more massive bio-nanomachinery (phage), it is fitting that the subject of this special issue is similarly reflective of his multiscale approach to structural biology. This festschrift contains articles spanning biophysical structure and function from the bio-molecular through to the bio-nanomachine level.

  1. [Preface for special issue on bio-based materials (2016)].

    PubMed

    Weng, Yunxuan

    2016-06-25

    Bio-based materials are new materials or chemicals with renewable biomass as raw materials such as grain, legume, straw, bamboo and wood powder. This class of materials includes bio-based polymer, biobased fiber, glycotechnology products, biobased rubber and plastics produced by biomass thermoplastic processing and basic biobased chemicals, for instance, bio-alcohols, organic acids, alkanes, and alkenes, obtained by bio-synthesis, bio-processing and bio-refinery. Owing to its environmental friendly and resource conservation, bio-based materials are becoming a new dominant industry taking the lead in the world scientific and technological innovation and economic development. An overview of bio-based materials development is reported in this special issue, and the industrial status and research progress of the following aspects, including biobased fiber, polyhydroxyalkanoates, biodegradable mulching film, bio-based polyamide, protein based biomedical materials, bio-based polyurethane, and modification and processing of poly(lactic acid), are introduced.

  2. BioSearch: a semantic search engine for Bio2RDF

    PubMed Central

    Qiu, Honglei; Huang, Jiacheng

    2017-01-01

    Abstract Biomedical data are growing at an incredible pace and require substantial expertise to organize data in a manner that makes them easily findable, accessible, interoperable and reusable. Massive effort has been devoted to using Semantic Web standards and technologies to create a network of Linked Data for the life sciences, among others. However, while these data are accessible through programmatic means, effective user interfaces for non-experts to SPARQL endpoints are few and far between. Contributing to user frustrations is that data are not necessarily described using common vocabularies, thereby making it difficult to aggregate results, especially when distributed across multiple SPARQL endpoints. We propose BioSearch — a semantic search engine that uses ontologies to enhance federated query construction and organize search results. BioSearch also features a simplified query interface that allows users to optionally filter their keywords according to classes, properties and datasets. User evaluation demonstrated that BioSearch is more effective and usable than two state of the art search and browsing solutions. Database URL: http://ws.nju.edu.cn/biosearch/ PMID:29220451

  3. MOLECULAR INTERACTION POTENTIALS FOR THE DEVELOPMENT OF STRUCTURE-ACTIVITY RELATIONSHIPS

    EPA Science Inventory

    Abstract
    One reasonable approach to the analysis of the relationships between molecular structure and toxic activity is through the investigation of the forces and intermolecular interactions responsible for chemical toxicity. The interaction between the xenobiotic and the bio...

  4. Impact of bio-palladium nanoparticles (bio-Pd NPs) on the activity and structure of a marine microbial community.

    PubMed

    Nuzzo, Andrea; Hosseinkhani, Baharak; Boon, Nico; Zanaroli, Giulio; Fava, Fabio

    2017-01-01

    Biogenic palladium nanoparticles (bio-Pd NPs) represent a promising catalyst for organohalide remediation in water and sediments. However, the available information regarding their possible impact in case of release into the environment, particularly on the environmental microbiota, is limited. In this study the toxicity of bio-Pd NPs on the model marine bacterium V. fischeri was assessed. The impacts of different concentrations of bio-Pd NPs on the respiratory metabolisms (i.e. organohalide respiration, sulfate reduction and methanogenesis) and the structure of a PCB-dechlorinating microbial community enriched form a marine sediment were also investigated in microcosms mimicking the actual sampling site conditions. Bio-Pd NPs had no toxic effect on V. fischeri. In addition, they had no significant effects on PCB-dehalogenating activity, while showing a partial, dose-dependent inhibitory effect on sulfate reduction as well as on methanogenesis. No toxic effects by bio-Pd NPs could be also observed on the total bacterial community structure, as its biodiversity was increased compared to the not exposed community. In addition, resilience of the microbial community to bio-Pd NPs exposure was observed, being the final community organization (Gini coefficient) of samples exposed to bio-Pd NPs similar to that of the not exposed one. Considering all the factors evaluated, bio-Pd NPs could be deemed as non-toxic to the marine microbiota in the conditions tested. This is the first study in which the impact of bio-Pd NPs is extensively evaluated over a microbial community in relevant environmental conditions, providing important information for the assessment of their environmental safety. Copyright © 2016 Elsevier Ltd. All rights reserved.

  5. Dye@bio-MOF-1 Composite as a Dual-Emitting Platform for Enhanced Detection of a Wide Range of Explosive Molecules.

    PubMed

    Wang, Chen; Tian, Li; Zhu, Wei; Wang, Shiqiang; Wang, Peng; Liang, Yun; Zhang, Wanlin; Zhao, Hongwei; Li, Guangtao

    2017-06-14

    By incorporating a cationic dye within a metal-organic framework (MOF) through an ion-exchange process, a responsive dye@bio-MOF-1 composite has been synthesized, serving as a dual-emitting platform for enhanced detection of different kinds of nitro-explosives, especially nitroalkanes, nitramines, and nitrate esters. The dye@bio-MOF-1 composite was constructed with free amines on their well-defined cavities, which is essential for the capture of explosives into their confined nanospace. It was observed that the encapsulation of explosives into the constructed dye@bio-MOF-1 composite could dramatically alter the luminescent properties of the dyes as well as the MOF skeletons owing to the size exclusivity and confinement-induced effect. For nitroaromatics, the dye@bio-MOF-1 composite exhibits turn-off responses via fluorescence quenching. Unexpectedly, the composite shows unique turn-on responses for aliphatic nitro-organics via confinement-induced enhancement, demonstrating enhanced ability to detecting different kinds of explosives selectively in aqueous solution. Furthermore, the dye@bio-MOF-1 film was facilely fabricated, making the chemical sensing more convenient and easier to realize the discrimination of the targeted explosives. The dual tunable responses indicate that dye@bio-MOF-1 composites are favorable materials for molecular sensing. On the basis of the host-guest properties of the constructed dye@bio-MOF-1 composite, our work can be further extended to sensing specific analytes with remarkable turn-on sensing properties, in particular those difficult to recognize with conventional methods.

  6. Genomics, molecular imaging, bioinformatics, and bio-nano-info integration are synergistic components of translational medicine and personalized healthcare research.

    PubMed

    Yang, Jack Y; Yang, Mary Qu; Arabnia, Hamid R; Deng, Youping

    2008-09-16

    learning to recognize function in 4D), Dr. Mary Qu Yang (IEEE BIBM workshop keynote lecturer on new initiatives of detecting microscopic disease using machine learning and molecular biology, http://ieeexplore.ieee.org/servlet/opac?punumber=4425386) and Dr. Jack Y. Yang (IEEE BIBM workshop keynote lecturer on data mining and knowledge discovery in translational medicine) from the first IEEE Computer Society BioInformatics and BioMedicine (IEEE BIBM) international conference and workshops, November 2-4, 2007, Silicon Valley, California, USA.

  7. Genomics, molecular imaging, bioinformatics, and bio-nano-info integration are synergistic components of translational medicine and personalized healthcare research

    PubMed Central

    2008-01-01

    learning to recognize function in 4D), Dr. Mary Qu Yang (IEEE BIBM workshop keynote lecturer on new initiatives of detecting microscopic disease using machine learning and molecular biology, http://ieeexplore.ieee.org/servlet/opac?punumber=4425386) and Dr. Jack Y. Yang (IEEE BIBM workshop keynote lecturer on data mining and knowledge discovery in translational medicine) from the first IEEE Computer Society BioInformatics and BioMedicine (IEEE BIBM) international conference and workshops, November 2-4, 2007, Silicon Valley, California, USA. PMID:18831773

  8. Bio-Carbon Accounting for Bio-Oil Co-Processing: 14C and 13C/ 12C

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Mora, Claudia I.; Li, Zhenghua; Vance, Zachary

    This is a powerpoint presentation on bio-carbon accounting for bio-oil co-processing. Because of the overlapping range in the stable C isotope compositions of fossil oils and biooils from C3-type feedstocks, it is widely thought that stable isotopes are not useful to track renewable carbon during co-production. In contrast, our study demonstrates the utility of stable isotopes to: • capture a record of renewable carbon allocation between FCC products of co-processing • record changes in carbon apportionments due to changes in reactor or feed temperature Stable isotope trends as a function of percent bio-oil in the feed are more pronounced whenmore » the δ 13C of the bio-oil endmember differs greatly from the VGO (i.e., it has a C4 biomass source–corn stover, switch grass, Miscanthus, sugarcane– versus a C3 biomass source– pine, wheat, rice, potato), but trends on the latter case are significant for endmember differences of just a few permil. The correlation between measured 14C and δ 13C may be useful as an alternative to carbon accounting, but the relationship must first be established for different bio-oil sources.« less

  9. Composition and parameters of household bio-waste in four seasons.

    PubMed

    Hanc, Ales; Novak, Pavel; Dvorak, Milan; Habart, Jan; Svehla, Pavel

    2011-07-01

    Bio-waste makes up almost half portion of municipal solid waste. The characterization of household bio-waste is important in determining the most appropriate treatment method. The differences in composition and parameters of bio-waste derived from urban settlement (U-bio-waste) and family houses (F-bio-waste) during the four climate seasons are described in this paper. Twelve components and 20 parameters for bio-waste were evaluated. The composition of U-bio-waste was almost steady over those seasons, unlike F-bio-waste. U-bio-waste was comprised mainly (58.2%) of fruit and vegetable debris. F-bio-waste was primarily made up of seasonal garden components. The amount of variation among seasons in both type of bio-waste increased in sequence: basic parametersbio-waste were found out. Results of this research could be utilized to support another composition and parameters of bio-waste and be suitable for establishing bio-waste processing. Copyright © 2011 Elsevier Ltd. All rights reserved.

  10. Accelerated epigenetic aging in Down syndrome

    PubMed Central

    Horvath, Steve; Garagnani, Paolo; Bacalini, Maria Giulia; Pirazzini, Chiara; Salvioli, Stefano; Gentilini, Davide; Di Blasio, Anna Maria; Giuliani, Cristina; Tung, Spencer; Vinters, Harry V; Franceschi, Claudio

    2015-01-01

    Down Syndrome (DS) entails an increased risk of many chronic diseases that are typically associated with older age. The clinical manifestations of accelerated aging suggest that trisomy 21 increases the biological age of tissues, but molecular evidence for this hypothesis has been sparse. Here, we utilize a quantitative molecular marker of aging (known as the epigenetic clock) to demonstrate that trisomy 21 significantly increases the age of blood and brain tissue (on average by 6.6 years, P = 7.0 × 10−14). PMID:25678027

  11. Green bio-oil extraction for oil crops

    NASA Astrophysics Data System (ADS)

    Zainab, H.; Nurfatirah, N.; Norfaezah, A.; Othman, H.

    2016-06-01

    The move towards a green bio-oil extraction technique is highlighted in this paper. The commonly practised organic solvent oil extraction technique could be replaced with a modified microwave extraction. Jatropha seeds (Jatropha curcas) were used to extract bio-oil. Clean samples were heated in an oven at 110 ° C for 24 hours to remove moisture content and ground to obtain particle size smaller than 500μm. Extraction was carried out at different extraction times 15 min, 30 min, 45 min, 60 min and 120 min to determine oil yield. The biooil yield obtained from microwave assisted extraction system at 90 minutes was 36% while that from soxhlet extraction for 6 hours was 42%. Bio-oil extracted using the microwave assisted extraction (MAE) system could enhance yield of bio-oil compared to soxhlet extraction. The MAE extraction system is rapid using only water as solvent which is a nonhazardous, environment-friendly technique compared to soxhlet extraction (SE) method using hexane as solvent. Thus, this is a green technique of bio-oil extraction using only water as extractant. Bio-oil extraction from the pyrolysis of empty fruit bunch (EFB), a biomass waste from oil palm crop, was enhanced using a biocatalyst derived from seashell waste. Oil yield for non-catalytic extraction was 43.8% while addition of seashell based biocatalyst was 44.6%. Oil yield for non-catalytic extraction was 43.8% while with addition of seashell-based biocatalyst was 44.6%. The pH of bio-oil increased from 3.5 to 4.3. The viscosity of bio-oil obtained by catalytic means increased from 20.5 to 37.8 cP. A rapid and environment friendly extraction technique is preferable to enhance bio-oil yield. The microwave assisted approach is a green, rapid and environmental friendly extraction technique for the production of bio-oil bearing crops.

  12. BIO::Phylo-phyloinformatic analysis using perl.

    PubMed

    Vos, Rutger A; Caravas, Jason; Hartmann, Klaas; Jensen, Mark A; Miller, Chase

    2011-02-27

    Phyloinformatic analyses involve large amounts of data and metadata of complex structure. Collecting, processing, analyzing, visualizing and summarizing these data and metadata should be done in steps that can be automated and reproduced. This requires flexible, modular toolkits that can represent, manipulate and persist phylogenetic data and metadata as objects with programmable interfaces. This paper presents Bio::Phylo, a Perl5 toolkit for phyloinformatic analysis. It implements classes and methods that are compatible with the well-known BioPerl toolkit, but is independent from it (making it easy to install) and features a richer API and a data model that is better able to manage the complex relationships between different fundamental data and metadata objects in phylogenetics. It supports commonly used file formats for phylogenetic data including the novel NeXML standard, which allows rich annotations of phylogenetic data to be stored and shared. Bio::Phylo can interact with BioPerl, thereby giving access to the file formats that BioPerl supports. Many methods for data simulation, transformation and manipulation, the analysis of tree shape, and tree visualization are provided. Bio::Phylo is composed of 59 richly documented Perl5 modules. It has been deployed successfully on a variety of computer architectures (including various Linux distributions, Mac OS X versions, Windows, Cygwin and UNIX-like systems). It is available as open source (GPL) software from http://search.cpan.org/dist/Bio-Phylo.

  13. BIO::Phylo-phyloinformatic analysis using perl

    PubMed Central

    2011-01-01

    Background Phyloinformatic analyses involve large amounts of data and metadata of complex structure. Collecting, processing, analyzing, visualizing and summarizing these data and metadata should be done in steps that can be automated and reproduced. This requires flexible, modular toolkits that can represent, manipulate and persist phylogenetic data and metadata as objects with programmable interfaces. Results This paper presents Bio::Phylo, a Perl5 toolkit for phyloinformatic analysis. It implements classes and methods that are compatible with the well-known BioPerl toolkit, but is independent from it (making it easy to install) and features a richer API and a data model that is better able to manage the complex relationships between different fundamental data and metadata objects in phylogenetics. It supports commonly used file formats for phylogenetic data including the novel NeXML standard, which allows rich annotations of phylogenetic data to be stored and shared. Bio::Phylo can interact with BioPerl, thereby giving access to the file formats that BioPerl supports. Many methods for data simulation, transformation and manipulation, the analysis of tree shape, and tree visualization are provided. Conclusions Bio::Phylo is composed of 59 richly documented Perl5 modules. It has been deployed successfully on a variety of computer architectures (including various Linux distributions, Mac OS X versions, Windows, Cygwin and UNIX-like systems). It is available as open source (GPL) software from http://search.cpan.org/dist/Bio-Phylo PMID:21352572

  14. BioTextQuest(+): a knowledge integration platform for literature mining and concept discovery.

    PubMed

    Papanikolaou, Nikolas; Pavlopoulos, Georgios A; Pafilis, Evangelos; Theodosiou, Theodosios; Schneider, Reinhard; Satagopam, Venkata P; Ouzounis, Christos A; Eliopoulos, Aristides G; Promponas, Vasilis J; Iliopoulos, Ioannis

    2014-11-15

    The iterative process of finding relevant information in biomedical literature and performing bioinformatics analyses might result in an endless loop for an inexperienced user, considering the exponential growth of scientific corpora and the plethora of tools designed to mine PubMed(®) and related biological databases. Herein, we describe BioTextQuest(+), a web-based interactive knowledge exploration platform with significant advances to its predecessor (BioTextQuest), aiming to bridge processes such as bioentity recognition, functional annotation, document clustering and data integration towards literature mining and concept discovery. BioTextQuest(+) enables PubMed and OMIM querying, retrieval of abstracts related to a targeted request and optimal detection of genes, proteins, molecular functions, pathways and biological processes within the retrieved documents. The front-end interface facilitates the browsing of document clustering per subject, the analysis of term co-occurrence, the generation of tag clouds containing highly represented terms per cluster and at-a-glance popup windows with information about relevant genes and proteins. Moreover, to support experimental research, BioTextQuest(+) addresses integration of its primary functionality with biological repositories and software tools able to deliver further bioinformatics services. The Google-like interface extends beyond simple use by offering a range of advanced parameterization for expert users. We demonstrate the functionality of BioTextQuest(+) through several exemplary research scenarios including author disambiguation, functional term enrichment, knowledge acquisition and concept discovery linking major human diseases, such as obesity and ageing. The service is accessible at http://bioinformatics.med.uoc.gr/biotextquest. g.pavlopoulos@gmail.com or georgios.pavlopoulos@esat.kuleuven.be Supplementary data are available at Bioinformatics online. © The Author 2014. Published by Oxford University

  15. Bio-TDS: bioscience query tool discovery system.

    PubMed

    Gnimpieba, Etienne Z; VanDiermen, Menno S; Gustafson, Shayla M; Conn, Bill; Lushbough, Carol M

    2017-01-04

    Bioinformatics and computational biology play a critical role in bioscience and biomedical research. As researchers design their experimental projects, one major challenge is to find the most relevant bioinformatics toolkits that will lead to new knowledge discovery from their data. The Bio-TDS (Bioscience Query Tool Discovery Systems, http://biotds.org/) has been developed to assist researchers in retrieving the most applicable analytic tools by allowing them to formulate their questions as free text. The Bio-TDS is a flexible retrieval system that affords users from multiple bioscience domains (e.g. genomic, proteomic, bio-imaging) the ability to query over 12 000 analytic tool descriptions integrated from well-established, community repositories. One of the primary components of the Bio-TDS is the ontology and natural language processing workflow for annotation, curation, query processing, and evaluation. The Bio-TDS's scientific impact was evaluated using sample questions posed by researchers retrieved from Biostars, a site focusing on BIOLOGICAL DATA ANALYSIS: The Bio-TDS was compared to five similar bioscience analytic tool retrieval systems with the Bio-TDS outperforming the others in terms of relevance and completeness. The Bio-TDS offers researchers the capacity to associate their bioscience question with the most relevant computational toolsets required for the data analysis in their knowledge discovery process. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

  16. Sulfur-Tolerant Molybdenum Carbide Catalysts Enabling Low-Temperature Stabilization of Fast Pyrolysis Bio-oil

    DOE PAGES

    Li, Zhenglong; Choi, Jae-Soon; Wang, Huamin; ...

    2017-08-18

    Low-temperature hydrogenation of carbonyl fractions can greatly improve the thermal stability of fast pyrolysis bio-oil which is crucial to achieve long-term operation of high-temperature upgrading reactors. The current state of the art, precious metals such as ruthenium, although highly effective in carbonyl hydrogenation, rapidly loses performance due to sulfur sensitivity. The present work showed that molybdenum carbides were active and sulfur-tolerant in low-temperature conversion carbonyl compounds. Furthermore, due to surface bifunctionality (presence of both metallic and acid sites), carbides catalyzed both C=O bond hydrogenation and C-C coupling reactions retaining most of carbon atoms in liquid products as more stable andmore » higher molecular weight oligomeric compounds while consuming less hydrogen than ruthenium. The carbides proved to be resistant to other deactivation mechanisms including hydrothermal aging, oxidation, coking and leaching. These properties enabled carbides to achieve and maintain good catalytic performance in both aqueous-phase furfural conversion and real bio-oil stabilization with sulfur present. This finding strongly suggests that molybdenum carbides can provide a catalyst solution necessary for the development of commercially viable bio-oil stabilization technology.« less

  17. Sulfur-Tolerant Molybdenum Carbide Catalysts Enabling Low-Temperature Stabilization of Fast Pyrolysis Bio-oil

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Li, Zhenglong; Choi, Jae-Soon; Wang, Huamin

    Low-temperature hydrogenation of carbonyl fractions can greatly improve the thermal stability of fast pyrolysis bio-oil which is crucial to achieve long-term operation of high-temperature upgrading reactors. The current state of the art, precious metals such as ruthenium, although highly effective in carbonyl hydrogenation, rapidly loses performance due to sulfur sensitivity. The present work showed that molybdenum carbides were active and sulfur-tolerant in low-temperature conversion carbonyl compounds. Furthermore, due to surface bifunctionality (presence of both metallic and acid sites), carbides catalyzed both C=O bond hydrogenation and C-C coupling reactions retaining most of carbon atoms in liquid products as more stable andmore » higher molecular weight oligomeric compounds while consuming less hydrogen than ruthenium. The carbides proved to be resistant to other deactivation mechanisms including hydrothermal aging, oxidation, coking and leaching. These properties enabled carbides to achieve and maintain good catalytic performance in both aqueous-phase furfural conversion and real bio-oil stabilization with sulfur present. This finding strongly suggests that molybdenum carbides can provide a catalyst solution necessary for the development of commercially viable bio-oil stabilization technology.« less

  18. The Problem of Bio-Concepts: Biopolitics, Bio-Economy and the Political Economy of Nothing

    ERIC Educational Resources Information Center

    Birch, Kean

    2017-01-01

    Scholars in science and technology studies--and no doubt other fields--have increasingly drawn on Michel Foucault's concept of biopolitics to theorize a variety of new "bio-concepts." While there might be some theoretical value in such exercises, many of these bio-concepts have simply replaced more rigorous--and therefore…

  19. Molecular Imprinting Technology in Quartz Crystal Microbalance (QCM) Sensors.

    PubMed

    Emir Diltemiz, Sibel; Keçili, Rüstem; Ersöz, Arzu; Say, Rıdvan

    2017-02-24

    Molecularly imprinted polymers (MIPs) as artificial antibodies have received considerable scientific attention in the past years in the field of (bio)sensors since they have unique features that distinguish them from natural antibodies such as robustness, multiple binding sites, low cost, facile preparation and high stability under extreme operation conditions (higher pH and temperature values, etc.). On the other hand, the Quartz Crystal Microbalance (QCM) is an analytical tool based on the measurement of small mass changes on the sensor surface. QCM sensors are practical and convenient monitoring tools because of their specificity, sensitivity, high accuracy, stability and reproducibility. QCM devices are highly suitable for converting the recognition process achieved using MIP-based memories into a sensor signal. Therefore, the combination of a QCM and MIPs as synthetic receptors enhances the sensitivity through MIP process-based multiplexed binding sites using size, 3D-shape and chemical function having molecular memories of the prepared sensor system toward the target compound to be detected. This review aims to highlight and summarize the recent progress and studies in the field of (bio)sensor systems based on QCMs combined with molecular imprinting technology.

  20. Molecular Imprinting Technology in Quartz Crystal Microbalance (QCM) Sensors

    PubMed Central

    Emir Diltemiz, Sibel; Keçili, Rüstem; Ersöz, Arzu; Say, Rıdvan

    2017-01-01

    Molecularly imprinted polymers (MIPs) as artificial antibodies have received considerable scientific attention in the past years in the field of (bio)sensors since they have unique features that distinguish them from natural antibodies such as robustness, multiple binding sites, low cost, facile preparation and high stability under extreme operation conditions (higher pH and temperature values, etc.). On the other hand, the Quartz Crystal Microbalance (QCM) is an analytical tool based on the measurement of small mass changes on the sensor surface. QCM sensors are practical and convenient monitoring tools because of their specificity, sensitivity, high accuracy, stability and reproducibility. QCM devices are highly suitable for converting the recognition process achieved using MIP-based memories into a sensor signal. Therefore, the combination of a QCM and MIPs as synthetic receptors enhances the sensitivity through MIP process-based multiplexed binding sites using size, 3D-shape and chemical function having molecular memories of the prepared sensor system toward the target compound to be detected. This review aims to highlight and summarize the recent progress and studies in the field of (bio)sensor systems based on QCMs combined with molecular imprinting technology. PMID:28245588

  1. 3D Bio-Printing Review

    NASA Astrophysics Data System (ADS)

    Du, Xianbin

    2018-01-01

    Ultimate goal of tissue engineering is to replace pathological or necrotic body tissue or organ by artificial tissue or organ and tissue engineering is a very promising research field. 3D bio-printing is a kind of emerging technologies and a branch of tissue engineering. It has made significant progress in the past decade. 3D bio-printing can realize tissue and organ construction in vitro and has wide application in basic research and pharmacy. This paper is to make an analysis and review on 3D bio-printing from the perspectives of bioink, printing technology and technology application.

  2. Bio-SimVerb and Bio-SimLex: wide-coverage evaluation sets of word similarity in biomedicine.

    PubMed

    Chiu, Billy; Pyysalo, Sampo; Vulić, Ivan; Korhonen, Anna

    2018-02-05

    Word representations support a variety of Natural Language Processing (NLP) tasks. The quality of these representations is typically assessed by comparing the distances in the induced vector spaces against human similarity judgements. Whereas comprehensive evaluation resources have recently been developed for the general domain, similar resources for biomedicine currently suffer from the lack of coverage, both in terms of word types included and with respect to the semantic distinctions. Notably, verbs have been excluded, although they are essential for the interpretation of biomedical language. Further, current resources do not discern between semantic similarity and semantic relatedness, although this has been proven as an important predictor of the usefulness of word representations and their performance in downstream applications. We present two novel comprehensive resources targeting the evaluation of word representations in biomedicine. These resources, Bio-SimVerb and Bio-SimLex, address the previously mentioned problems, and can be used for evaluations of verb and noun representations respectively. In our experiments, we have computed the Pearson's correlation between performances on intrinsic and extrinsic tasks using twelve popular state-of-the-art representation models (e.g. word2vec models). The intrinsic-extrinsic correlations using our datasets are notably higher than with previous intrinsic evaluation benchmarks such as UMNSRS and MayoSRS. In addition, when evaluating representation models for their abilities to capture verb and noun semantics individually, we show a considerable variation between performances across all models. Bio-SimVerb and Bio-SimLex enable intrinsic evaluation of word representations. This evaluation can serve as a predictor of performance on various downstream tasks in the biomedical domain. The results on Bio-SimVerb and Bio-SimLex using standard word representation models highlight the importance of developing dedicated

  3. Characterization and Comparison of Fast Pyrolysis Bio-oils from Pinewood, Rapeseed Cake, and Wheat Straw Using 13C NMR and Comprehensive GC × GC.

    PubMed

    Negahdar, Leila; Gonzalez-Quiroga, Arturo; Otyuskaya, Daria; Toraman, Hilal E; Liu, Li; Jastrzebski, Johann T B H; Van Geem, Kevin M; Marin, Guy B; Thybaut, Joris W; Weckhuysen, Bert M

    2016-09-06

    Fast pyrolysis bio-oils are feasible energy carriers and a potential source of chemicals. Detailed characterization of bio-oils is essential to further develop its potential use. In this study, quantitative 13 C nuclear magnetic resonance ( 13 C NMR) combined with comprehensive two-dimensional gas chromatography (GC × GC) was used to characterize fast pyrolysis bio-oils originated from pinewood, wheat straw, and rapeseed cake. The combination of both techniques provided new information on the chemical composition of bio-oils for further upgrading. 13 C NMR analysis indicated that pinewood-based bio-oil contained mostly methoxy/hydroxyl (≈30%) and carbohydrate (≈27%) carbons; wheat straw bio-oil showed to have high amount of alkyl (≈35%) and aromatic (≈30%) carbons, while rapeseed cake-based bio-oil had great portions of alkyl carbons (≈82%). More than 200 compounds were identified and quantified using GC × GC coupled to a flame ionization detector (FID) and a time of flight mass spectrometer (TOF-MS). Nonaromatics were the most abundant and comprised about 50% of the total mass of compounds identified and quantified via GC × GC. In addition, this analytical approach allowed the quantification of high value-added phenolic compounds, as well as of low molecular weight carboxylic acids and aldehydes, which exacerbate the unstable and corrosive character of the bio-oil.

  4. Characterization and Comparison of Fast Pyrolysis Bio-oils from Pinewood, Rapeseed Cake, and Wheat Straw Using 13C NMR and Comprehensive GC × GC

    PubMed Central

    2016-01-01

    Fast pyrolysis bio-oils are feasible energy carriers and a potential source of chemicals. Detailed characterization of bio-oils is essential to further develop its potential use. In this study, quantitative 13C nuclear magnetic resonance (13C NMR) combined with comprehensive two-dimensional gas chromatography (GC × GC) was used to characterize fast pyrolysis bio-oils originated from pinewood, wheat straw, and rapeseed cake. The combination of both techniques provided new information on the chemical composition of bio-oils for further upgrading. 13C NMR analysis indicated that pinewood-based bio-oil contained mostly methoxy/hydroxyl (≈30%) and carbohydrate (≈27%) carbons; wheat straw bio-oil showed to have high amount of alkyl (≈35%) and aromatic (≈30%) carbons, while rapeseed cake-based bio-oil had great portions of alkyl carbons (≈82%). More than 200 compounds were identified and quantified using GC × GC coupled to a flame ionization detector (FID) and a time of flight mass spectrometer (TOF-MS). Nonaromatics were the most abundant and comprised about 50% of the total mass of compounds identified and quantified via GC × GC. In addition, this analytical approach allowed the quantification of high value-added phenolic compounds, as well as of low molecular weight carboxylic acids and aldehydes, which exacerbate the unstable and corrosive character of the bio-oil. PMID:27668136

  5. Molecular response of Escherichia coli adhering onto nanoscale topography

    NASA Astrophysics Data System (ADS)

    Rizzello, Loris; Galeone, Antonio; Vecchio, Giuseppe; Brunetti, Virgilio; Sabella, Stefania; Pompa, Pier Paolo

    2012-10-01

    Bacterial adhesion onto abiotic surfaces is an important issue in biology and medicine since understanding the bases of such interaction represents a crucial aspect in the design of safe implant devices with intrinsic antibacterial characteristics. In this framework, we investigated the effects of nanostructured metal substrates on Escherichia coli adhesion and adaptation in order to understand the bio-molecular dynamics ruling the interactions at the interface. In particular, we show how highly controlled nanostructured gold substrates impact the bacterial behavior in terms of morphological changes and lead to modifications in the expression profile of several genes, which are crucially involved in the stress response and fimbrial synthesis. These results mainly demonstrate that E. coli cells are able to sense even slight changes in surface nanotopography and to actively respond by activating stress-related pathways. At the same time, our findings highlight the possibility of designing nanoengineered substrates able to trigger specific bio-molecular effects, thus opening the perspective of smartly tuning bacterial behavior by biomaterial design.

  6. Detailed characterization of bio-oil from pyrolysis of non-edible seed-cakes by Fourier Transform Infrared Spectroscopy (FTIR) and gas chromatography mass spectrometry (GC-MS) techniques.

    PubMed

    Sugumaran, Vatsala; Prakash, Shanti; Ramu, Emmandi; Arora, Ajay Kumar; Bansal, Veena; Kagdiyal, Vivekanand; Saxena, Deepak

    2017-07-15

    Bio-oil obtained from pyrolysis is highly complicated mixture with valued chemicals. In order to reduce the complexity for unambiguous characterization of components present in bio-oil, solvent extractions using different solvents with increasing polarity have been adopted. The fractions have been analyzed by Fourier transform infrared (FTIR) spectroscopy for identifying the functional groups and Gas chromatography-mass spectrometry (GC-MS), for detailed characterization of components present in various fractions, thereby providing in-depth information at molecular level of various components in bio-oil. This paper reveals the potential of the analytical techniques in identification and brings out the similarities as well as differences in the components present in the bio-oil obtained from two non-edible oil seed-cakes, viz., Jatropha and Karanjia. Copyright © 2017 Elsevier B.V. All rights reserved.

  7. A novel use of bio-based natural fibers, polymers, and rubbers for composite materials

    NASA Astrophysics Data System (ADS)

    Modi, Sunny Jitendra

    properties of PHBV were investigated. Many of the composites showed miscible blends between the fibers and PHBV. The SEM analysis showed finely dispersed water celery bio-fibers into the PHBV matrix indicating compatibility between this fiber and the PHBV matrix. The finely ground water celery fibers increased the fiber-matrix interactions without the use of additives or compatibilizers. When the mechanical properties of the composites were compared to pure PHBV, the composites showed improvements in the tensile modulus, while limited changes were observed in the tensile strength and elongation at break. Also, improvements in the viscosity at 170¨¬C over pure PHBV were observed with the addition of 10% by weight bio-fibers due to fiber-fiber and fiber-matrix interactions. With these improvements in the melt stability, the composites can be processed above the melting temperature of 165-170°C, a marked benefit over pure PHBV. The brittle nature of PHBV and its relatively high water transmission rates making it unsuitable for packaging applications. New blends of PHBV with high molecular weight natural rubber of matched viscosity were developed. The mechanical, rheological, and thermal properties of the blends with 5, 10, 15, and 25% by weight high molecular weight natural rubber (HMW-NR) were characterized; in addition, the water vapor transmission rates of these blends was determined. The results showed increased thermal stability and more uniform melting peaks for the blends compared to pure PHBV. The water permeation decreased with the addition of HMW-NR, and the permeation rates were similar to that of traditional thermoplastics. The addition of rubber increased the elongation at break without adversely affecting the Young's modulus for the blends. The complex viscosity of the blends was improved by one log over pure PHBV at 170ºC suggesting improved thermal stability of the blends. During creep and recovery testing, higher compliance values of the blends suggest

  8. The Bio-Community Perl toolkit for microbial ecology.

    PubMed

    Angly, Florent E; Fields, Christopher J; Tyson, Gene W

    2014-07-01

    The development of bioinformatic solutions for microbial ecology in Perl is limited by the lack of modules to represent and manipulate microbial community profiles from amplicon and meta-omics studies. Here we introduce Bio-Community, an open-source, collaborative toolkit that extends BioPerl. Bio-Community interfaces with commonly used programs using various file formats, including BIOM, and provides operations such as rarefaction and taxonomic summaries. Bio-Community will help bioinformaticians to quickly piece together custom analysis pipelines and develop novel software. Availability an implementation: Bio-Community is cross-platform Perl code available from http://search.cpan.org/dist/Bio-Community under the Perl license. A readme file describes software installation and how to contribute. © The Author 2014. Published by Oxford University Press.

  9. Querying and Computing with BioCyc Databases

    PubMed Central

    Krummenacker, Markus; Paley, Suzanne; Mueller, Lukas; Yan, Thomas; Karp, Peter D.

    2006-01-01

    Summary We describe multiple methods for accessing and querying the complex and integrated cellular data in the BioCyc family of databases: access through multiple file formats, access through Application Program Interfaces (APIs) for LISP, Perl and Java, and SQL access through the BioWarehouse relational database. Availability The Pathway Tools software and 20 BioCyc DBs in Tiers 1 and 2 are freely available to academic users; fees apply to some types of commercial use. For download instructions see http://BioCyc.org/download.shtml PMID:15961440

  10. Accelerating FRET between Near-Infrared Emitting Quantum Dots Using a Molecular J-Aggregate as an Exciton Bridge.

    PubMed

    Wang, Chen; Weiss, Emily A

    2017-09-13

    Fast energy transfer (EnT) among quantum dots (QDs) with near-infrared (NIR) emission is essential for fully exploiting their light harvesting and photon downconversion (multiexciton generation) abilities. This paper demonstrates a relayed EnT mechanism that accelerates the migration of NIR excitons between PbS QDs by a factor of 20 from that of one-step EnT through a polyelectrolyte and even a factor of ∼2 from that of one-step EnT between QDs in direct contact, by employing a J-aggregate (J-agg) of a cyanine dye as an exciton bridge. The donor QDs, acceptor QDs, and J-agg are electrostatically assembled into a sandwich structure with layer-by-layer deposition. Estimates of EnT rate and yield from transient and steady-state absorption and photoluminescence spectroscopies show that the rate-limiting step in the relay is EnT from the donor QD to the J-agg, while EnT from the J-agg to the acceptor QD occurs in <10 ps. A comparison of this system to the analogous solution-phase system suggests that the overall donor-to-acceptor EnT yield in the relay (18%) can be improved by depositing the J-agg with more intermolecular order. This work demonstrates the viability of relayed EnT through a molecular bridge as a strategy for accelerating long-distance exciton migration in assemblies of QDs, in particular in the near-infrared.

  11. Precision medicine in chronic disease management: the MS BioScreen

    PubMed Central

    Gourraud, Pierre-Antoine; Henry, Roland; Cree, Bruce AC; Crane, Jason C; Lizee, Antoine; Olson, Marram P; Santaniello, Adam V.; Datta, Esha; Zhu, Alyssa H.; Bevan, Carolyn J.; Gelfand, Jeffrey M.; Graves, Jennifer A.; Goodin, Douglas E.; Green, Ari; von Büdingen, H.-Christian; Waubant, Emmanuelle; Zamvil, Scott S.; Crabtree-Hartman, Elizabeth; Nelson, Sarah; Baranzini, Sergio E.; Hauser, Stephen L.

    2014-01-01

    We present a precision medicine application developed for multiple sclerosis (MS): the MS BioScreen. This new tool addresses the challenges of dynamic management of a complex chronic disease; the interaction of clinicians and patients with such a tool illustrates the extent to which translational digital medicine – i.e. the application of information technology to medicine—has the potential to radically transform medical practice. We introduce three key evolutionary phases in displaying data to health care providers, patients, and researchers: visualization (accessing data), contextualization (understanding the data), and actionable interpretation (real-time use of the data to assist decision-making). Together these form the stepping-stones that are expected to accelerate standardization of data across platforms, promote evidence-based medicine, support shared decision-making, and ultimately lead to improved outcomes. PMID:25263997

  12. Modeling and Bio molecular Self-assembly via Molecular Dynamics and Dissipative Particle Dynamics

    NASA Astrophysics Data System (ADS)

    Rakesh, L.

    2009-09-01

    Surfactants like materials can be used to increase the solubility of poorly soluble drugs in water and to increase drug bioavailability. A typical case study will be demonstrated using DPD simulation to model the distribution of anti-inflammatory drug molecules. Computer simulation is a convenient approach to understand drug distribution and solubility concepts without much wastage and costly experiments in the laboratory. Often in molecular dynamics (MD) the atoms are represented explicitly and the equation of motion as described by Newtonian dynamics is integrated explicitly. MD has been used to study spontaneous formation of micelles by hydrophobic molecules with amphiphilic head groups in bulk water, as well as stability of pre-configured micelles and membranes. DPD is a state-of the- art mesoscale simulation, it is a more recent molecular dynamics technique, originally developed for simulating complex fluids but lately also applied to membrane dynamics, hemodynamic in biomedical applications. Such fluids pervade industrial research from paints to pharmaceuticals and from cosmetics to the controlled release of drugs. Dissipative particle dynamics (DPD) can provide structural and dynamic properties of fluids in equilibrium, under shear or confined to narrow cavities, at length- and time-scales beyond the scope of traditional atomistic molecular dynamics simulation methods. Mesoscopic particles are used to represent clusters of molecules. The interaction conserves mass and momentum and as a consequence the dynamics is consistent with Navier-Stokes equations. In addition to the conservative forces, stochastic drive and dissipation is introduced to represent internal degrees of freedom in the mesoscopic particles. In this research, an initial study is being conducted using the aqueous solubilization of the nonsteroidal, anti-inflammatory drug is studied theoretically in micellar solution of nonionic (dodecyl hexa(ethylene oxide), C12E6) surfactants possessing the

  13. Bio-mimetic Flow Control

    NASA Astrophysics Data System (ADS)

    Choi, Haecheon

    2009-11-01

    Bio-mimetic engineering or bio-mimetics is the application of biological methods and systems found in nature to the study and design of engineering systems and modern technology (from Wikipedia). The concept itself is old, but successful developments have been made recently, especially in the research field of flow control. The objective of flow control based on the bio-mimetic approach is to develop novel concepts for reducing drag, increasing lift and enhancing aerodynamic performance. For skin friction reduction, a few ideas have been suggested such as the riblet from shark, compliant surface from dolphin, microbubble injection and multiple front-body curvature from penguin, and V-shaped protrusion from sailfish. For form drag reduction, several new attempts have been also made recently. Examples include the V-shaped spanwise grooves from saguaro cactus, overall shape of box fish, longitudinal grooves on scallop shell, bill of swordfish, hooked comb on owl wing, trailing-edge protrusion on dragonfly wing, and fillet. For the enhancement of aerodynamic performance, focuses have been made on the birds, fish and insects: e.g., double layered feather of landing bird, leading-edge serration of humpback-whale flipper, pectoral fin of flying fish, long tail on swallowtail-butterfly wing, wing flapping motion of dragonfly, and alula in birds. Living animals adapt their bodies to better performance in multi purposes, but engineering requires single purpose in most cases. Therefore, bio-mimetic approaches often produce excellent results more than expected. However, they are sometimes based on people's wrong understanding of nature and produce unwanted results. Successes and failures from bio-mimetic approaches in flow control will be discussed in the presentation.

  14. Past, Present, and Future Production of Bio-oil

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Steele, Philip; Yu, Fei; Gajjela, Sanjeev

    Bio-oil is a liquid product produced by fast pyrol-ysis of biomass. The fast pyrolysis is performed by heating the biomass rapidly (2 sec) at temperatures ranging from 350 to 650 oC. The vapors produced by this rapid heating are then condensed to produce a dark brown water-based emulsion composed of frag-ments of the original hemicellulose, cellulose and lignin molecules contained in the biomass. Yields range from 60 to 75% based on the feedstock type and the pyrolysis reactor employed. The bio-oil pro-duced by this process has a number of negative prop-erties that are produced mainly by the high oxygen contentmore » (40 to 50%) contributed by that contained in water (25 to 30% of total mass) and oxygenated compounds. Each bio-oil contains hundreds of chemi-cal compounds. The chemical composition of bio-oil renders it a very recalcitrant chemical compound. To date, the difficulties in utilizing bio-oil have limited its commercial development to the production of liq-uid smoke as food flavoring. Practitioners have at-tempted to utilize raw bio-oil as a fuel; they have also applied many techniques to upgrade bio-oil to a fuel. Attempts to utilize raw bio-oil as a combustion engine fuel have resulted in engine or turbine dam-age; however, Stirling engines have been shown to successfully combust raw bio-oil without damage. Utilization of raw bio-oil as a boiler fuel has met with more success and an ASTM standard has recently been released describing bio-oil characteristics in relation to assigned fuel grades. However, commercialization has been slow to follow and no reports of distribution of these bio-oil boiler fuels have been reported. Co-feeding raw bio-oil with coal has been successfully performed but no current power generation facilities are following this practice. Upgrading of bio-oils to hydrocarbons via hydroprocessing is being performed by several organizations. Currently, limited catalyst life is the obstacle to commercialization of this tech

  15. BioC implementations in Go, Perl, Python and Ruby

    PubMed Central

    Liu, Wanli; Islamaj Doğan, Rezarta; Kwon, Dongseop; Marques, Hernani; Rinaldi, Fabio; Wilbur, W. John; Comeau, Donald C.

    2014-01-01

    As part of a communitywide effort for evaluating text mining and information extraction systems applied to the biomedical domain, BioC is focused on the goal of interoperability, currently a major barrier to wide-scale adoption of text mining tools. BioC is a simple XML format, specified by DTD, for exchanging data for biomedical natural language processing. With initial implementations in C++ and Java, BioC provides libraries of code for reading and writing BioC text documents and annotations. We extend BioC to Perl, Python, Go and Ruby. We used SWIG to extend the C++ implementation for Perl and one Python implementation. A second Python implementation and the Ruby implementation use native data structures and libraries. BioC is also implemented in the Google language Go. BioC modules are functional in all of these languages, which can facilitate text mining tasks. BioC implementations are freely available through the BioC site: http://bioc.sourceforge.net. Database URL: http://bioc.sourceforge.net/ PMID:24961236

  16. Accelerated molecular dynamics simulations of the octopamine receptor using GPUs: discovery of an alternate agonist-binding position.

    PubMed

    Kastner, Kevin W; Izaguirre, Jesús A

    2016-10-01

    Octopamine receptors (OARs) perform key biological functions in invertebrates, making this class of G-protein coupled receptors (GPCRs) worth considering for insecticide development. However, no crystal structures and very little research exists for OARs. Furthermore, GPCRs are large proteins, are suspended in a lipid bilayer, and are activated on the millisecond timescale, all of which make conventional molecular dynamics (MD) simulations infeasible, even if run on large supercomputers. However, accelerated Molecular Dynamics (aMD) simulations can reduce this timescale to even hundreds of nanoseconds, while running the simulations on graphics processing units (GPUs) would enable even small clusters of GPUs to have processing power equivalent to hundreds of CPUs. Our results show that aMD simulations run on GPUs can successfully obtain the active and inactive state conformations of a GPCR on this reduced timescale. Furthermore, we discovered a potential alternate active-state agonist-binding position in the octopamine receptor which has yet to be observed and may be a novel GPCR agonist-binding position. These results demonstrate that a complex biological system with an activation process on the millisecond timescale can be successfully simulated on the nanosecond timescale using a simple computing system consisting of a small number of GPUs. Proteins 2016; 84:1480-1489. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  17. Temperature-accelerated molecular dynamics gives insights into globular conformations sampled in the free state of the AC catalytic domain.

    PubMed

    Selwa, Edithe; Huynh, Tru; Ciccotti, Giovanni; Maragliano, Luca; Malliavin, Thérèse E

    2014-10-01

    The catalytic domain of the adenyl cyclase (AC) toxin from Bordetella pertussis is activated by interaction with calmodulin (CaM), resulting in cAMP overproduction in the infected cell. In the X-ray crystallographic structure of the complex between AC and the C terminal lobe of CaM, the toxin displays a markedly elongated shape. As for the structure of the isolated protein, experimental results support the hypothesis that more globular conformations are sampled, but information at atomic resolution is still lacking. Here, we use temperature-accelerated molecular dynamics (TAMD) simulations to generate putative all-atom models of globular conformations sampled by CaM-free AC. As collective variables, we use centers of mass coordinates of groups of residues selected from the analysis of standard molecular dynamics (MD) simulations. Results show that TAMD allows extended conformational sampling and generates AC conformations that are more globular than in the complexed state. These structures are then refined via energy minimization and further unrestrained MD simulations to optimize inter-domain packing interactions, thus resulting in the identification of a set of hydrogen bonds present in the globular conformations. © 2014 Wiley Periodicals, Inc.

  18. Laser-driven particle acceleration for radiobiology and radiotherapy: where we are and where we are going

    NASA Astrophysics Data System (ADS)

    Giulietti, Antonio

    2017-05-01

    Radiation therapy of tumors progresses continuously and so do devices, sharing a global market of about $ 4 billions, growing at an annual rate exceeding 5%. Most of the progress involves tumor targeting, multi-beam irradiation, reduction of damage on healthy tissues and critical organs, dose fractioning. This fast-evolving scenario is the moving benchmark for the progress of the laser-based accelerators towards clinical uses. As for electrons, both energy and dose requested by radiotherapy are available with plasma accelerators driven by lasers in the power range of tens of TW but several issues have still to be faced before getting a prototype device for clinical tests. They include capability of varying electron energy, stability of the process, reliability for medical users. On the other side hadron therapy, presently applied to a small fraction of cases but within an exponential growth, is a primary option for the future. With such a strong motivation, research on laser-based proton/ion acceleration has been supported in the last decade in order to get performances suitable to clinical standards. None of these performances has been achieved so far with laser techniques. In the meantime a rich crop of data have been obtained in radiobiological experiments performed with beams of particles produced with laser techniques. It is quite significant however that most of the experiments have been performed moving bio samples to laser labs, rather moving laser equipment to bio labs or clinical contexts. This give us the measure that laser community cannot so far provide practical devices usable by non-laser people.

  19. Studies on the effects of storage stability of bio-oil obtained from pyrolysis of Calophyllum inophyllum deoiled seed cake on the performance and emission characteristics of a direct-injection diesel engine.

    PubMed

    Rajamohan, Sakthivel; Kasimani, Ramesh

    2018-04-19

    The highly unbalanced nature of bio-oil composition poses a serious threat in terms of storage and utilization of bio-oil as a viable fuel in engines. So it becomes inevitable to study the variations in physicochemical properties of the bio-oil during storage to value its chemical instability, for designing stabilization methodologies. The present study aims to investigate the effects of storage stability of bio-oil extracted from pyrolyzing Calophyllum inophyllum (CI) deoiled seed cake on the engine operating characteristics. The bio-oil is produced in a fixed bed reactor at 500 °C under the constant heating rate of 30 °C/min. All the stability analysis methods involve an accelerated aging procedure based on standards established by ASTM (D5304 and E2009) and European standard (EN 14112). Gas chromatography-mass spectrometry was employed to analytically characterize the unaged and aged bio-oil samples. The results clearly depict that stabilizing Calophyllum inophyllum bio-oil with 10% (w/w) methanol improved its stability than that of the unstabilized sample thereby reducing the aging rate of bio-oil to 0.04 and 0.13 cst/h for thermal and oxidative aging respectively. Engine testing of the bio-oil sample revealed that aged bio-oil samples deteriorated engine performance and increased emission levels at the exhaust. The oxidatively aged sample showed the lowest BTE (24.41%), the highest BSEC (20.14 MJ/kWh), CO (1.51%), HC (132 ppm), NOx (1098 ppm) and smoke opacity (34.8%).

  20. Recycling used palm oil and used engine oil to produce white bio oil, bio petroleum diesel and heavy fuel

    NASA Astrophysics Data System (ADS)

    Al-abbas, Mustafa Hamid; Ibrahim, Wan Aini Wan; Sanagi, Mohd. Marsin

    2012-09-01

    Recycling waste materials produced in our daily life is considered as an additional resource of a wide range of materials and it conserves the environment. Used engine oil and used cooking oil are two oils disposed off in large quantities as a by-product of our daily life. This study aims at providing white bio oil, bio petroleum diesel and heavy fuel from the disposed oils. Toxic organic materials suspected to be present in the used engine oil were separated using vacuum column chromatography to reduce the time needed for the separation process and to avoid solvent usage. The compounds separated were detected by gas chromatography-mass spectrometry (GC-MS) and found to contain toxic aromatic carboxylic acids. Used cooking oils (thermally cracked from usage) were collected and separated by vacuum column chromatography. White bio oil produced was examined by GC-MS. The white bio oil consists of non-toxic hydrocarbons and is found to be a good alternative to white mineral oil which is significantly used in food industry, cosmetics and drugs with the risk of containing polycyclic aromatic compounds which are carcinogenic and toxic. Different portions of the used cooking oil and used engine were mixed to produce several blends for use as heavy oil fuels. White bio oil was used to produce bio petroleum diesel by blending it with petroleum diesel and kerosene. The bio petroleum diesel produced passed the PETRONAS flash point and viscosity specification test. The heat of combustion of the two blends of heavy fuel produced was measured and one of the blends was burned to demonstrate its burning ability. Higher heat of combustion was obtained from the blend containing greater proportion of used engine oil. This study has provided a successful recycled alternative for white bio oil, bio petroleum fuel and diesel which can be an energy source.

  1. Core ethical values: EuropaBio.

    PubMed

    2002-01-01

    EuropaBio, the European Association for BioIndustries, represents 40 companies operating world wide and 14 national association (totaling around 600 small and medium-sized enterprises) involved in the research, development, testing, manufacturing, marketing, sales and distribution of biotechnology products and services in the fields of healthcare, agriculture, food and the environment.

  2. Preliminary investigation on the production of fuels and bio-char from Chlamydomonas reinhardtii biomass residue after bio-hydrogen production.

    PubMed

    Torri, Cristian; Samorì, Chiara; Adamiano, Alessio; Fabbri, Daniele; Faraloni, Cecilia; Torzillo, Giuseppe

    2011-09-01

    The aim of this work was to investigate the potential conversion of Chlamydomonas reinhardtii biomass harvested after hydrogen production. The spent algal biomass was converted into nitrogen-rich bio-char, biodiesel and pyrolysis oil (bio-oil). The yield of lipids (algal oil), obtained by solvent extraction, was 15 ± 2% w/w(dry-biomass). This oil was converted into biodiesel with a 8.7 ± 1% w/w(dry-biomass) yield. The extraction residue was pyrolysed in a fixed bed reactor at 350 °C obtaining bio-char as the principal fraction (44 ± 1% w/w(dry-biomass)) and 28 ± 2% w/w(dry-biomass) of bio-oil. Pyrolysis fractions were characterized by elemental analysis, while the chemical composition of bio-oil was fully characterized by GC-MS, using various derivatization techniques. Energy outputs resulting from this approach were distributed in hydrogen (40%), biodiesel (12%) and pyrolysis fractions (48%), whereas bio-char was the largest fraction in terms of mass. Copyright © 2011 Elsevier Ltd. All rights reserved.

  3. Molecular signatures of biogeochemical transformations in dissolved organic matter from ten World Rivers

    NASA Astrophysics Data System (ADS)

    Riedel, Thomas; Zark, Maren; Vähätalo, Anssi; Niggemann, Jutta; Spencer, Robert; Hernes, Peter; Dittmar, Thorsten

    2016-09-01

    Rivers carry large amounts of dissolved organic matter (DOM) to the oceans thereby connecting terrestrial and marine element cycles. Photo-degradation in conjunction with microbial turnover is considered a major pathway by which terrigenous DOM is decomposed. To reveal globally relevant patterns behind this process, we performed photo-degradation experiments and year-long bio-assays on DOM from ten of the largest world rivers that collectively account for more than one-third of the fresh water discharge to the global ocean. We furthermore tested the hypothesis that the terrigenous component in deep ocean DOM may be far higher than biomarker studies suggest, because of the selective photochemical destruction of characteristic biomolecules from vascular plants. DOM was molecularly characterized by a combination of non-targeted ultrahigh-resolution mass spectrometry and quantitative molecular tracer analyses. We show that the reactivity of DOM is globally related to broad catchment properties. Basins that are dominated by forest and grassland export more photo-degradable DOM than other rivers. Chromophoric compounds are mainly vascular plant-derived polyphenols, and partially carry a pyrogenic signature from vegetation fires. These forest and grassland dominated rivers lost up to 50% of dissolved organic carbon (DOC) during irradiation, and up to 85% of DOC was lost in total if subsequently bio-incubated for one year. Basins covered by cropland, on the other hand, export DOM with a higher proportion of photo-resistant and bio-available DOM which is enriched in nitrogen. In these rivers, 30% or less of DOC was photodegraded. Consistent with previous studies, we found that riverine DOM resembled marine DOM in its broad molecular composition after extensive degradation, mainly due to almost complete removal of aromatics. More detailed molecular fingerprinting analysis (based on the relative abundance of >4000 DOM molecular formulae), however, revealed clear differences

  4. Acceleration of Crystal Growth of Amorphous Griseofulvin by Low-Concentration Poly(ethylene oxide): Aspects of Crystallization Kinetics and Molecular Mobility.

    PubMed

    Shi, Qin; Zhang, Chen; Su, Yuan; Zhang, Jie; Zhou, Dongshan; Cai, Ting

    2017-07-03

    This study aims to investigate the crystallization behavior and molecular dynamics of amorphous griseofulvin (GSF) in the presence of low-concentration poly(ethylene oxide) (PEO). We observe that the addition of 3% w/w PEO remarkably increases the crystal growth rate of GSF by two orders of magnitude in both the supercooled liquid and glassy states. The liquid dynamics of amorphous GSF in the presence and absence of PEO are characterized by dielectric spectroscopy. With an increase of the PEO content, the α-relaxation times of the systems decrease, indicating the increase of global molecular mobility. The couplings between molecular mobility and crystallization kinetics of GSF systems show strong time-dependences below T g . The overlapping of α-relaxation times of GSF in presence and absence of PEO as a function of T g /T suggest the "plasticization" effect of PEO additives. However, the crystallization kinetics of amorphous GSF containing low-concentration PEO do not overlap with those of pure GSF on a T g /T scale. The remarkable accelerating effect of crystal growth of amorphous GSF by low-concentration PEO can be partially attributed to the increase of global mobility. The high segmental mobility of PEO is expected to strongly affect the crystal growth rates of GSF. These findings are relevant for understanding and predicting the physical stability of amorphous pharmaceutical solid dispersions.

  5. [Development and perspective of bio-based chemical fiber industry].

    PubMed

    Li, Zengjun

    2016-06-25

    Bio-based fiber is environment friendly, reproducible, easily biodegradable. Therefore, rapid development of bio-based fiber industry is an obvious in progress to replace petrochemical resources, develop sustainable economy, build resource saving and environment friendly society. This article describes the current development of bio-based fiber industry, analyzes existing problems, indicates the trends and objectives of bio-based fiber materials technology innovation and recommends developing bio-based fibers industry of our country.

  6. Promotion of hydrogen-rich gas and phenolic-rich bio-oil production from green macroalgae Cladophora glomerata via pyrolysis over its bio-char.

    PubMed

    Norouzi, Omid; Jafarian, Sajedeh; Safari, Farid; Tavasoli, Ahmad; Nejati, Behnam

    2016-11-01

    Conversion of Cladophora glomerata (C. glomerata) as a Caspian Sea's green macroalgae into gaseous, liquid and solid products was carried out via pyrolysis at different temperatures to determine its potential for bio-oil and hydrogen-rich gas production for further industrial utilization. Non-catalytic tests were performed to determine the optimum condition for bio-oil production. The highest portion of bio-oil was retrieved at 500°C. The catalytic test was performed using the bio-char derived at 500°C as a catalyst. Effect of the addition of the algal bio-char on the composition of the bio-oil and also gaseous products was investigated. Pyrolysis derived bio-char was characterized by BET, FESEM and ICP method to show its surface area, porosity, and presence of inorganic metals on its surface, respectively. Phenols were increased from 8.5 to 20.76area% by the addition of bio-char. Moreover, the hydrogen concentration and hydrogen selectivity were also enhanced by the factors of 1.37, 1.59 respectively. Copyright © 2016 Elsevier Ltd. All rights reserved.

  7. The BioGRID interaction database: 2013 update.

    PubMed

    Chatr-Aryamontri, Andrew; Breitkreutz, Bobby-Joe; Heinicke, Sven; Boucher, Lorrie; Winter, Andrew; Stark, Chris; Nixon, Julie; Ramage, Lindsay; Kolas, Nadine; O'Donnell, Lara; Reguly, Teresa; Breitkreutz, Ashton; Sellam, Adnane; Chen, Daici; Chang, Christie; Rust, Jennifer; Livstone, Michael; Oughtred, Rose; Dolinski, Kara; Tyers, Mike

    2013-01-01

    The Biological General Repository for Interaction Datasets (BioGRID: http//thebiogrid.org) is an open access archive of genetic and protein interactions that are curated from the primary biomedical literature for all major model organism species. As of September 2012, BioGRID houses more than 500 000 manually annotated interactions from more than 30 model organisms. BioGRID maintains complete curation coverage of the literature for the budding yeast Saccharomyces cerevisiae, the fission yeast Schizosaccharomyces pombe and the model plant Arabidopsis thaliana. A number of themed curation projects in areas of biomedical importance are also supported. BioGRID has established collaborations and/or shares data records for the annotation of interactions and phenotypes with most major model organism databases, including Saccharomyces Genome Database, PomBase, WormBase, FlyBase and The Arabidopsis Information Resource. BioGRID also actively engages with the text-mining community to benchmark and deploy automated tools to expedite curation workflows. BioGRID data are freely accessible through both a user-defined interactive interface and in batch downloads in a wide variety of formats, including PSI-MI2.5 and tab-delimited files. BioGRID records can also be interrogated and analyzed with a series of new bioinformatics tools, which include a post-translational modification viewer, a graphical viewer, a REST service and a Cytoscape plugin.

  8. Petroleomic Analysis of Bio- Oils from the Fast Pyrolysis or Biomass: Laser Desorption Ionization-Linear Ion Trap-Orbitrap mass Spectrometry Approach

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Smith, Erica A.; Lee, Young Jin

    2010-08-23

    Fast pyrolysis of biomass produces bio-oils that can be upgraded into biofuels. Despite similar physical properties to petroleum, the chemical properties of bio-oils are quite different and their chemical compositions, particularly those of non-volatile compounds, are not well-known. Here, we report the first time attempt at analyzing bio-oils using high-resolution mass spectrometry (MS), which employed laser desorption ionization-linear ion trap-Orbitrap MS. Besides a few limitations, we could determine chemical compositions for over 100 molecular compounds in a bio-oil sample produced from the pyrolysis of a loblolly pine tree. These compounds consist of 3-6 oxygens and 9-17 double-bond equivalents (DBEs). Amongmore » those, O{sub 4} compounds with a DBE of 9-13 were most abundant. Unlike petroleum oils, the lack of nearby molecules within a {+-}2 Da mass window for major components enabled clear isolation of precursor ions for subsequent MS/MS structural investigations. Petroleomic analysis and a comparison to low-mass components in hydrolytic lignin suggest that they are dimers and trimers of depolymerized lignin.« less

  9. Bio-inspired algorithms applied to molecular docking simulations.

    PubMed

    Heberlé, G; de Azevedo, W F

    2011-01-01

    Nature as a source of inspiration has been shown to have a great beneficial impact on the development of new computational methodologies. In this scenario, analyses of the interactions between a protein target and a ligand can be simulated by biologically inspired algorithms (BIAs). These algorithms mimic biological systems to create new paradigms for computation, such as neural networks, evolutionary computing, and swarm intelligence. This review provides a description of the main concepts behind BIAs applied to molecular docking simulations. Special attention is devoted to evolutionary algorithms, guided-directed evolutionary algorithms, and Lamarckian genetic algorithms. Recent applications of these methodologies to protein targets identified in the Mycobacterium tuberculosis genome are described.

  10. BioNet Digital Communications Framework

    NASA Technical Reports Server (NTRS)

    Gifford, Kevin; Kuzminsky, Sebastian; Williams, Shea

    2010-01-01

    BioNet v2 is a peer-to-peer middleware that enables digital communication devices to talk to each other. It provides a software development framework, standardized application, network-transparent device integration services, a flexible messaging model, and network communications for distributed applications. BioNet is an implementation of the Constellation Program Command, Control, Communications and Information (C3I) Interoperability specification, given in CxP 70022-01. The system architecture provides the necessary infrastructure for the integration of heterogeneous wired and wireless sensing and control devices into a unified data system with a standardized application interface, providing plug-and-play operation for hardware and software systems. BioNet v2 features a naming schema for mobility and coarse-grained localization information, data normalization within a network-transparent device driver framework, enabling of network communications to non-IP devices, and fine-grained application control of data subscription band width usage. BioNet directly integrates Disruption Tolerant Networking (DTN) as a communications technology, enabling networked communications with assets that are only intermittently connected including orbiting relay satellites and planetary rover vehicles.

  11. Bio-based Hydraulic Fluids

    DTIC Science & Technology

    2008-04-17

    DEHULL, FLAKE HEXANE EXTRACTION PRESS HEXANE DISTILLATION CRUDE OIL 0.1-3% phosphatides 1% fatty acids 1 ppm chlorophyll DEGUM (H2 O, H3 PO4...program www.bfrl.nist.gov/oae/bees.html 617 April 2008 Seed Oils and Their Fatty Acid and Genetic Varieties Source: Leissner, O. et al (1989) Vegetable...Oils and Fats, Karlshammn, Sweden 717 April 2008 Bio-based Oil Process Volatile impurities: odor (aldehydes & ketones) fatty acids Bio-based Oil CRACK

  12. Upgrading biomass pyrolysis bio-oil to renewable fuels.

    DOT National Transportation Integrated Search

    2015-01-01

    Fast pyrolysis is a process that can convert woody biomass to a crude bio-oil (pyrolysis oil). However, some of these compounds : contribute to bio-oil shelf life instability and difficulty in refining. Catalytic hydrodeoxygenation (HDO) of the bio-o...

  13. Dry electrode bio-potential recordings.

    PubMed

    Gargiulo, Gaetano; Bifulco, Paolo; McEwan, Alistair; Nasehi Tehrani, Joubin; Calvo, Rafael A; Romano, Maria; Ruffo, Mariano; Shephard, Richard; Cesarelli, Mario; Jin, Craig; Mohamed, Armin; van Schaik, André

    2010-01-01

    As wireless bio-medical long term monitoring moves towards personal monitoring it demands very high input impedance systems capable to extend the reading of bio-signal during the daily activities offering a kind of "stress free", convenient connection, with no need for skin preparation. In particular we highlight the development and broad applications of our own circuits for wearable bio-potential sensor systems enabled by the use of an FET based amplifier circuit with sufficiently high impedance to allow the use of passive dry electrodes which overcome the significant barrier of gel based contacts. In this paper we present the ability of dry electrodes in long term monitoring of ECG, EEG and fetal ECG.

  14. BioC implementations in Go, Perl, Python and Ruby.

    PubMed

    Liu, Wanli; Islamaj Doğan, Rezarta; Kwon, Dongseop; Marques, Hernani; Rinaldi, Fabio; Wilbur, W John; Comeau, Donald C

    2014-01-01

    As part of a communitywide effort for evaluating text mining and information extraction systems applied to the biomedical domain, BioC is focused on the goal of interoperability, currently a major barrier to wide-scale adoption of text mining tools. BioC is a simple XML format, specified by DTD, for exchanging data for biomedical natural language processing. With initial implementations in C++ and Java, BioC provides libraries of code for reading and writing BioC text documents and annotations. We extend BioC to Perl, Python, Go and Ruby. We used SWIG to extend the C++ implementation for Perl and one Python implementation. A second Python implementation and the Ruby implementation use native data structures and libraries. BioC is also implemented in the Google language Go. BioC modules are functional in all of these languages, which can facilitate text mining tasks. BioC implementations are freely available through the BioC site: http://bioc.sourceforge.net. Database URL: http://bioc.sourceforge.net/ Published by Oxford University Press 2014. This work is written by US Government employees and is in the public domain in the US.

  15. Integrative Analysis of Complex Cancer Genomics and Clinical Profiles Using the cBioPortal

    PubMed Central

    Gao, Jianjiong; Aksoy, Bülent Arman; Dogrusoz, Ugur; Dresdner, Gideon; Gross, Benjamin; Sumer, S. Onur; Sun, Yichao; Jacobsen, Anders; Sinha, Rileen; Larsson, Erik; Cerami, Ethan; Sander, Chris; Schultz, Nikolaus

    2014-01-01

    The cBioPortal for Cancer Genomics (http://cbioportal.org) provides a Web resource for exploring, visualizing, and analyzing multidimensional cancer genomics data. The portal reduces molecular profiling data from cancer tissues and cell lines into readily understandable genetic, epigenetic, gene expression, and proteomic events. The query interface combined with customized data storage enables researchers to interactively explore genetic alterations across samples, genes, and pathways and, when available in the underlying data, to link these to clinical outcomes. The portal provides graphical summaries of gene-level data from multiple platforms, network visualization and analysis, survival analysis, patient-centric queries, and software programmatic access. The intuitive Web interface of the portal makes complex cancer genomics profiles accessible to researchers and clinicians without requiring bioinformatics expertise, thus facilitating biological discoveries. Here, we provide a practical guide to the analysis and visualization features of the cBioPortal for Cancer Genomics. PMID:23550210

  16. Accelerating ab initio path integral molecular dynamics with multilevel sampling of potential surface

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Geng, Hua Y., E-mail: huay.geng@gmail.com; Department of Chemistry and Chemical Biology, Cornell University, Baker Laboratory, Ithaca, NY 14853

    A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics (AI-PIMD) simulation, without compromising the overall accuracy. To validate the method, the internal energy and free energy of an Einstein crystal are calculated and compared with the analytical solutions. As a preliminary application, we assess the performance of the method in a realistic model—the FCC phase of dense atomic hydrogen, in which the calculated result shows that the acceleration rate ismore » about 3 to 4-fold for a two-level implementation, and can be increased up to 10 times if extrapolation is used. With only 16 beads used for the ab initio potential sampling, this method gives a well converged internal energy. The residual error in pressure is just about 3 GPa, whereas it is about 20 GPa for a plain AI-PIMD calculation with the same number of beads. The vibrational free energy of the FCC phase of dense hydrogen at 300 K is also calculated with an AI-PIMD thermodynamic integration method, which gives a result of about 0.51 eV/proton at a density of r{sub s}=0.912.« less

  17. PubChem BioAssay: 2017 update

    PubMed Central

    Wang, Yanli; Bryant, Stephen H.; Cheng, Tiejun; Wang, Jiyao; Gindulyte, Asta; Shoemaker, Benjamin A.; Thiessen, Paul A.; He, Siqian; Zhang, Jian

    2017-01-01

    PubChem's BioAssay database (https://pubchem.ncbi.nlm.nih.gov) has served as a public repository for small-molecule and RNAi screening data since 2004 providing open access of its data content to the community. PubChem accepts data submission from worldwide researchers at academia, industry and government agencies. PubChem also collaborates with other chemical biology database stakeholders with data exchange. With over a decade's development effort, it becomes an important information resource supporting drug discovery and chemical biology research. To facilitate data discovery, PubChem is integrated with all other databases at NCBI. In this work, we provide an update for the PubChem BioAssay database describing several recent development including added sources of research data, redesigned BioAssay record page, new BioAssay classification browser and new features in the Upload system facilitating data sharing. PMID:27899599

  18. Design of pyrolysis reactor for production of bio-oil and bio-char simultaneously

    NASA Astrophysics Data System (ADS)

    Aladin, Andi; Alwi, Ratna Surya; Syarif, Takdir

    2017-05-01

    The residues from the wood industry are the main contributors to biomass waste in Indonesia. The conventional pyrolysis process, which needs a large energy as well as to produce various toxic chemical to the environment. Therefore, a pyrolysis unit on the laboratory scale was designed that can be a good alternative to achieve zero-waste and low energy cost. In this paper attempts to discuss design and system of pyrolysis reactor to produce bio-oil and bio-char simultaneously.

  19. Stinging plants: as future bio-weapon.

    PubMed

    Gupta, Sanjay Mohan; Kumar, Kamal

    2016-09-01

    In the present opinion paper, we have been introducing for the first time the stinging plants and/or their biological toxins as novel bio-threat agents that may be used for the development of bio-weapons for self-defence purpose. The selected studied stinging plants are having dual role as nutraceutical and ethno-pharmacological uses apart from their less explored stinging property. However, future detailed work is required for identification and characterization of the precise stinging chemical components that will be used for the formulation of novel bio-warfare agents for self-defence purpose.

  20. BioBlend.objects: metacomputing with Galaxy.

    PubMed

    Leo, Simone; Pireddu, Luca; Cuccuru, Gianmauro; Lianas, Luca; Soranzo, Nicola; Afgan, Enis; Zanetti, Gianluigi

    2014-10-01

    BioBlend.objects is a new component of the BioBlend package, adding an object-oriented interface for the Galaxy REST-based application programming interface. It improves support for metacomputing on Galaxy entities by providing higher-level functionality and allowing users to more easily create programs to explore, query and create Galaxy datasets and workflows. BioBlend.objects is available online at https://github.com/afgane/bioblend. The new object-oriented API is implemented by the galaxy/objects subpackage. © The Author 2014. Published by Oxford University Press.

  1. Multi input single output model predictive control of non-linear bio-polymerization process

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Arumugasamy, Senthil Kumar; Ahmad, Z.

    This paper focuses on Multi Input Single Output (MISO) Model Predictive Control of bio-polymerization process in which mechanistic model is developed and linked with the feedforward neural network model to obtain a hybrid model (Mechanistic-FANN) of lipase-catalyzed ring-opening polymerization of ε-caprolactone (ε-CL) for Poly (ε-caprolactone) production. In this research, state space model was used, in which the input to the model were the reactor temperatures and reactor impeller speeds and the output were the molecular weight of polymer (M{sub n}) and polymer polydispersity index. State space model for MISO created using System identification tool box of Matlab™. This state spacemore » model is used in MISO MPC. Model predictive control (MPC) has been applied to predict the molecular weight of the biopolymer and consequently control the molecular weight of biopolymer. The result shows that MPC is able to track reference trajectory and give optimum movement of manipulated variable.« less

  2. The BioGRID Interaction Database: 2011 update

    PubMed Central

    Stark, Chris; Breitkreutz, Bobby-Joe; Chatr-aryamontri, Andrew; Boucher, Lorrie; Oughtred, Rose; Livstone, Michael S.; Nixon, Julie; Van Auken, Kimberly; Wang, Xiaodong; Shi, Xiaoqi; Reguly, Teresa; Rust, Jennifer M.; Winter, Andrew; Dolinski, Kara; Tyers, Mike

    2011-01-01

    The Biological General Repository for Interaction Datasets (BioGRID) is a public database that archives and disseminates genetic and protein interaction data from model organisms and humans (http://www.thebiogrid.org). BioGRID currently holds 347 966 interactions (170 162 genetic, 177 804 protein) curated from both high-throughput data sets and individual focused studies, as derived from over 23 000 publications in the primary literature. Complete coverage of the entire literature is maintained for budding yeast (Saccharomyces cerevisiae), fission yeast (Schizosaccharomyces pombe) and thale cress (Arabidopsis thaliana), and efforts to expand curation across multiple metazoan species are underway. The BioGRID houses 48 831 human protein interactions that have been curated from 10 247 publications. Current curation drives are focused on particular areas of biology to enable insights into conserved networks and pathways that are relevant to human health. The BioGRID 3.0 web interface contains new search and display features that enable rapid queries across multiple data types and sources. An automated Interaction Management System (IMS) is used to prioritize, coordinate and track curation across international sites and projects. BioGRID provides interaction data to several model organism databases, resources such as Entrez-Gene and other interaction meta-databases. The entire BioGRID 3.0 data collection may be downloaded in multiple file formats, including PSI MI XML. Source code for BioGRID 3.0 is freely available without any restrictions. PMID:21071413

  3. Development of Bio-Based Foams Prepared from Pbat/Pla Reinforced with Bio-Calcium Carbonate Compatibilized by Electron-Beam Radiation

    NASA Astrophysics Data System (ADS)

    Cardoso, Elizabeth Carvalho L.; Seixas, Marcus Vinicius S.; Wiebeck, Helio; Oliveira, René R.; Machado, Glauson Aparecido F.; Moura, Esperidiana A. B.

    In Brazil, the food industry generates every year huge amounts of avian eggshell waste, an industrial byproduct containing 95% of calcium carbonate, and its disposal constitutes a serious environmental hazard. This study aims to the development of bio-foams from PBAT/PLA blends reinforced with bio-calcium carbonate from eggshells. Composites were obtained by melting extrusion process, blending PBAT/PLA (50/50) with 25% of bio-calcium carbonate, PBAT/PLA (50/45) with 25% of bio-calcium carbonate and 5 % of pre-irradiated PLA and PBAT/PLA (50/40) with 25% of bio-calcium carbonate and 10 % of pre-irradiated PLA. PLA was previously e-beam irradiated at 150kGy in air and used as compatibilizer agent. The composites were then extruded in a Rheomex 332p single special screw for foaming. Samples were submitted to Tensile and Compression tests, MFI, DSC, TGA, XRD and FEG/SEM, analyses.

  4. Cell adhesion monitoring of human induced pluripotent stem cell based on intrinsic molecular charges

    NASA Astrophysics Data System (ADS)

    Sugimoto, Haruyo; Sakata, Toshiya

    2014-01-01

    We have shown a simple way for real-time, quantitative, non-invasive, and non-label monitoring of human induced pluripotent stem (iPS) cell adhesion by use of a biologically coupled-gate field effect transistor (bio-FET), which is based on detection of molecular charges at cell membrane. The electrical behavior revealed quantitatively the electrical contacts of integrin-receptor at the cell membrane with RGDS peptide immobilized at the gate sensing surface, because that binding site was based on cationic α chain of integrin. The platform based on the bio-FET would provide substantial information to evaluate cell/material bio-interface and elucidate biding mechanism of adhesion molecules, which could not be interpreted by microscopic observation.

  5. Accelerating Quinoline Biodegradation and Oxidation with Endogenous Electron Donors.

    PubMed

    Bai, Qi; Yang, Lihui; Li, Rongjie; Chen, Bin; Zhang, Lili; Zhang, Yongming; Rittmann, Bruce E

    2015-10-06

    Quinoline, a recalcitrant heterocyclic compound, is biodegraded by a series of reactions that begin with mono-oxygenations, which require an intracellular electron donor. Photolysis of quinoline can generate readily biodegradable products, such as oxalate, whose bio-oxidation can generate endogenous electron donors that ought to accelerate quinoline biodegradation and, ultimately, mineralization. To test this hypothesis, we compared three protocols for the biodegradation of quinoline: direct biodegradation (B), biodegradation after photolysis of 1 h (P1h+B) or 2 h (P2h+B), and biodegradation by adding oxalate commensurate to the amount generated from photolysis of 1 h (O1+B) or 2 h (O2+B). The experimental results show that P1h+B and P2h+B accelerated quinoline biodegradation by 19% and 50%, respectively, compared to B. Protocols O1+B and O2+B also gave 19% and 50% increases, respectively. During quinoline biodegradation, its first intermediate, 2-hydroxyquinoline, accumulated gradually in parallel to quinoline loss but declined once quinoline was depleted. Mono-oxygenation of 2-hydroxyquinoline competed with mono-oxygenation of quinoline, but the inhibition was relieved when extra electrons donors were added from oxalate, whether formed by UV photolysis or added exogenously. Rapid oxalate oxidation stimulated both mono-oxygenations, which accelerated the overall quinoline oxidation that provided the bulk of the electron donor.

  6. Mercury BLASTP: Accelerating Protein Sequence Alignment

    PubMed Central

    Jacob, Arpith; Lancaster, Joseph; Buhler, Jeremy; Harris, Brandon; Chamberlain, Roger D.

    2008-01-01

    Large-scale protein sequence comparison is an important but compute-intensive task in molecular biology. BLASTP is the most popular tool for comparative analysis of protein sequences. In recent years, an exponential increase in the size of protein sequence databases has required either exponentially more running time or a cluster of machines to keep pace. To address this problem, we have designed and built a high-performance FPGA-accelerated version of BLASTP, Mercury BLASTP. In this paper, we describe the architecture of the portions of the application that are accelerated in the FPGA, and we also describe the integration of these FPGA-accelerated portions with the existing BLASTP software. We have implemented Mercury BLASTP on a commodity workstation with two Xilinx Virtex-II 6000 FPGAs. We show that the new design runs 11-15 times faster than software BLASTP on a modern CPU while delivering close to 99% identical results. PMID:19492068

  7. Acidity of biomass fast pyrolysis bio-oils

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Oasmaa, Anja; Elliott, Douglas C.; Korhonen, Jaana

    2010-12-17

    The use of the TAN method for measuring the acidity of biomass fast pyrolysis bio-oil was evaluated. Suggestions for carrying out the analysis have been made. The TAN method by ASTM D664 or D3339 can be used for measuring the acidity of fast pyrolysis bio-oils and their hydrotreating products. The main difference between the methods is that ASTM D664 is specified for higher TAN values than ASTM D3339. Special focus should be placed on the interpretation of the TAN curves because they differ significantly from those of mineral oils. The curve for bio-oils is so gentle that the automatic detectionmore » may not observe the end point properly and derivatization should be used. The acidity of fast pyrolysis bio-oils is mainly derived (60-70%) from volatile acids. Other groups of compounds in fast pyrolysis bio-oils that influence acidity include phenolics, fatty and resin acids, and hydroxy acids.« less

  8. Effect of operating parameters on bio-fuel production from waste furniture sawdust.

    PubMed

    Uzun, Basak Burcu; Kanmaz, Gülin

    2013-04-01

    Fast pyrolysis is an effective technology for conversion of biomass into energy and value-added chemicals instead of burning them directly. In this study, fast pyrolysis of waste furniture sawdust (pine sawdust) was investigated under various reaction conditions (reaction time, pyrolysis temperature, heating rate, residence time and particle size) in a tubular reactor. The optimum reaction conditions for bio-oil production was found as reaction time of 5 min, pyrolysis temperature of 500 °C, heating rate of 300 °C min(-1) under nitrogen flow rate of 400 cm(3) min(-1). At these conditions, maximum bio-oil yield was obtained as 42.09%. Pyrolysis oils were characterized by using various elemental analyses, fourier - transformation infrared (FT-IR) spectrometry and gas chromatography-mass spectrometry (GC-MS). The results of the GC-MS showed that cracking of large molecular phenolics was followed by partial conversion into phenol and alkylated phenols (45%) during the pyrolysis. According to the experimental and characterization results; the liquid product could be used as feedstock for the chemical industry or petroleum crude for refinery.

  9. STABILIZATION OF BIO-OIL TO ENABLE ITS HYDROTREATING TO PRODUCE BIOFUELS

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Wang, Huamin

    Fast pyrolysis is considered to be the simplest and most cost-effective approach to produce liquid oil (bio-oil) from biomass. Bio-oil is not suitable to substitute for petroleum as high-quality fuels and significant upgrading such as hydrotreating is required to remove oxygen, add hydrogen, and rearrange carbon backbone of bio-oil. However, the grand challenge in bio-oil hydrotreating technology is bio-oil instability, which limits the lifetime of catalyst and operation. To enable a sustainable and economically viable process for bio-oil hydrotreating, it is vital to develop effective technologies for stabilizing bio-oils. This chapter will be devoted to bio-oil stabilization. The current understatingmore » of the major cause of bio-oil instability, condensation of reactive species such as sugar, aldehydes, ketones, and phenolics, is elucidated. The reported physical and chemical methods for bio-oil stabilization are summarized in detail, with a specific focus on bio-oil catalytic hydrogenation for stabilization. The impact of stabilization on bio-oil hydrotreating is discussed as well.« less

  10. Beclometasone oral--DOR BioPharma.

    PubMed

    2007-01-01

    orBec is an oral enteric-coated tablet formulation of the corticosteroid beclometasone, which has been developed by Enteron Pharmaceuticals, a subsidiary of Corporate Technology Development (now DOR BioPharma). orBec is being developed for the treatment of gastrointestinal graft-versus-host disease (GVHD) and an NDA has been filed in the US. DOR BioPharma has also filed an MAA in Europe for the same indication.orBec is designed to reduce the need for systemic immunosuppressive drugs, thereby improving the outcome of bone marrow and stem cell transplantation.DOR BioPharma may seek a marketing partner in the US and elsewhere for orBec in GVHD and will seek a partner for other potential indications of the drug.In December 2001, Corporate Technology Development was acquired by Endorex Corporation (now DOR BioPharma). In October 1998, Enteron Pharmaceuticals (DOR BioPharma) entered into an exclusive, worldwide, royalty bearing license agreement with George B. McDonald, MD, including the right to grant sublicenses, for the rights to the intellectual property and know-how relating to orBec. In January 2007, DOR BioPharma received $US3 million under a non-binding letter of intent from Sigma-Tau Pharmaceuticals. The agreement grants Sigma-Tau an exclusive right to negotiate terms and conditions for a possible business transaction or strategic alliance regarding orBec and potentially other DOR pipeline compounds until 1 March 2007. Under the terms of the agreement, Sigma-Tau purchased $US1 million of DOR's common stock, with an additional $US2 million paid in cash. If no agreement is reached by 1 March 2007, DOR will return the $US2 million to Sigma-Tau within 60 days. DOR BioPharma received an unsolicited proposal from Cell Therapeutics, Inc. to acquire DOR BioPharma in January 2007. Because of the non-binding agreement already signed with Sigma-Tau, DOR BioPharma's board of directors cannot consider Cell Therapeutics' merger proposal at this time. orBec has been filed for

  11. Precision medicine in chronic disease management: The multiple sclerosis BioScreen.

    PubMed

    Gourraud, Pierre-Antoine; Henry, Roland G; Cree, Bruce A C; Crane, Jason C; Lizee, Antoine; Olson, Marram P; Santaniello, Adam V; Datta, Esha; Zhu, Alyssa H; Bevan, Carolyn J; Gelfand, Jeffrey M; Graves, Jennifer S; Goodin, Douglas S; Green, Ari J; von Büdingen, H-Christian; Waubant, Emmanuelle; Zamvil, Scott S; Crabtree-Hartman, Elizabeth; Nelson, Sarah; Baranzini, Sergio E; Hauser, Stephen L

    2014-11-01

    We present a precision medicine application developed for multiple sclerosis (MS): the MS BioScreen. This new tool addresses the challenges of dynamic management of a complex chronic disease; the interaction of clinicians and patients with such a tool illustrates the extent to which translational digital medicine-that is, the application of information technology to medicine-has the potential to radically transform medical practice. We introduce 3 key evolutionary phases in displaying data to health care providers, patients, and researchers: visualization (accessing data), contextualization (understanding the data), and actionable interpretation (real-time use of the data to assist decision making). Together, these form the stepping stones that are expected to accelerate standardization of data across platforms, promote evidence-based medicine, support shared decision making, and ultimately lead to improved outcomes. © 2014 American Neurological Association.

  12. BioMaS: a modular pipeline for Bioinformatic analysis of Metagenomic AmpliconS.

    PubMed

    Fosso, Bruno; Santamaria, Monica; Marzano, Marinella; Alonso-Alemany, Daniel; Valiente, Gabriel; Donvito, Giacinto; Monaco, Alfonso; Notarangelo, Pasquale; Pesole, Graziano

    2015-07-01

    Substantial advances in microbiology, molecular evolution and biodiversity have been carried out in recent years thanks to Metagenomics, which allows to unveil the composition and functions of mixed microbial communities in any environmental niche. If the investigation is aimed only at the microbiome taxonomic structure, a target-based metagenomic approach, here also referred as Meta-barcoding, is generally applied. This approach commonly involves the selective amplification of a species-specific genetic marker (DNA meta-barcode) in the whole taxonomic range of interest and the exploration of its taxon-related variants through High-Throughput Sequencing (HTS) technologies. The accessibility to proper computational systems for the large-scale bioinformatic analysis of HTS data represents, currently, one of the major challenges in advanced Meta-barcoding projects. BioMaS (Bioinformatic analysis of Metagenomic AmpliconS) is a new bioinformatic pipeline designed to support biomolecular researchers involved in taxonomic studies of environmental microbial communities by a completely automated workflow, comprehensive of all the fundamental steps, from raw sequence data upload and cleaning to final taxonomic identification, that are absolutely required in an appropriately designed Meta-barcoding HTS-based experiment. In its current version, BioMaS allows the analysis of both bacterial and fungal environments starting directly from the raw sequencing data from either Roche 454 or Illumina HTS platforms, following two alternative paths, respectively. BioMaS is implemented into a public web service available at https://recasgateway.ba.infn.it/ and is also available in Galaxy at http://galaxy.cloud.ba.infn.it:8080 (only for Illumina data). BioMaS is a friendly pipeline for Meta-barcoding HTS data analysis specifically designed for users without particular computing skills. A comparative benchmark, carried out by using a simulated dataset suitably designed to broadly represent

  13. The BioGRID interaction database: 2017 update

    PubMed Central

    Chatr-aryamontri, Andrew; Oughtred, Rose; Boucher, Lorrie; Rust, Jennifer; Chang, Christie; Kolas, Nadine K.; O'Donnell, Lara; Oster, Sara; Theesfeld, Chandra; Sellam, Adnane; Stark, Chris; Breitkreutz, Bobby-Joe; Dolinski, Kara; Tyers, Mike

    2017-01-01

    The Biological General Repository for Interaction Datasets (BioGRID: https://thebiogrid.org) is an open access database dedicated to the annotation and archival of protein, genetic and chemical interactions for all major model organism species and humans. As of September 2016 (build 3.4.140), the BioGRID contains 1 072 173 genetic and protein interactions, and 38 559 post-translational modifications, as manually annotated from 48 114 publications. This dataset represents interaction records for 66 model organisms and represents a 30% increase compared to the previous 2015 BioGRID update. BioGRID curates the biomedical literature for major model organism species, including humans, with a recent emphasis on central biological processes and specific human diseases. To facilitate network-based approaches to drug discovery, BioGRID now incorporates 27 501 chemical–protein interactions for human drug targets, as drawn from the DrugBank database. A new dynamic interaction network viewer allows the easy navigation and filtering of all genetic and protein interaction data, as well as for bioactive compounds and their established targets. BioGRID data are directly downloadable without restriction in a variety of standardized formats and are freely distributed through partner model organism databases and meta-databases. PMID:27980099

  14. Direct Bio-printing with Heterogeneous Topology Design.

    PubMed

    Ahsan, Amm Nazmul; Xie, Ruinan; Khoda, Bashir

    2017-01-01

    Bio-additive manufacturing is a promising tool to fabricate porous scaffold structures for expediting the tissue regeneration processes. Unlike the most traditional bulk material objects, the microstructures of tissue and organs are mostly highly anisotropic, heterogeneous, and porous in nature. However, modelling the internal heterogeneity of tissues/organs structures in the traditional CAD environment is difficult and oftentimes inaccurate. Besides, the de facto STL conversion of bio-models introduces loss of information and piles up more errors in each subsequent step (build orientation, slicing, tool-path planning) of the bio-printing process plan. We are proposing a topology based scaffold design methodology to accurately represent the heterogeneous internal architecture of tissues/organs. An image analysis technique is used that digitizes the topology information contained in medical images of tissues/organs. A weighted topology reconstruction algorithm is implemented to represent the heterogeneity with parametric functions. The parametric functions are then used to map the spatial material distribution. The generated information is directly transferred to the 3D bio-printer and heterogeneous porous tissue scaffold structure is manufactured without STL file. The proposed methodology is implemented to verify the effectiveness of the approach and the designed example structure is bio-fabricated with a deposition based bio-additive manufacturing system.

  15. Bio-refractory dissolved organic matter and colorants in cassava distillery wastewater: Characterization, coagulation treatment and mechanisms.

    PubMed

    Zhang, Ming; Wang, Zhou; Li, Penghui; Zhang, Hua; Xie, Li

    2017-07-01

    An important portion of organic matter and colorants still remain in the biologically treated distillery wastewater, leaving the dark brown and odorous downstream with the heavy loading of chemical oxygen demand and the potential of forming disinfection byproducts. However, those bio-recalcitrant colorants have not been clearly recognized. The current study investigated the features of the bio-refractory organic matter and colorants in a typical distillery effluent, cassava distillery wastewater; special attention was paid to their change and behaviors in the coagulation treatment following the bio-processes. The wastewater analyses denoted that the fraction of high molecular weight (1-50 kDa and >50 kDa) became predominant after the anaerobic-aerobic processes. Importantly, the lignin breakdown products, melanoidins and lignin phenols were confirmed to be the leading colored components, according to the parallel factor analysis of fluorescence excitation-emission matrixes results. Compared with lignin phenols, the former two types of colorants exhibited stronger bio-refractory activity and resulted in smaller color reduction after the aerobic treatment. Neither advanced oxidation nor adsorption could perform efficiently as post-treatment for decolorization in this study. Nevertheless, high removal of color and dissolved organic matter (∼94.0% and ∼78.3%, respectively) could be achieved by the FeCl 3 -involved coagulation under the optimal conditions. The ferric coagulant was found to preferably interact with the aromatic compounds (such as lignin derivatives) and melanoidins via either surface complexation or electric charge neutralization, or both. The findings presented herein might provide an insight into the evaluation of bio-refractory organic colorants and the Fe(III)-involved decolorization mechanisms of ethanol production wastewaters. Copyright © 2017 Elsevier Ltd. All rights reserved.

  16. PREFACE: Selected papers from the Fourth Annual q-bio Conference on Cellular Information Processing Selected papers from the Fourth Annual q-bio Conference on Cellular Information Processing

    NASA Astrophysics Data System (ADS)

    Nemenman, Ilya; Faeder, James R.; Hlavacek, William S.; Jiang, Yi; Wall, Michael E.; Zilman, Anton

    2011-10-01

    here. We have arranged the papers loosely to parallel the four pillars of q-bio: quantitative experiments, modeling, theory and tools. Quantitative experiments The single experimental paper is by Driscoll et al, 'Local and global measures of shape dynamics'. This paper challenges the usual approaches to studying the motility of organisms (and behavior, more generally) and provides a fresh look at quantification of the motion of amoebae, which allows discovery of unexpected features involved in the motion generation. Modeling The largest section of the special issue consists of five papers devoted to models of specific cellular systems. It starts with the work by Wang and Raghavachari, who address the important emerging topic of micro-RNA regulation. Next, Wu and co-authors continue their quest to understand bacterial collective motility in 'Self-organization in bacterial swarming: lessons from myxobacteria'. The next two papers, by Zhao et al and Szopa et al, deal with spatial aspects of signal transduction in the MAP kinase system and in kinase-receptor interactions, respectively. Finally, the modeling section ends with the work of Pan and Deem, who present a multi-scale differential equation and spin-glass model of recent zebrafish B cell genetic diversity experiments. Theory Papers in this section focus on general properties of molecular networks that transcend specific modeling examples. Kobayashi and Kamimura study a minimal network of chemical reactions needed to decode time-dependent environmental signals sensed through an ensemble of binary receptors. In 'Deterministic characterization of phase noise in biomolecular oscillators', Koeppl and co-authors use perturbative analysis to develop a method for computing noise effects on the dynamics of biochemical oscillations. Tools The three papers in this section describe computational and experimental tools for inference and simulation of biochemical reaction networks. The first paper, by Yang and Hlavacek, presents

  17. Boron brings big benefits to bio-based blends

    USDA-ARS?s Scientific Manuscript database

    The solution to the problems with bio-based lubrication can be approached by a combination of blending and additive strategies. However, many additives do not show efficacy when used in bio-based lubricants. Additive addition also lowers the bio-based content of the blend, which in turn limits the a...

  18. Spider Silk: Mother Nature's Bio-Superlens

    NASA Astrophysics Data System (ADS)

    Monks, James N.; Yan, Bing; Hawkins, Nicholas; Vollrath, Fritz; Wang, Zengbo

    2016-09-01

    This paper demonstrates a possible new microfiber bio near field lens that uses minor ampullate spider silk,spun from the Nephila edulis spider, to create a real time image of a surface using near field optical techniques. The microfiber bio lens is the world's first natural superlens created by exploring biological materials. The resolution of the surface image overcomes the diffraction limit, with the ability to resolve patterns at 100 nm under a standard white light source in reflection mode. This resolution offers further developments in superlens technology and paves the way for new bio optics.

  19. Branding the bio/biomedical engineering degree.

    PubMed

    Voigt, Herbert F

    2011-01-01

    The future challenges to medical and biological engineering, sometimes referred to as biomedical engineering or simply bioengineering, are many. Some of these are identifiable now and others will emerge from time to time as new technologies are introduced and harnessed. There is a fundamental issue regarding "Branding the bio/biomedical engineering degree" that requires a common understanding of what is meant by a B.S. degree in Biomedical Engineering, Bioengineering, or Biological Engineering. In this paper we address some of the issues involved in branding the Bio/Biomedical Engineering degree, with the aim of clarifying the Bio/Biomedical Engineering brand.

  20. Concentration determination of nucleic acids and proteins using the micro-volume BioSpec-nano-spectrophotometer.

    PubMed

    Sukumaran, Suja

    2011-02-17

    Nucleic acid quantitation procedures have advanced significantly in the last three decades. More and more, molecular biologists require consistent small-volume analysis of nucleic acid samples for their experiments. The BioSpec-nano provides a potential solution to the problems of inaccurate, non-reproducible results, inherent in current DNA quantitation methods, via specialized optics and a sensitive PDA detector. The BioSpec-nano also has automated functionality such that mounting, measurement, and cleaning are done by the instrument, thereby eliminating tedious, repetitive, and inconsistent placement of the fiber optic element and manual cleaning. In this study, data is presented on the quantification of DNA and protein, as well as on measurement reproducibility and accuracy. Automated sample contact and rapid scanning allows measurement in three seconds, resulting in excellent throughput. Data analysis is carried out using the built-in features of the software. The formula used for calculating DNA concentration is: Sample Concentration = DF · (OD260-OD320)· NACF (1) Where DF = sample dilution factor and NACF = nucleic acid concentration factor. The Nucleic Acid concentration factor is set in accordance with the analyte selected. Protein concentration results can be expressed as μg/mL or as moles/L by entering e280 and molecular weight values respectively. When residue values for Tyr, Trp and Cysteine (S-S bond) are entered in the e280Calc tab, the extinction coefficient values are calculated as e280 = 5500 x (Trp residues) + 1490 x (Tyr residues) + 125 x (cysteine S-S bond). The e280 value is used by the software for concentration calculation. In addition to concentration determination of nucleic acids and protein, the BioSpec-nano can be used as an ultra micro-volume spectrophotometer for many other analytes or as a standard spectrophotometer using 5 mm pathlength cells.

  1. Concentration Determination of Nucleic Acids and Proteins Using the Micro-volume Bio-spec Nano Spectrophotometer

    PubMed Central

    Sukumaran, Suja

    2011-01-01

    Nucleic Acid quantitation procedures have advanced significantly in the last three decades. More and more, molecular biologists require consistent small-volume analysis of nucleic acid samples for their experiments. The BioSpec-nano provides a potential solution to the problems of inaccurate, non-reproducible results, inherent in current DNA quantitation methods, via specialized optics and a sensitive PDA detector. The BioSpec-nano also has automated functionality such that mounting, measurement, and cleaning are done by the instrument, thereby eliminating tedious, repetitive, and inconsistent placement of the fiber optic element and manual cleaning. In this study, data is presented on the quantification of DNA and protein, as well as on measurement reproducibility and accuracy. Automated sample contact and rapid scanning allows measurement in three seconds, resulting in excellent throughput. Data analysis is carried out using the built-in features of the software. The formula used for calculating DNA concentration is: Sample Concentration = DF · (OD260-OD320)· NACF (1) Where DF = sample dilution factor and NACF = nucleic acid concentration factor. The Nucleic Acid concentration factor is set in accordance with the analyte selected1. Protein concentration results can be expressed as μg/ mL or as moles/L by entering e280 and molecular weight values respectively. When residue values for Tyr, Trp and Cysteine (S-S bond) are entered in the e280Calc tab, the extinction coefficient values are calculated as e280 = 5500 x (Trp residues) + 1490 x (Tyr residues) + 125 x (cysteine S-S bond). The e280 value is used by the software for concentration calculation. In addition to concentration determination of nucleic acids and protein, the BioSpec-nano can be used as an ultra micro-volume spectrophotometer for many other analytes or as a standard spectrophotometer using 5 mm pathlength cells. PMID:21372788

  2. Bio-Organic Optoelectronic Devices Using DNA

    NASA Astrophysics Data System (ADS)

    Singh, Thokchom Birendra; Sariciftci, Niyazi Serdar; Grote, James G.

    Biomolecular DNA, as a marine waste product from salmon processing, has been exploited as biodegradable polymeric material for photonics and electronics. For preparing high optical quality thin films of DNA, a method using DNA with cationic surfactants such as DNA-cetyltrimethylammonium, CTMA has been applied. This process enhances solubility and processing for thin film fabrication. These DNA-CTMA complexes resulted in the formation of self-assembled supramolecular films. Additionally, the molecular weight can be tailored to suit the application through sonication. It revealed that DNA-CTMA complexes were thermostable up to 230 ∘ C. UV-VIS absorption shows that these thin films have high transparency from 350 to about 1,700 nm. Due to its nature of large band gap and large dielectric constant, thin films of DNA-CTMA has been successfully used in multiple applications such as organic light emitting diodes (OLED), a cladding and host material in nonlinear optical devices, and organic field-effect transistors (OFET). Using this DNA based biopolymers as a gate dielectric layer, OFET devices were fabricated that exhibits current-voltage characteristics with low voltages as compared with using other polymer-based dielectrics. Using a thin film of DNA-CTMA based biopolymer as the gate insulator and pentacene as the organic semiconductor, we have demonstrated a bio-organic FET or BioFET in which the current was modulated over three orders of magnitude using gate voltages less than 10 V. Given the possibility to functionalise the DNA film customised for specific purposes viz. biosensing, DNA-CTMA with its unique structural, optical and electronic properties results in many applications that are extremely interesting.

  3. Introductory Molecular Orbital Theory: An Honors General Chemistry Computational Lab as Implemented Using Three-Dimensional Modeling Software

    ERIC Educational Resources Information Center

    Ruddick, Kristie R.; Parrill, Abby L.; Petersen, Richard L.

    2012-01-01

    In this study, a computational molecular orbital theory experiment was implemented in a first-semester honors general chemistry course. Students used the GAMESS (General Atomic and Molecular Electronic Structure System) quantum mechanical software (as implemented in ChemBio3D) to optimize the geometry for various small molecules. Extended Huckel…

  4. Effect of ultraviolet radiation in the photo-oxidation of High Density Polyethylene and Biodegradable Polyethylene films

    NASA Astrophysics Data System (ADS)

    Martínez-Romo, A.; González Mota, R.; Bernal, J. J. Soto; Frausto Reyes, C.; Rosales Candelas, I.

    2015-01-01

    One of the most widely used plastics in the world is the High density polyethylene (HDPE), it is a stable material due to its carbon-carbon bonds, causing their slow degradation; which is why we are looking for alternative ways to accelerate the degradation process of this polymer. An alternative is the addition of oxidized groups in its molecular structure, which results in the development of polymers susceptible to biodegradation (PE-BIO). In this paper, HDPE and PE-BIO films were exposed to UV-B radiation (320-280 nm) at different exposure times, 0-60 days. The effects of UV radiation in samples of HDPE and PE-BIO were characterized using infrared spectroscopy with attenuated total reflectance (ATR). The results show that the exposed materials undergo changes in their molecular structure, due to the infrared bands formed which corresponds to the photo-oxidation of HDPE and PE films when submitted to UV-B radiation.

  5. In vivo self-bio-imaging of tumors through in situ biosynthesized fluorescent gold nanoclusters

    NASA Astrophysics Data System (ADS)

    Wang, Jianling; Zhang, Gen; Li, Qiwei; Jiang, Hui; Liu, Chongyang; Amatore, Christian; Wang, Xuemei

    2013-01-01

    Fluorescence imaging in vivo allows non-invasive tumor diagnostic thus permitting a direct monitoring of cancer therapies progresses. It is established herein that fluorescent gold nanoclusters are spontaneously biosynthesized by cancerous cell (i.e., HepG2, human hepatocarcinoma cell line; K562, leukemia cell line) incubated with micromolar chloroauric acid solutions, a biocompatible molecular Au(III) species. Gold nanoparticles form by Au(III) reduction inside cells cytoplasms and ultimately concentrate around their nucleoli, thus affording precise cell imaging. Importantly, this does not occur in non-cancerous cells, as evidenced with human embryo liver cells (L02) used as controls. This dichotomy is exploited for a new strategy for in vivo self-bio-imaging of tumors. Subcutaneous injections of millimolar chloroauric acid solution near xenograft tumors of the nude mouse model of hepatocellular carcinoma or chronic myeloid leukemia led to efficient biosynthesis of fluorescent gold nanoclusters without significant dissemination to the surrounding normal tissues, hence allowing specific fluorescent self-bio-marking of the tumors.

  6. Nanoblinker: Brownian Motion Powered Bio-Nanomachine for FRET Detection of Phagocytic Phase of Apoptosis

    PubMed Central

    Minchew, Candace L.; Didenko, Vladimir V.

    2014-01-01

    We describe a new type of bio-nanomachine which runs on thermal noise. The machine is solely powered by the random motion of water molecules in its environment and does not ever require re-fuelling. The construct, which is made of DNA and vaccinia virus topoisomerase protein, can detect DNA damage by employing fluorescence. It uses Brownian motion as a cyclic motor to continually separate and bring together two types of fluorescent hairpins participating in FRET. This bio-molecular oscillator is a fast and specific sensor of 5′OH double-strand DNA breaks present in phagocytic phase of apoptosis. The detection takes 30 s in solution and 3 min in cell suspensions. The phagocytic phase is critical for the effective execution of apoptosis as it ensures complete degradation of the dying cells’ DNA, preventing release of pathological, viral and tumor DNA and self-immunization. The construct can be used as a smart FRET probe in studies of cell death and phagocytosis. PMID:25268504

  7. Quercetin as natural stabilizing agent for bio-polymer

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Morici, Elisabetta; Arrigo, Rossella; Dintcheva, Nadka Tzankova

    The introduction of antioxidants in polymers is the main way to prevent or delay the degradation process. In particular natural antioxidants receive attention in the food industry also because of their presumed safety. In this work bio-polymers, i.e. a commercial starch-based polymer (Mater-Bi®) and a bio-polyester (PLA), and a bio-polyether (PEO) were additivated with quercetin, a natural flavonoid antioxidants, in order to formulate bio-based films for ecosustainable packaging and outdoor applications. The photo-oxidation behavior of unstabilized and quercetin stabilized films was analyzed and compared with the behavior of films additivated with a commercial synthetic light stabilizer. The quercetin is ablemore » to slow down the photo-degradation rate of all bio-polymeric films investigated in similar way to the synthetic stabilizer.« less

  8. Quercetin as natural stabilizing agent for bio-polymer

    NASA Astrophysics Data System (ADS)

    Morici, Elisabetta; Arrigo, Rossella; Dintcheva, Nadka Tzankova

    2014-05-01

    The introduction of antioxidants in polymers is the main way to prevent or delay the degradation process. In particular natural antioxidants receive attention in the food industry also because of their presumed safety. In this work bio-polymers, i.e. a commercial starch-based polymer (Mater-Bi®) and a bio-polyester (PLA), and a bio-polyether (PEO) were additivated with quercetin, a natural flavonoid antioxidants, in order to formulate bio-based films for ecosustainable packaging and outdoor applications. The photo-oxidation behavior of unstabilized and quercetin stabilized films was analyzed and compared with the behavior of films additivated with a commercial synthetic light stabilizer. The quercetin is able to slow down the photo-degradation rate of all bio-polymeric films investigated in similar way to the synthetic stabilizer.

  9. Tracing molecular dephasing in biological tissue

    NASA Astrophysics Data System (ADS)

    Mokim, M.; Carruba, C.; Ganikhanov, F.

    2017-10-01

    We demonstrate the quantitative spectroscopic characterization and imaging of biological tissue using coherent time-domain microscopy with a femtosecond resolution. We identify tissue constituents and perform dephasing time (T2) measurements of characteristic Raman active vibrations. This was shown in subcutaneous mouse fat embedded within collagen rich areas of the dermis and the muscle connective tissue. The demonstrated equivalent spectral resolution (<0.3 cm-1) is an order of magnitude better compared to commonly used frequency-domain methods for characterization of biological media. This provides with the important dimensions and parameters in biological media characterization and can become an effective tool in detecting minute changes in the bio-molecular composition and environment that is critical for molecular level diagnosis.

  10. Bio-diatomite dynamic membrane reactor for micro-polluted surface water treatment.

    PubMed

    Chu, Huaqiang; Cao, Dawen; Dong, Bingzhi; Qiang, Zhimin

    2010-03-01

    This work investigated the feasibility of treating micro-polluted surface water for drinking water production with a bio-diatomite dynamic membrane reactor (BDDMR) at lab-scale in continuous-flow mode. Results indicate that the BDDMR was effective in removing COD(Mn), DOC, UV(254), NH(3)-N and trihalomethanes' formation potential (THMFP) at a hydraulic retention time (HRT) of 3.5h due to its high concentrations of mixed liquor suspended solids (MLSS) and mixed liquor volatile suspended solids (MLVSS). The removal of pollutants was mainly ascribed to microbial degradation in BDDMR because the dynamic membrane alone was much less effective in pollutant removal. Though the diatomite particles (5-20microm) were much smaller in size than the aperture of the stainless steel support mesh (74microm), microorganisms and their extracellular polymer substances could bind these particles tightly to form bio-diatomite particles which were completely retained by the support mesh. The analysis of molecular weight (MW) distribution by gel permeation chromatography (GPC) shows that the BDDMR could effectively remove the hydrophilic fraction of dissolved organic materials present in the raw water. Copyright 2009 Elsevier Ltd. All rights reserved.

  11. Creating Perfused Functional Vascular Channels Using 3D Bio-Printing Technology

    PubMed Central

    Lee, Vivian K.; Kim, Diana Y.; Ngo, Haygan; Lee, Young; Seo, Lan; Yoo, Seung-Schik; Vincent, Peter A.; Dai, Guohao

    2014-01-01

    We developed a methodology using 3D bio-printing technology to create a functional in vitro vascular channel with perfused open lumen using only cells and biological matrices. The fabricated vasculature has a tight, confluent endothelium lining, presenting barrier function for both plasma protein and high-molecular weight dextran molecule. The fluidic vascular channel is capable of supporting the viability of tissue up to 5mm in distance at 5 million cells/mL density under the physiological flow condition. In static-cultured vascular channels, active angiogenic sprouting from the vessel surface was observed whereas physiological flow strongly suppressed this process. Gene expression analysis were reported in this study to show the potential of this vessel model in vascular biology research. The methods have great potential in vascularized tissue fabrication using 3D bio-printing technology as the vascular channel is simultaneously created while cells and matrix are printed around the channel in desired 3D patterns. It can also serve as a unique experimental tool for investigating fundamental mechanisms of vascular remodeling with extracellular matrix and maturation process under 3D flow condition. PMID:24965886

  12. A study of a new TSM bio-mimetic sensor using a molecularly imprinted polymer coating and its application for the determination of nicotine in human serum and urine.

    PubMed

    Tan, Y; Yin, J; Liang, C; Peng, H; Nie, L; Yao, S

    2001-03-01

    A new bio-mimetic quartz crystal thickness-shear-mode (TSM) sensor, using an imprinted polymer coating as the sensitive material, has been fabricated and applied to the determination of nicotine (NIC) in human serum and urine. The molecularly imprinted polymer (MIP) was synthesized using NIC as the template molecule and methacrylic acid (MAA) as the functional monomer. The sensor showed high selectivity and a sensitive response to NIC in aqueous system. The linear response range of the sensor was between 5.0 x 10(-8) and 1.0 x 10(-4) M with a detection limit of 2.5 x 10(-8) M. The viscoelasticity of the coating in the air and in liquid has been studied by the impedance spectrum. The MIP sensor was stable and exhibited effective reproducibility. Satisfactory results were achieved in the detection of the real samples.

  13. A Survey of Business Trends at BioOne Publishing Partners and its Implications for BioOne

    ERIC Educational Resources Information Center

    Carpenter, Todd A.; Joseph, Heather; Waltham, Mary

    2004-01-01

    This paper describes a survey of BioOne participating publishers that was conducted during the fall of 2003. In that survey, BioOne collected data from 18 not-for-profit publishers on circulation levels, scholarly output in terms of pages and articles produced, revenues, and expenditures. From eight of the publishers, complete profit, loss, and…

  14. Trihalomethanes (THMs) precursor fractions removal by coagulation and adsorption for bio-treated municipal wastewater: Molecular weight, hydrophobicity/hydrophily and fluorescence.

    PubMed

    Han, Qi; Yan, Han; Zhang, Feng; Xue, Nan; Wang, Yan; Chu, Yongbao; Gao, Baoyu

    2015-10-30

    Due to concerns over health risk of disinfection byproducts (DBPs), removal of trihalomethanes (THMs) precursor from bio-treated wastewater by coagulation and adsorption was investigated in this study. Ultrafiltration (UF) membranes and nonionic resins were applied to fractionate THMs precursor into various molecular weight (MW) fractions and hydrophobic/hydrophilic fractions. Characteristics of coagulated water and adsorbed water were evaluated by the three-dimensional excitation and emission matrix (3DEEM) fluorescence spectroscopy. Results showed that coagulation and adsorption were suitable for removing different hydrophobic/hydrophilic and fluorescent fractions. Coagulation decreased THMs concentration in hydrophobic acids (HoA) fraction from 59 μg/L to 39 μg/L, while the lowest THMs concentration (9 μg/L) in hydrophilic substances (HiS) fraction was obtained in adsorbed water. However, both coagulation and adsorption were ineffective for removing fractions with MW<5 kDa. Although coagulation and adsorption processes could reduce THMs formation, some specific THMs formation potential (STHMFP) in residual dissolved organic matter (DOM) fractions increased in this study. Hydrophobic acid and hydrophilic fractions increased after coagulation treatment, and low MW and hydrophobic fractions increased after adsorption treatment. In addition, active carbon adsorbed more organic matter than coagulant, but brominated disinfection byproducts (Br-DBPs) in adsorbed water turned to the major THMs species after chlorination. Copyright © 2015 Elsevier B.V. All rights reserved.

  15. Source and Biological Response of Biochar Organic Compounds Released into Water; Relationships with Bio-Oil Composition and Carbonization Degree.

    PubMed

    Ghidotti, Michele; Fabbri, Daniele; Mašek, Ondřej; Mackay, Colin Logan; Montalti, Marco; Hornung, Andreas

    2017-06-06

    Water-soluble organic compounds (WSOCs) were extracted from corn stalk biochar produced at increasing pyrolysis temperatures (350-650 °C) and from the corresponding vapors, collected as bio-oil. WSOCs were characterized by gas chromatography (semivolatile fraction), negative electron spray ionization high resolution mass spectrometry (hydrophilic fraction) and fluorescence spectroscopy. The pattern of semivolatile WSOCs in bio-oil was dominated by aromatic products from lignocellulose, while in biochar was featured by saturated carboxylic acids from hemi/cellulose and lipids with concentrations decreasing with decreasing H/C ratios. Hydrophilic species in poorly carbonized biochar resembled those in bio-oil, but the increasing charring intensity caused a marked reduction in the molecular complexity and degree of aromaticity. Differences in the fluorescence spectra were attributed to the predominance of fulvic acid-like structures in biochar and lignin-like moieties in bio-oil. The divergence between pyrolysis vapors and biochar in the distribution of WSOCs with increasing carbonization was explained by the hydrophobic carbonaceous matrix acting like a filter favoring the release into water of carboxylic and fulvic acid-like components. The formation of these structures was confirmed in biochar produced by pilot plant pyrolysis units. Biochar affected differently shoot and root length of cress seedlings in germination tests highlighting its complex role on plant growth.

  16. Bio-microfluidics: biomaterials and biomimetic designs.

    PubMed

    Domachuk, Peter; Tsioris, Konstantinos; Omenetto, Fiorenzo G; Kaplan, David L

    2010-01-12

    Bio-microfluidics applies biomaterials and biologically inspired structural designs (biomimetics) to microfluidic devices. Microfluidics, the techniques for constraining fluids on the micrometer and sub-micrometer scale, offer applications ranging from lab-on-a-chip to optofluidics. Despite this wealth of applications, the design of typical microfluidic devices imparts relatively simple, laminar behavior on fluids and is realized using materials and techniques from silicon planar fabrication. On the other hand, highly complex microfluidic behavior is commonplace in nature, where fluids with nonlinear rheology flow through chaotic vasculature composed from a range of biopolymers. In this Review, the current state of bio-microfluidic materials, designs and applications are examined. Biopolymers enable bio-microfluidic devices with versatile functionalization chemistries, flexibility in fabrication, and biocompatibility in vitro and in vivo. Polymeric materials such as alginate, collagen, chitosan, and silk are being explored as bulk and film materials for bio-microfluidics. Hydrogels offer options for mechanically functional devices for microfluidic systems such as self-regulating valves, microlens arrays and drug release systems, vital for integrated bio-microfluidic devices. These devices including growth factor gradients to study cell responses, blood analysis, biomimetic capillary designs, and blood vessel tissue culture systems, as some recent examples of inroads in the field that should lead the way in a new generation of microfluidic devices for bio-related needs and applications. Perhaps one of the most intriguing directions for the future will be fully implantable microfluidic devices that will also integrate with existing vasculature and slowly degrade to fully recapitulate native tissue structure and function, yet serve critical interim functions, such as tissue maintenance, drug release, mechanical support, and cell delivery.

  17. Bio and health informatics meets cloud : BioVLab as an example.

    PubMed

    Chae, Heejoon; Jung, Inuk; Lee, Hyungro; Marru, Suresh; Lee, Seong-Whan; Kim, Sun

    2013-01-01

    The exponential increase of genomic data brought by the advent of the next or the third generation sequencing (NGS) technologies and the dramatic drop in sequencing cost have driven biological and medical sciences to data-driven sciences. This revolutionary paradigm shift comes with challenges in terms of data transfer, storage, computation, and analysis of big bio/medical data. Cloud computing is a service model sharing a pool of configurable resources, which is a suitable workbench to address these challenges. From the medical or biological perspective, providing computing power and storage is the most attractive feature of cloud computing in handling the ever increasing biological data. As data increases in size, many research organizations start to experience the lack of computing power, which becomes a major hurdle in achieving research goals. In this paper, we review the features of publically available bio and health cloud systems in terms of graphical user interface, external data integration, security and extensibility of features. We then discuss about issues and limitations of current cloud systems and conclude with suggestion of a biological cloud environment concept, which can be defined as a total workbench environment assembling computational tools and databases for analyzing bio/medical big data in particular application domains.

  18. Challenging developments in three decades of accelerator mass spectrometry at ETH: from large particle accelerators to table size instruments.

    PubMed

    Suter, Martin

    2010-01-01

    Accelerator mass spectrometry (AMS) was invented for the detection of radiocarbon at natural isotopic concentrations (10(-12) to 10(-15)) more than 30 years ago. Meanwhile this method has also been applied for the analysis of many other long-lived radioisotopes, which are found at very low concentrations. The first investigations were made at large tandem accelerators originally built for nuclear physics research and operating at voltages of 6-12 MV. Today dedicated instruments are mostly used for AMS, which are optimized for associated applications. In the past 15 years, a new generation of much smaller instruments has been developed. For many years it was believed that accelerators with voltages of 2 MV or higher are needed to eliminate the molecular interferences. At these energies the ions are predominantly stripped to charge state 3+, thereby removing the binding electrons of the molecules. In contrast, the new compact facilities use 1+ or 2+ ions. In this case the molecular destruction process is based on molecule-atom collisions in the gas cell. The cross sections for this destruction are sufficiently large that the intensity of molecular components such as (12)CH(2) and (13)CH can be reduced by 10 orders of magnitude. These new facilities can be built much smaller due to the lower energies. Universal instruments providing analysis for many isotopes over the whole range of periodic table have a space requirement of about 4 x 6 m(2); dedicated radiocarbon facilities based on a 200 kV accelerator have a footprint of about 2.5 x 3 m(2). This smallest category of instruments use special technologies: The high voltage terminal with the gas stripper canal is vacuum insulated and the gas is pumped to ground potential through a ceramic pipe. A conventional 200 kV power supply provides the terminal voltage from outside. A review of this new generation of compact AMS facilities is given. Design considerations and performance of these new instruments will be presented

  19. Bio-oil transport by pipeline: a techno-economic assessment.

    PubMed

    Pootakham, Thanyakarn; Kumar, Amit

    2010-09-01

    Bio-oil, produced by fast pyrolysis of biomass, has high energy density compared to 'as received' biomass. The study assesses and compares the cost of transportation ($/liter of bio-oil) of bio-oil by pipeline and truck. The fixed and variable cost components of transportation of bio-oil at a pipeline capacity of 560 m(3)/day and to a distance of 100 km are 0.0423$/m(3) and 0.1201$/m(3)/km, respectively. Pipeline transportation of bio-oil costs less than transportation by liquid tank truck (load capacity 30 m(3)) and super B-train trailer (load capacity 60 m(3)) above pipeline capacities of 1000 and 1700 m(3)/day, respectively. When transportation distance is greater than 100 km, bio-oil must be heated at booster stations. When transporting bio-oil by pipeline to a distance of 400 km, minimum pipeline capacities of 1150 and 2000 m(3)/day are required to compete economically with liquid tank trucks and super B-train tank trailers, respectively. Copyright 2010 Elsevier Ltd. All rights reserved.

  20. Towards a Coupled Vortex Particle and Acoustic Boundary Element Solver to Predict the Noise Production of Bio-Inspired Propulsion

    NASA Astrophysics Data System (ADS)

    Wagenhoffer, Nathan; Moored, Keith; Jaworski, Justin

    2016-11-01

    The design of quiet and efficient bio-inspired propulsive concepts requires a rapid, unified computational framework that integrates the coupled fluid dynamics with the noise generation. Such a framework is developed where the fluid motion is modeled with a two-dimensional unsteady boundary element method that includes a vortex-particle wake. The unsteady surface forces from the potential flow solver are then passed to an acoustic boundary element solver to predict the radiated sound in low-Mach-number flows. The use of the boundary element method for both the hydrodynamic and acoustic solvers permits dramatic computational acceleration by application of the fast multiple method. The reduced order of calculations due to the fast multipole method allows for greater spatial resolution of the vortical wake per unit of computational time. The coupled flow-acoustic solver is validated against canonical vortex-sound problems. The capability of the coupled solver is demonstrated by analyzing the performance and noise production of an isolated bio-inspired swimmer and of tandem swimmers.

  1. Probing the structure and function of biopolymer-carbon nanotube hybrids with molecular dynamics

    NASA Astrophysics Data System (ADS)

    Johnson, Robert R.

    2009-12-01

    Nanoscience deals with the characterization and manipulation of matter on the atomic/molecular size scale in order to deepen our understanding of condensed matter and develop revolutionary technology. Meeting the demands of the rapidly advancing nanotechnological frontier requires novel, multifunctional nanoscale materials. Among the most promising nanomaterials to fulfill this need are biopolymer-carbon nanotube hybrids (Bio-CNT). Bio-CNT consists of a single-walled carbon nanotube (CNT) coated with a self-assembled layer of biopolymers such as DNA or protein. Experiments have demonstrated that these nanomaterials possess a wide range of technologically useful properties with applications in nanoelectronics, medicine, homeland security, environmental safety and microbiology. However, a fundamental understanding of the self-assembly mechanics, structure and energetics of Bio-CNT is lacking. The objective of this thesis is to address this deficiency through molecular dynamics (MD) simulation, which provides an atomic-scale window into the behavior of this unique nanomaterial. MD shows that Bio-CNT composed of single-stranded DNA (ssDNA) self-assembles via the formation of high affinity contacts between DNA bases and the CNT sidewall. Calculation of the base-CNT binding free energy by thermodynamic integration reveals that these contacts result from the attractive pi--pi stacking interaction. Binding affinities follow the trend G > A > T > C. MD reveals that long ssDNA sequences are driven into a helical wrapping about CNT with a sub-10 nm pitch by electrostatic and torsional interactions in the backbone. A large-scale replica exchange molecular dynamics simulation reveals that ssDNA-CNT hybrids are disordered. At room temperature, ssDNA can reside in several low-energy conformations that contain a sequence-specific arrangement of bases detached from CNT surface. MD demonstrates that protein-CNT hybrids composed of the Coxsackie-adenovirus receptor are biologically

  2. Are Anxiety Disorders Associated with Accelerated Aging? A Focus on Neuroprogression

    PubMed Central

    Perna, Giampaolo; Iannone, Giuseppe; Alciati, Alessandra; Caldirola, Daniela

    2016-01-01

    Anxiety disorders (AnxDs) are highly prevalent throughout the lifespan, with detrimental effects on daily-life functioning, somatic health, and quality of life. An emerging perspective suggested that AnxDs may be associated with accelerated aging. In this paper, we explored the association between AnxDs and hallmarks of accelerated aging, with a specific focus on neuroprogression. We reviewed animal and human findings that suggest an overlap between processes of impaired neurogenesis, neurodegeneration, structural, functional, molecular, and cellular modifications in AnxDs, and aging. Although this research is at an early stage, our review suggests a link between anxiety and accelerated aging across multiple processes involved in neuroprogression. Brain structural and functional changes that accompany normal aging were more pronounced in subjects with AnxDs than in coevals without AnxDs, including reduced grey matter density, white matter alterations, impaired functional connectivity of large-scale brain networks, and poorer cognitive performance. Similarly, molecular correlates of brain aging, including telomere shortening, Aβ accumulation, and immune-inflammatory and oxidative/nitrosative stress, were overrepresented in anxious subjects. No conclusions about causality or directionality between anxiety and accelerated aging can be drawn. Potential mechanisms of this association, limitations of the current research, and implications for treatments and future studies are discussed. PMID:26881136

  3. Bio-objects’ political capacity: a research agenda

    PubMed Central

    Maeseele, Pieter; Hendrickx, Kim; Pavone, Vincenzo; Van Hoyweghen, Ine

    2013-01-01

    This article explores the merits of foregrounding the dichotomy of politicization vs de-politicization for our understanding of bio-objects in order to study their production, circulation, and governance in European societies. By asking how bio-objects are configured in science, policy, public, and media discourses and practices, we focus on the role of socio-technical configurations in generating political relations. The bio-object thereby serves as an entry point to approach and conceptualize “the political” in an innovative way. PMID:23630150

  4. Acceleration modules in linear induction accelerators

    NASA Astrophysics Data System (ADS)

    Wang, Shao-Heng; Deng, Jian-Jun

    2014-05-01

    The Linear Induction Accelerator (LIA) is a unique type of accelerator that is capable of accelerating kilo-Ampere charged particle current to tens of MeV energy. The present development of LIA in MHz bursting mode and the successful application into a synchrotron have broadened LIA's usage scope. Although the transformer model is widely used to explain the acceleration mechanism of LIAs, it is not appropriate to consider the induction electric field as the field which accelerates charged particles for many modern LIAs. We have examined the transition of the magnetic cores' functions during the LIA acceleration modules' evolution, distinguished transformer type and transmission line type LIA acceleration modules, and re-considered several related issues based on transmission line type LIA acceleration module. This clarified understanding should help in the further development and design of LIA acceleration modules.

  5. Bio-tribology.

    PubMed

    Dowson, Duncan

    2012-01-01

    It is now forty six years since the separate topics of friction, lubrication, wear and bearing design were integrated under the title 'Tribology' [Department of Education and Science, Lubrication (Tribology) Education and Research. A Report on the Present Position and Industry's Needs, HMSO, London, 1966]. Significant developments have been reported in many established and new aspects of tribology during this period. The subject has contributed to improved performance of much familiar equipment, such as reciprocating engines, where there have been vast improvements in engine reliability and efficiency. Nano-tribology has been central to remarkable advances in information processing and digital equipment. Shortly after widespread introduction of the term tribology, integration with biology and medicine prompted rapid and extensive interest in the fascinating sub-field now known as Bio-tribology [D. Dowson and V. Wright, Bio-tribology, in The Rheology of Lubricants, ed. T. C. Davenport, Applied Science Publishers, Barking, 1973, pp. 81-88]. An outline will be given of some of the developments in the latter field.

  6. Selectively improving the bio-oil quality by catalytic fast pyrolysis of heavy-metal-polluted biomass: take copper (Cu) as an example.

    PubMed

    Liu, Wu-Jun; Tian, Ke; Jiang, Hong; Zhang, Xue-Song; Ding, Hong-Sheng; Yu, Han-Qing

    2012-07-17

    Heavy-metal-polluted biomass derived from phytoremediation or biosorption is widespread and difficult to be disposed of. In this work, simultaneous conversion of the waste woody biomass into bio-oil and recovery of Cu in a fast pyrolysis reactor were investigated. The results show that Cu can effectively catalyze the thermo-decomposition of biomass. Both the yield and high heating value (HHV) of the Cu-polluted fir sawdust biomass (Cu-FSD) derived bio-oil are significantly improved compared with those of the fir sawdust (FSD) derived bio-oil. The results of UV-vis and (1)H NMR spectra of bio-oil indicate pyrolytic lignin is further decomposed into small-molecular aromatic compounds by the catalysis of Cu, which is in agreement with the GC-MS results that the fractions of C7-C10 compounds in the bio-oil significantly increase. Inductively coupled plasma-atomic emission spectrometry, X-ray diffraction, and X-ray photoelectron spectroscopy analyses of the migration and transformation of Cu in the fast pyrolysis process show that more than 91% of the total Cu in the Cu-FSD is enriched in the char in the form of zerovalent Cu with a face-centered cubic crystalline phase. This study gives insight into catalytic fast pyrolysis of heavy metals, and demonstrates the technical feasibility of an eco-friendly process for disposal of heavy-metal-polluted biomass.

  7. Lateral ridge augmentation with Bio-Oss alone or Bio-Oss mixed with particulate autogenous bone graft: a systematic review.

    PubMed

    Aludden, H C; Mordenfeld, A; Hallman, M; Dahlin, C; Jensen, T

    2017-08-01

    The objective of this systematic review was to test the hypothesis of no difference in implant treatment outcomes when using Bio-Oss alone or Bio-Oss mixed with particulate autogenous bone grafts for lateral ridge augmentation. A search of the MEDLINE, Cochrane Library, and Embase databases in combination with a hand-search of relevant journals was conducted. Human studies published in English from 1 January 1990 to 1 May 2016 were included. The search provided 337 titles and six studies fulfilled the inclusion criteria. Considerable variation prevented a meta-analysis from being performed. The two treatment modalities have never been compared within the same study. Non-comparative studies demonstrated a 3-year implant survival of 96% with 50% Bio-Oss mixed with 50% autogenous bone graft. Moreover, Bio-Oss alone or Bio-Oss mixed with autogenous bone graft seems to increase the amount of newly formed bone as well as the width of the alveolar process. Within the limitations of this systematic review, lateral ridge augmentation with Bio-Oss alone or in combination with autogenous bone graft seems to induce newly formed bone and increase the width of the alveolar process, with high short-term implant survival. However, long-term studies comparing the two treatment modalities are needed before final conclusions can be drawn. Copyright © 2017 International Association of Oral and Maxillofacial Surgeons. Published by Elsevier Ltd. All rights reserved.

  8. Use of Bio-Amp, a commercial bio-additive for the treatment of grease trap wastewater containing fat, oil, and grease.

    PubMed

    Tang, Hao L; Xie, Yuefeng F; Chen, Yen-Chih

    2012-11-01

    This research investigated the application of Bio-Amp, a commercial bio-additive for the treatment of fat, oil, and grease (FOG) in a grease trap, and evaluated potential impacts of treated effluent on downstream collection system and treatment processes. Results show that after Bio-Amp treatment, FOG deposit formation was reduced by 40%, implicating a potential reduction of sewer line blockages. Chemical oxygen demand (COD), total nitrogen (TN), total phosphorus (TP) and total fatty acids were reduced by 39%, 33%, 56%, and 59%, respectively, which represents an overall loading reduction of 9% COD, 5% TN and 40% TP received by the treatment plant from all the dining halls. On the other hand, readily biodegradable COD fractions significantly increased, which implies a potential improvement on Bio-P removal. Overall, the results showed that application of Bio-Amp in grease trap provides potential reduction of sewer line blockages, and can also alleviate downstream treatment burden. Copyright © 2012 Elsevier Ltd. All rights reserved.

  9. Israel Marine Bio-geographic Database (ISRAMAR-BIO)

    NASA Astrophysics Data System (ADS)

    Greengrass, Eyal; Krivenko, Yevgeniya; Ozer, Tal; Ben Yosef, Dafna; Tom, Moshe; Gertman, Isaac

    2015-04-01

    The knowledge of the space/time variations of species is the basis for any ecological investigations. While historical observations containing integral concentrations of biological parameters (chlorophyll, abundance, biomass…) are organized partly in ISRAMAR Cast Database, the taxon-specific data collected in Israel has not been sufficiently organized. This has been hindered by the lack of standards, variability of methods and complexity of biological data formalization. The ISRAMAR-BIO DB was developed to store various types of historical and future available information related to marine species observations and related metadata. Currently the DB allows to store biological data acquired by the following sampling devices such as: van veer grab, box corer, sampling bottles, nets (plankton, trawls and fish), quadrates, and cameras. The DB's logical unit is information regarding a specimen (taxa name, barcode, image), related attributes (abundance, size, age, contaminants…), habitat description, sampling device and method, time and space of sampling, responsible organization and scientist, source of information (cruise, project and publication). The following standardization of specimen and attributes naming were implemented: Taxonomy according to World Register of Marine Species (WoRMS: http://www.marinespecies.org). Habitat description according to Coastal and Marine Ecological Classification Standards (CMECS: http://www.cmecscatalog.org) Parameter name; Unit; Device name; Developmental stage; Institution name; Country name; Marine region according to SeaDataNet Vocabularies (http://www.seadatanet.org/Standards-Software/Common-Vocabularies). This system supports two types of data submission procedures, which support the above stated data structure. The first is a downloadable excel file with drop-down fields based on the ISRAMAR-BIO vocabularies. The file is filled and uploaded online by the data contributor. Alternatively, the same dataset can be assembled by

  10. BioBrick assembly standards and techniques and associated software tools.

    PubMed

    Røkke, Gunvor; Korvald, Eirin; Pahr, Jarle; Oyås, Ove; Lale, Rahmi

    2014-01-01

    The BioBrick idea was developed to introduce the engineering principles of abstraction and standardization into synthetic biology. BioBricks are DNA sequences that serve a defined biological function and can be readily assembled with any other BioBrick parts to create new BioBricks with novel properties. In order to achieve this, several assembly standards can be used. Which assembly standards a BioBrick is compatible with, depends on the prefix and suffix sequences surrounding the part. In this chapter, five of the most common assembly standards will be described, as well as some of the most used assembly techniques, cloning procedures, and a presentation of the available software tools that can be used for deciding on the best method for assembling of different BioBricks, and searching for BioBrick parts in the Registry of Standard Biological Parts database.

  11. Alkaline hydrothermal liquefaction of swine carcasses to bio-oil

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zheng, Ji-Lu, E-mail: triace@163.com; Zhu, Ming-Qiang; Wu, Hai-tang

    Highlights: • Swine carcasses can be converted to bio-oil by alkaline hydrothermal liquefaction. • It seems that the use of the bio-oil for heat or CHP is technically suitable. • Some valuable chemicals were found in the bio-oils. • The bio-oil and the solid residue constituted an energy efficiency of 93.63% for the feedstock. • The solid residue can be used as a soil amendment, to sequester C and for preparing activated carbon. - Abstract: It is imperative that swine carcasses are disposed of safely, practically and economically. Alkaline hydrothermal liquefaction of swine carcasses to bio-oil was performed. Firstly, themore » effects of temperature, reaction time and pH value on the yield of each liquefaction product were determined. Secondly, liquefaction products, including bio-oil and solid residue, were characterized. Finally, the energy recovery ratio (ERR), which was defined as the energy of the resultant products compared to the energy input of the material, was investigated. Our experiment shows that reaction time had certain influence on the yield of liquefaction products, but temperature and pH value had bigger influence on the yield of liquefaction products. Yields of 62.2 wt% bio-oil, having a high heating value of 32.35 MJ/kg and a viscosity of 305cp, and 22 wt% solid residue were realized at a liquefaction temperature of 250 °C, a reaction time of 60 min and a pH value of 9.0. The bio-oil contained up to hundreds of different chemical components that may be classified according to functional groups. Typical compound classes in the bio-oil were hydrocarbons, organic acids, esters, ketones and heterocyclics. The energy recovery ratio (ERR) reached 93.63%. The bio-oil is expected to contribute to fossil fuel replacement in stationary applications, including boilers and furnaces, and upgrading processes for the bio-oil may be used to obtain liquid transport fuels.« less

  12. Hydroprocessed Esters and Fatty Acids (HEFA) Bio-Based Jet Fuels: Sensory Irritation Study and Human Health Hazard Assessment

    DTIC Science & Technology

    2013-06-30

    AFRL-RH-FS-TR-2014-0001 Hydroprocessed Esters and Fatty Acids (HEFA) Bio -Based Jet Fuels: Sensory Irritation Study and Human Health Hazard...Karen L. Mumy Brian A. Wong R. Arden James James Reboulet Brian Sharits Michael Grimm Nathan Gargas Naval Medical Research Unit - Dayton...Wright-Patterson AFB OH Richard C. Striebich AFRL/RQTF Wright-Patterson AFB OH David R. Mattie Bioeffects Division Molecular Bioeffects Branch

  13. Security enhanced BioEncoding for protecting iris codes

    NASA Astrophysics Data System (ADS)

    Ouda, Osama; Tsumura, Norimichi; Nakaguchi, Toshiya

    2011-06-01

    Improving the security of biometric template protection techniques is a key prerequisite for the widespread deployment of biometric technologies. BioEncoding is a recently proposed template protection scheme, based on the concept of cancelable biometrics, for protecting biometric templates represented as binary strings such as iris codes. The main advantage of BioEncoding over other template protection schemes is that it does not require user-specific keys and/or tokens during verification. Besides, it satisfies all the requirements of the cancelable biometrics construct without deteriorating the matching accuracy. However, although it has been shown that BioEncoding is secure enough against simple brute-force search attacks, the security of BioEncoded templates against more smart attacks, such as record multiplicity attacks, has not been sufficiently investigated. In this paper, a rigorous security analysis of BioEncoding is presented. Firstly, resistance of BioEncoded templates against brute-force attacks is revisited thoroughly. Secondly, we show that although the cancelable transformation employed in BioEncoding might be non-invertible for a single protected template, the original iris code could be inverted by correlating several templates used in different applications but created from the same iris. Accordingly, we propose an important modification to the BioEncoding transformation process in order to hinder attackers from exploiting this type of attacks. The effectiveness of adopting the suggested modification is validated and its impact on the matching accuracy is investigated empirically using CASIA-IrisV3-Interval dataset. Experimental results confirm the efficacy of the proposed approach and show that it preserves the matching accuracy of the unprotected iris recognition system.

  14. Rotating fiber array molecular driver and molecular momentum transfer device constructed therewith

    DOEpatents

    Milleron, Norman

    1983-01-01

    A rotating fiber array molecular driver is disclosed which includes a magnetically suspended and rotated central hub to which is attached a plurality of elongated fibers extending radially therefrom. The hub is rotated so as to straighten and axially extend the fibers and to provide the fibers with a tip speed which exceeds the average molecular velocity of fluid molecules entering between the fibers. Molecules colliding with the sides of the rotating fibers are accelerated to the tip speed of the fiber and given a momentum having a directional orientation within a relatively narrow distribution angle at a point radially outward of the hub, which is centered and peaks at the normal to the fiber sides in the direction of fiber rotation. The rotating fiber array may be used with other like fiber arrays or with other stationary structures to form molecular momentum transfer devices such as vacuum pumps, molecular separators, molecular coaters, or molecular reactors.

  15. Intuitive representation of surface properties of biomolecules using BioBlender.

    PubMed

    Andrei, Raluca Mihaela; Callieri, Marco; Zini, Maria Francesca; Loni, Tiziana; Maraziti, Giuseppe; Pan, Mike Chen; Zoppè, Monica

    2012-03-28

    In living cells, proteins are in continuous motion and interaction with the surrounding medium and/or other proteins and ligands. These interactions are mediated by protein features such as electrostatic and lipophilic potentials. The availability of protein structures enables the study of their surfaces and surface characteristics, based on atomic contribution. Traditionally, these properties are calculated by physico-chemical programs and visualized as range of colors that vary according to the tool used and imposes the necessity of a legend to decrypt it. The use of color to encode both characteristics makes the simultaneous visualization almost impossible, requiring these features to be visualized in different images. In this work, we describe a novel and intuitive code for the simultaneous visualization of these properties. Recent advances in 3D animation and rendering software have not yet been exploited for the representation of biomolecules in an intuitive, animated form. For our purpose we use Blender, an open-source, free, cross-platform application used professionally for 3D work. On the basis Blender, we developed BioBlender, dedicated to biological work: elaboration of protein motion with simultaneous visualization of their chemical and physical features. Electrostatic and lipophilic potentials are calculated using physico-chemical software and scripts, organized and accessed through BioBlender interface. A new visual code is introduced for molecular lipophilic potential: a range of optical features going from smooth-shiny for hydrophobic regions to rough-dull for hydrophilic ones. Electrostatic potential is represented as animated line particles that flow along field lines, proportional to the total charge of the protein. Our system permits visualization of molecular features and, in the case of moving proteins, their continuous perception, calculated for each conformation during motion. Using real world tactile/sight feelings, the nanoscale world of

  16. Intuitive representation of surface properties of biomolecules using BioBlender

    PubMed Central

    2012-01-01

    Background In living cells, proteins are in continuous motion and interaction with the surrounding medium and/or other proteins and ligands. These interactions are mediated by protein features such as electrostatic and lipophilic potentials. The availability of protein structures enables the study of their surfaces and surface characteristics, based on atomic contribution. Traditionally, these properties are calculated by physico-chemical programs and visualized as range of colors that vary according to the tool used and imposes the necessity of a legend to decrypt it. The use of color to encode both characteristics makes the simultaneous visualization almost impossible, requiring these features to be visualized in different images. In this work, we describe a novel and intuitive code for the simultaneous visualization of these properties. Methods Recent advances in 3D animation and rendering software have not yet been exploited for the representation of biomolecules in an intuitive, animated form. For our purpose we use Blender, an open-source, free, cross-platform application used professionally for 3D work. On the basis Blender, we developed BioBlender, dedicated to biological work: elaboration of protein motion with simultaneous visualization of their chemical and physical features. Electrostatic and lipophilic potentials are calculated using physico-chemical software and scripts, organized and accessed through BioBlender interface. Results A new visual code is introduced for molecular lipophilic potential: a range of optical features going from smooth-shiny for hydrophobic regions to rough-dull for hydrophilic ones. Electrostatic potential is represented as animated line particles that flow along field lines, proportional to the total charge of the protein. Conclusions Our system permits visualization of molecular features and, in the case of moving proteins, their continuous perception, calculated for each conformation during motion. Using real world tactile

  17. Bio-robots automatic navigation with electrical reward stimulation.

    PubMed

    Sun, Chao; Zhang, Xinlu; Zheng, Nenggan; Chen, Weidong; Zheng, Xiaoxiang

    2012-01-01

    Bio-robots that controlled by outer stimulation through brain computer interface (BCI) suffer from the dependence on realtime guidance of human operators. Current automatic navigation methods for bio-robots focus on the controlling rules to force animals to obey man-made commands, with animals' intelligence ignored. This paper proposes a new method to realize the automatic navigation for bio-robots with electrical micro-stimulation as real-time rewards. Due to the reward-seeking instinct and trial-and-error capability, bio-robot can be steered to keep walking along the right route with rewards and correct its direction spontaneously when rewards are deprived. In navigation experiments, rat-robots learn the controlling methods in short time. The results show that our method simplifies the controlling logic and realizes the automatic navigation for rat-robots successfully. Our work might have significant implication for the further development of bio-robots with hybrid intelligence.

  18. Protein bio-corona: critical issue in immune nanotoxicology.

    PubMed

    Neagu, Monica; Piperigkou, Zoi; Karamanou, Konstantina; Engin, Ayse Basak; Docea, Anca Oana; Constantin, Carolina; Negrei, Carolina; Nikitovic, Dragana; Tsatsakis, Aristidis

    2017-03-01

    With the expansion of the nanomedicine field, the knowledge focusing on the behavior of nanoparticles in the biological milieu has rapidly escalated. Upon introduction to a complex biological system, nanomaterials dynamically interact with all the encountered biomolecules and form the protein "bio-corona." The decoration with these surface biomolecules endows nanoparticles with new properties. The present review will address updates of the protein bio-corona characteristics as influenced by nanoparticle's physicochemical properties and by the particularities of the encountered biological milieu. Undeniably, bio-corona generation influences the efficacy of the nanodrug and guides the actions of innate and adaptive immunity. Exploiting the dynamic process of protein bio-corona development in combination with the new engineered horizons of drugs linked to nanoparticles could lead to innovative functional nanotherapies. Therefore, bio-medical nanotechnologies should focus on the interactions of nanoparticles with the immune system for both safety and efficacy reasons.

  19. Computing Models for FPGA-Based Accelerators

    PubMed Central

    Herbordt, Martin C.; Gu, Yongfeng; VanCourt, Tom; Model, Josh; Sukhwani, Bharat; Chiu, Matt

    2011-01-01

    Field-programmable gate arrays are widely considered as accelerators for compute-intensive applications. A critical phase of FPGA application development is finding and mapping to the appropriate computing model. FPGA computing enables models with highly flexible fine-grained parallelism and associative operations such as broadcast and collective response. Several case studies demonstrate the effectiveness of using these computing models in developing FPGA applications for molecular modeling. PMID:21603152

  20. Brucella BioR regulator defines a complex regulatory mechanism for bacterial biotin metabolism.

    PubMed

    Feng, Youjun; Xu, Jie; Zhang, Huimin; Chen, Zeliang; Srinivas, Swaminath

    2013-08-01

    The enzyme cofactor biotin (vitamin H or B7) is an energetically expensive molecule whose de novo biosynthesis requires 20 ATP equivalents. It seems quite likely that diverse mechanisms have evolved to tightly regulate its biosynthesis. Unlike the model regulator BirA, a bifunctional biotin protein ligase with the capability of repressing the biotin biosynthetic pathway, BioR has been recently reported by us as an alternative machinery and a new type of GntR family transcriptional factor that can repress the expression of the bioBFDAZ operon in the plant pathogen Agrobacterium tumefaciens. However, quite unusually, a closely related human pathogen, Brucella melitensis, has four putative BioR-binding sites (both bioR and bioY possess one site in the promoter region, whereas the bioBFDAZ [bio] operon contains two tandem BioR boxes). This raised the question of whether BioR mediates the complex regulatory network of biotin metabolism. Here, we report that this is the case. The B. melitensis BioR ortholog was overexpressed and purified to homogeneity, and its solution structure was found to be dimeric. Functional complementation in a bioR isogenic mutant of A. tumefaciens elucidated that Brucella BioR is a functional repressor. Electrophoretic mobility shift assays demonstrated that the four predicted BioR sites of Brucella plus the BioR site of A. tumefaciens can all interact with the Brucella BioR protein. In a reporter strain that we developed on the basis of a double mutant of A. tumefaciens (the ΔbioR ΔbioBFDA mutant), the β-galactosidase (β-Gal) activity of three plasmid-borne transcriptional fusions (bioBbme-lacZ, bioYbme-lacZ, and bioRbme-lacZ) was dramatically decreased upon overexpression of Brucella bioR. Real-time quantitative PCR analyses showed that the expression of bioBFDA and bioY is significantly elevated upon removal of bioR from B. melitensis. Together, we conclude that Brucella BioR is not only a negative autoregulator but also a repressor of

  1. Brucella BioR Regulator Defines a Complex Regulatory Mechanism for Bacterial Biotin Metabolism

    PubMed Central

    Xu, Jie; Zhang, Huimin; Srinivas, Swaminath

    2013-01-01

    The enzyme cofactor biotin (vitamin H or B7) is an energetically expensive molecule whose de novo biosynthesis requires 20 ATP equivalents. It seems quite likely that diverse mechanisms have evolved to tightly regulate its biosynthesis. Unlike the model regulator BirA, a bifunctional biotin protein ligase with the capability of repressing the biotin biosynthetic pathway, BioR has been recently reported by us as an alternative machinery and a new type of GntR family transcriptional factor that can repress the expression of the bioBFDAZ operon in the plant pathogen Agrobacterium tumefaciens. However, quite unusually, a closely related human pathogen, Brucella melitensis, has four putative BioR-binding sites (both bioR and bioY possess one site in the promoter region, whereas the bioBFDAZ [bio] operon contains two tandem BioR boxes). This raised the question of whether BioR mediates the complex regulatory network of biotin metabolism. Here, we report that this is the case. The B. melitensis BioR ortholog was overexpressed and purified to homogeneity, and its solution structure was found to be dimeric. Functional complementation in a bioR isogenic mutant of A. tumefaciens elucidated that Brucella BioR is a functional repressor. Electrophoretic mobility shift assays demonstrated that the four predicted BioR sites of Brucella plus the BioR site of A. tumefaciens can all interact with the Brucella BioR protein. In a reporter strain that we developed on the basis of a double mutant of A. tumefaciens (the ΔbioR ΔbioBFDA mutant), the β-galactosidase (β-Gal) activity of three plasmid-borne transcriptional fusions (bioBbme-lacZ, bioYbme-lacZ, and bioRbme-lacZ) was dramatically decreased upon overexpression of Brucella bioR. Real-time quantitative PCR analyses showed that the expression of bioBFDA and bioY is significantly elevated upon removal of bioR from B. melitensis. Together, we conclude that Brucella BioR is not only a negative autoregulator but also a repressor of

  2. A brief review of extrusion-based tissue scaffold bio-printing.

    PubMed

    Ning, Liqun; Chen, Xiongbiao

    2017-08-01

    Extrusion-based bio-printing has great potential as a technique for manipulating biomaterials and living cells to create three-dimensional (3D) scaffolds for damaged tissue repair and function restoration. Over the last two decades, advances in both engineering techniques and life sciences have evolved extrusion-based bio-printing from a simple technique to one able to create diverse tissue scaffolds from a wide range of biomaterials and cell types. However, the complexities associated with synthesis of materials for bio-printing and manipulation of multiple materials and cells in bio-printing pose many challenges for scaffold fabrication. This paper presents an overview of extrusion-based bio-printing for scaffold fabrication, focusing on the prior-printing considerations (such as scaffold design and materials/cell synthesis), working principles, comparison to other techniques, and to-date achievements. This paper also briefly reviews the recent development of strategies with regard to hydrogel synthesis, multi-materials/cells manipulation, and process-induced cell damage in extrusion-based bio-printing. The key issue and challenges for extrusion-based bio-printing are also identified and discussed along with recommendations for future, aimed at developing novel biomaterials and bio-printing systems, creating patterned vascular networks within scaffolds, and preserving the cell viability and functions in scaffold bio-printing. The address of these challenges will significantly enhance the capability of extrusion-based bio-printing. Copyright © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Speculation and replication in temperature accelerated dynamics

    DOE PAGES

    Zamora, Richard J.; Perez, Danny; Voter, Arthur F.

    2018-02-12

    Accelerated Molecular Dynamics (AMD) is a class of MD-based algorithms for the long-time scale simulation of atomistic systems that are characterized by rare-event transitions. Temperature-Accelerated Dynamics (TAD), a traditional AMD approach, hastens state-to-state transitions by performing MD at an elevated temperature. Recently, Speculatively-Parallel TAD (SpecTAD) was introduced, allowing the TAD procedure to exploit parallel computing systems by concurrently executing in a dynamically generated list of speculative future states. Although speculation can be very powerful, it is not always the most efficient use of parallel resources. In this paper, we compare the performance of speculative parallelism with a replica-based technique, similarmore » to the Parallel Replica Dynamics method. A hybrid SpecTAD approach is also presented, in which each speculation process is further accelerated by a local set of replicas. Finally and overall, this work motivates the use of hybrid parallelism whenever possible, as some combination of speculation and replication is typically most efficient.« less

  4. Speculation and replication in temperature accelerated dynamics

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zamora, Richard J.; Perez, Danny; Voter, Arthur F.

    Accelerated Molecular Dynamics (AMD) is a class of MD-based algorithms for the long-time scale simulation of atomistic systems that are characterized by rare-event transitions. Temperature-Accelerated Dynamics (TAD), a traditional AMD approach, hastens state-to-state transitions by performing MD at an elevated temperature. Recently, Speculatively-Parallel TAD (SpecTAD) was introduced, allowing the TAD procedure to exploit parallel computing systems by concurrently executing in a dynamically generated list of speculative future states. Although speculation can be very powerful, it is not always the most efficient use of parallel resources. In this paper, we compare the performance of speculative parallelism with a replica-based technique, similarmore » to the Parallel Replica Dynamics method. A hybrid SpecTAD approach is also presented, in which each speculation process is further accelerated by a local set of replicas. Finally and overall, this work motivates the use of hybrid parallelism whenever possible, as some combination of speculation and replication is typically most efficient.« less

  5. The NCBI BioSystems database.

    PubMed

    Geer, Lewis Y; Marchler-Bauer, Aron; Geer, Renata C; Han, Lianyi; He, Jane; He, Siqian; Liu, Chunlei; Shi, Wenyao; Bryant, Stephen H

    2010-01-01

    The NCBI BioSystems database, found at http://www.ncbi.nlm.nih.gov/biosystems/, centralizes and cross-links existing biological systems databases, increasing their utility and target audience by integrating their pathways and systems into NCBI resources. This integration allows users of NCBI's Entrez databases to quickly categorize proteins, genes and small molecules by metabolic pathway, disease state or other BioSystem type, without requiring time-consuming inference of biological relationships from the literature or multiple experimental datasets.

  6. Production of bio-based phenolic resin and activated carbon from bio-oil and biochar derived from fast pyrolysis of palm kernel shells.

    PubMed

    Choi, Gyung-Goo; Oh, Seung-Jin; Lee, Soon-Jang; Kim, Joo-Sik

    2015-02-01

    A fraction of palm kernel shells (PKS) was pyrolyzed in a fluidized bed reactor. The experiments were performed in a temperature range of 479-555 °C to produce bio-oil, biochar, and gas. All the bio-oils were analyzed quantitatively and qualitatively by GC-FID and GC-MS. The maximum content of phenolic compounds in the bio-oil was 24.8 wt.% at ∼500 °C. The maximum phenol content in the bio-oil, as determined by the external standard method, was 8.1 wt.%. A bio-oil derived from the pyrolysis of PKS was used in the synthesis of phenolic resin, showing that the bio-oil could substitute for fossil phenol up to 25 wt.%. The biochar was activated using CO2 at a final activation temperature of 900 °C with different activation time (1-3 h) to produce activated carbon. Activated carbons produced were microporous, and the maximum surface area of the activated carbons produced was 807 m(2)/g. Copyright © 2014 Elsevier Ltd. All rights reserved.

  7. Lattice design and beam dynamics studies of the high energy beam transport line in the RAON heavy ion accelerator

    NASA Astrophysics Data System (ADS)

    Jin, Hyunchang; Jang, Ji-Ho; Jang, Hyojae; Jeon, Dong-O.

    2015-12-01

    In RAON heavy ion accelerator, beams generated by superconducting electron cyclotron resonance ion source (ECR-IS) or Isotope Separation On-Line (ISOL) system are accelerated by lower energy superconducting linac and high energy superconducting linac. The accelerated beams are used in the high energy experimental hall which includes bio-medical and muon-SR facilities, after passing through the high energy beam transport lines. At the targets of those two facilities, the stable and small beams meeting the requirements rigorously are required in the transverse plane. Therefore the beams must be safely sent to the targets and simultaneously satisfy the two requirements, the achromatic condition and the mid-plane symmetric condition, of the targets. For this reason, the lattice design of the high energy beam transport lines in which the long deflecting sections are included is considered as a significant issue in the RAON accelerator. In this paper, we will describe the calculated beam optics satisfying the conditions and present the result of particle tracking simulations with the designed lattice of the high energy beam transport lines in the RAON accelerator. Also, the orbit distortion caused by the machine imperfections and the orbit correction with correctors will be discussed.

  8. Nano-catalysts for upgrading bio-oil: Catalytic decarboxylation and hydrodeoxygenation

    NASA Astrophysics Data System (ADS)

    Uemura, Yoshimitsu; Tran, Nga T. T.; Naqvi, Salman Raza; Nishiyama, Norikazu

    2017-09-01

    Bio-oil is a mixture of oxygenated chemicals produced by fast pyrolysis of lignocellulose, and has attracted much attention recently because the raw material is renewable. Primarily, bio-oil can be used as a replacement of heavy oil. But it is not highly recommended due to bio-oil's inferior properties: high acidity and short shelf life. Upgrading of bio-oil is therefore one of the important technologies nowadays, and is categorized into the two: (A) decrarboxylation/decarbonylation by solid acid catalysts and (B) hydrodeoxygenation (HDO) by metallic catalysts. In our research group, decarboxylation of bio-oil by zeolites and HDO of guaiacol (a model compound of bio-oil) have been investigated. In this paper, recent developments of these upgrading reactions in our research group will be introduced.

  9. Bio-functionalization of conductive textile materials with redox enzymes

    NASA Astrophysics Data System (ADS)

    Kahoush, M.; Behary, N.; Cayla, A.; Nierstrasz, V.

    2017-10-01

    In recent years, immobilization of oxidoreductase enzymes on electrically conductive materials has played an important role in the development of sustainable bio-technologies. Immobilization process allows the re-use of these bio-catalysts in their final applications. In this study, different methods of immobilizing redox enzymes on conductive textile materials were used to produce bio-functionalized electrodes. These electrodes can be used for bio-processes and bio-sensing in eco-designed applications in domains such as medicine and pollution control. However, the main challenge facing the stability and durability of these electrodes is the maintenance of the enzymatic activity after the immobilization. Hence, preventing the enzyme’s denaturation and leaching is a critical factor for the success of the immobilization processes.

  10. Effect of natural fibers and bio-resins on mechanical properties in hybrid and non-hybrid composites

    NASA Astrophysics Data System (ADS)

    Fragassa, Cristiano

    2016-05-01

    The aim of the present experimental investigation was to perform a comparative analysis concerning the influence on mechanical properties of natural fibers and/or bio-resins in reinforced thermoset composites. Flax and basalt fibers were selected as natural reinforcements, as single constituents or in hybrid combination. Glass synthetic fibers were used for comparison. Eco-friendly matrixes, both epoxy or vinylester, were considered and compared with composites based on traditional resins. Samples were fabricated by hand lay-up and resin infusion techniques. Cures were accelerated and controlled by applying heat and pressure in autoclave. Tensile, flexural and impact tests were carried out according to ASTM standards.

  11. SAC-CI methodology applied to molecular spectroscopy and photo-biology

    NASA Astrophysics Data System (ADS)

    Hasegawa, J.; Miyahara, T.; Nakashima, H.; Nakatsuji, H.

    2012-06-01

    The SAC-CI method was applied to the spectroscopy of radical cations and anions of various organic molecules. It was also applied to photo-biology, in particular, to elucidate the bio-molecular color-tuning mechanism of human visions and to the circular dichroism spectroscopy that is used to understand the helical structures of DNA and RNA.

  12. BioNSi: A Discrete Biological Network Simulator Tool.

    PubMed

    Rubinstein, Amir; Bracha, Noga; Rudner, Liat; Zucker, Noga; Sloin, Hadas E; Chor, Benny

    2016-08-05

    Modeling and simulation of biological networks is an effective and widely used research methodology. The Biological Network Simulator (BioNSi) is a tool for modeling biological networks and simulating their discrete-time dynamics, implemented as a Cytoscape App. BioNSi includes a visual representation of the network that enables researchers to construct, set the parameters, and observe network behavior under various conditions. To construct a network instance in BioNSi, only partial, qualitative biological data suffices. The tool is aimed for use by experimental biologists and requires no prior computational or mathematical expertise. BioNSi is freely available at http://bionsi.wix.com/bionsi , where a complete user guide and a step-by-step manual can also be found.

  13. BioData: a national aquatic bioassessment database

    USGS Publications Warehouse

    MacCoy, Dorene

    2011-01-01

    BioData is a U.S. Geological Survey (USGS) web-enabled database that for the first time provides for the capture, curation, integration, and delivery of bioassessment data collected by local, regional, and national USGS projects. BioData offers field biologists advanced capabilities for entering, editing, and reviewing the macroinvertebrate, algae, fish, and supporting habitat data from rivers and streams. It offers data archival and curation capabilities that protect and maintain data for the long term. BioData provides the Federal, State, and local governments, as well as the scientific community, resource managers, the private sector, and the public with easy access to tens of thousands of samples collected nationwide from thousands of stream and river sites. BioData also provides the USGS with centralized data storage for delivering data to other systems and applications through automated web services. BioData allows users to combine data sets of known quality from different projects in various locations over time. It provides a nationally aggregated database for users to leverage data from many independent projects that, until now, was not feasible at this scale. For example, from 1991 to 2011, the USGS Idaho Water Science Center collected more than 816 bioassessment samples from 63 sites for the National Water Quality Assessment (NAWQA) Program and more than 477 samples from 39 sites for a cooperative USGS and State of Idaho Statewide Water Quality Network (fig. 1). Using BioData, 20 years of samples collected for both of these projects can be combined for analysis. BioData delivers all of the data using current taxonomic nomenclature, thus relieving users of the difficult and time-consuming task of harmonizing taxonomy among samples collected during different time periods. Fish data are reported using the Integrated Taxonomic Information Service (ITIS) Taxonomic Serial Numbers (TSN's). A simple web-data input interface and self-guided, public data

  14. Does cyclic stress and accelerated ageing influence the wear behavior of highly crosslinked polyethylene?

    PubMed

    Affatato, Saverio; De Mattia, Jonathan Salvatore; Bracco, Pierangiola; Pavoni, Eleonora; Taddei, Paola

    2016-06-01

    First-generation (irradiated and remelted or annealed) and second-generation (irradiated and vitamin E blended or doped) highly crosslinked polyethylenes were introduced in the last decade to solve the problems of wear and osteolysis. In this study, the influence of the Vitamin-E addition on crosslinked polyethylene (XLPE_VE) was evaluated by comparing the in vitro wear behavior of crosslinked polyethylene (XLPE) versus Vitamin-E blended polyethylene XLPE and conventional ultra-high molecular weight polyethylene (STD_PE) acetabular cups, after accelerated ageing according to ASTM F2003-02 (70.0±0.1°C, pure oxygen at 5bar for 14 days). The test was performed using a hip joint simulator run for two millions cycles, under bovine calf serum as lubricant. Mass loss was found to decrease along the series XLPE_VE>STD_PE>XLPE, although no statistically significant differences were found between the mass losses of the three sets of cups. Micro-Raman spectroscopy was used to investigate at a molecular level the morphology changes induced by wear. The spectroscopic analyses showed that the accelerated ageing determined different wear mechanisms and molecular rearrangements during testing with regards to the changes in both the chain orientation and the distribution of the all-trans sequences within the orthorhombic, amorphous and third phases. The results of the present study showed that the addition of vitamin E was not effective to improve the gravimetric wear of PE after accelerated ageing. However, from a molecular point of view, the XLPE_VE acetabular cups tested after accelerated ageing appeared definitely less damaged than the STD_PE ones and comparable to XLPE samples. Copyright © 2016 Elsevier Ltd. All rights reserved.

  15. Reliable structural interpretation of small-angle scattering data from bio-molecules in solution--the importance of quality control and a standard reporting framework.

    PubMed

    Jacques, David A; Guss, Jules Mitchell; Trewhella, Jill

    2012-05-17

    Small-angle scattering is becoming an increasingly popular tool for the study of bio-molecular structures in solution. The large number of publications with 3D-structural models generated from small-angle solution scattering data has led to a growing consensus for the need to establish a standard reporting framework for their publication. The International Union of Crystallography recently established a set of guidelines for the necessary information required for the publication of such structural models. Here we describe the rationale for these guidelines and the importance of standardising the way in which small-angle scattering data from bio-molecules and associated structural interpretations are reported.

  16. The NCBI BioSystems database

    PubMed Central

    Geer, Lewis Y.; Marchler-Bauer, Aron; Geer, Renata C.; Han, Lianyi; He, Jane; He, Siqian; Liu, Chunlei; Shi, Wenyao; Bryant, Stephen H.

    2010-01-01

    The NCBI BioSystems database, found at http://www.ncbi.nlm.nih.gov/biosystems/, centralizes and cross-links existing biological systems databases, increasing their utility and target audience by integrating their pathways and systems into NCBI resources. This integration allows users of NCBI’s Entrez databases to quickly categorize proteins, genes and small molecules by metabolic pathway, disease state or other BioSystem type, without requiring time-consuming inference of biological relationships from the literature or multiple experimental datasets. PMID:19854944

  17. Effect of molecule-particle binding on the reduction in the mixed-frequency alternating current magnetic susceptibility of magnetic bio-reagents

    NASA Astrophysics Data System (ADS)

    Yang, C. C.; Yang, S. Y.; Chen, H. H.; Weng, W. L.; Horng, H. E.; Chieh, J. J.; Hong, C. Y.; Yang, H. C.

    2012-07-01

    By specifically bio-functionalizing magnetic nanoparticles, magnetic nanoparticles are able to label target bio-molecules. This property can be applied to quantitatively detect molecules invitro by measuring the related magnetic signals of nanoparticles bound with target molecules. One of the magnetic signals is the reduction in the mixed-frequency ac magnetic susceptibility of suspended magnetic nanoparticles due to the molecule-particle association. Many experimental results show empirically that the molecular-concentration dependent reduction in ac magnetic susceptibility follows the logistic function. In this study, it has been demonstrated that the logistic behavior is originated from the growth of particle sizes due to the molecule-particle association. The analytic relationship between the growth of particle sizes and the reduction in ac magnetic susceptibility is developed.

  18. First Approval of Improved Medical Device Conditional on Use-Result Survey in Japan - Regulatory Review of Polymer-Free Drug-Coated BioFreedom Coronary Stent.

    PubMed

    Konishi, Akihide; Ho, Mami; Shirai, Yuko; Shirato, Haruki

    2018-05-25

    A prospective randomized clinical trial showed that the BioFreedom stent (Biosensors International), which is a polymer-free and carrier-free drug-coated stent, was significantly superior to a bare-metal stent (BMS) in patients at high bleeding risk who were receiving a 1-month course of dual antiplatelet therapy (DAPT). However, the stent thrombosis rate (2.01% for BioFreedom vs. 2.20% for BMS) was 4-6-fold higher than that of approved drug-eluting stents based on real-world data in Japan. Furthermore, the frequency of stent thrombosis at more than 1 month with the BioFreedom stent was slightly higher than that at less than 1 month. This result suggested that it would not be acceptable to stop DAPT universally at 1 month. Thus, the target patients for the BioFreedom stent are unspecified patients at high bleeding risk needing to continue DAPT for as long as necessary in Japan. Therefore, based on the pre- and post-marketing balance of medical devices regulations, regulatory approval was given for unspecified patients conditionally upon real-world data collection of 2,000 patients with a Use-Results Survey, instead of conducting additional pre-marketing clinical trial(s). The Use-Results Survey System is part of a strategy to expedite patients' access to innovative medical devices and to accelerate the development of medical devices.

  19. Characterization of Deactivated Bio-oil Hydrotreating Catalysts

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Wang, Huamin; Wang, Yong

    Deactivation of bio-oil hydrotreating catalysts remains a significant challenge because of the poor quality of pyrolysis bio-oil input for hydrotreating and understanding their deactivation mode is critical to developing improved catalysts and processes. In this research, we developed an understanding of the deactivation of two-step bio-oil hydrotreating catalysts (sulfided Ru/C and sulfided CoMo/C) through detailed characterization of the catalysts using various complimentary analytical techniques. Severe fouling of both catalysts by carbonaceous species was the major form of deactivation, which is consistent with the significant loss of surface area and pore volume of both deactivated catalysts and the significant increase ofmore » the bulk density. Further analysis of the carbonaceous species by thermogravimetric analysis and x-ray photoelectron spectroscopy indicated that the carbonaceous species was formed by condensation reaction of active species such as sugars and sugar derivatives (aldehydes and ketones) in bio-oil feedstock during bio-oil hydrotreating under the conditions and catalysts used. Microscopy results did not show metal sintering of the Ru/C catalyst. However, X-ray diffraction indicated a probable transformation of the highly-active CoMoS phase in the sulfided CoMo/C catalyst to Co8S9 and MoS2 phase with low activity. Loss of the active site by transport of inorganic elements from the bio-oil and the reactor construction material onto the catalyst surface also might be a cause of deactivation as indicated by elemental analysis of spent catalysts.« less

  20. Molecular pathology of familial hypercholesterolemia, related dyslipidemias and therapies beyond the statins.

    PubMed

    Faiz, Fathimath; Hooper, Amanda J; van Bockxmeer, Frank M

    2012-01-01

    The development of the statin class of cholesterol-lowering drugs is one of the most significant success stories of modern pharmacotherapy. World-wide there are an estimated 150 million people on statins, with the emerging economies of India and China predicted to contribute significantly to that number. Notwithstanding their success, a significant number of people cannot tolerate statins because of serious side effects; of equal concern, a substantial proportion of high risk patients fail to reach cholesterol-lowering targets. For these subjects there is an urgent need for new cholesterol-lowering agents to be used alone or in combination with statins. The success of statins has been largely underpinned by knowledge of cholesterol homeostasis at a molecular level, knowledge that was first gleaned in the 1980s from Brown and Goldstein's pioneering studies of familial hypercholesterolemia (FH, OMIM 143890). Follow-up work that has identified a number of intracellular and circulating factors, all capable of disrupting LDL clearance, has revealed that the low-density lipoprotein receptor- (LDLR) mediated clearance pathway is substantially more complex than previously thought. These factors were discovered in studies of individuals with very rare inherited conditions that lead to either hypo- or hypercholesterolemia. These investigations, besides providing clearer insight into the molecular mechanisms regulating plasma LDL concentrations, have also revealed a number of novel therapeutic targets independent from statins. Consequently, a number of novel therapeutic approaches that are based on small interfering bio-molecules, including antisense oligonucleotides, are now in clinical development. These are aimed at impairing the assembly, synthesis and secretion of apolipoprotein B-containing lipoproteins and/or accelerating their hepatic catabolism. The aim of this article is to focus on these recent advances in the understanding of the molecular basis of cholesterol

  1. Accelerator system and method of accelerating particles

    NASA Technical Reports Server (NTRS)

    Wirz, Richard E. (Inventor)

    2010-01-01

    An accelerator system and method that utilize dust as the primary mass flux for generating thrust are provided. The accelerator system can include an accelerator capable of operating in a self-neutralizing mode and having a discharge chamber and at least one ionizer capable of charging dust particles. The system can also include a dust particle feeder that is capable of introducing the dust particles into the accelerator. By applying a pulsed positive and negative charge voltage to the accelerator, the charged dust particles can be accelerated thereby generating thrust and neutralizing the accelerator system.

  2. EDITORIAL: Molecular Imaging Technology

    NASA Astrophysics Data System (ADS)

    Asai, Keisuke; Okamoto, Koji

    2006-06-01

    'Molecular Imaging Technology' focuses on image-based techniques using nanoscale molecules as sensor probes to measure spatial variations of various species (molecular oxygen, singlet oxygen, carbon dioxide, nitric monoxide, etc) and physical properties (pressure, temperature, skin friction, velocity, mechanical stress, etc). This special feature, starting on page 1237, contains selected papers from The International Workshop on Molecular Imaging for Interdisciplinary Research, sponsored by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) in Japan, which was held at the Sendai Mediatheque, Sendai, Japan, on 8 9 November 2004. The workshop was held as a sequel to the MOSAIC International Workshop that was held in Tokyo in 2003, to summarize the outcome of the 'MOSAIC Project', a five-year interdisciplinary project supported by Techno-Infrastructure Program, the Special Coordination Fund for Promotion of Science Technology to develop molecular sensor technology for aero-thermodynamic research. The workshop focused on molecular imaging technology and its applications to interdisciplinary research areas. More than 110 people attended this workshop from various research fields such as aerospace engineering, automotive engineering, radiotechnology, fluid dynamics, bio-science/engineering and medical engineering. The purpose of this workshop is to stimulate intermixing of these interdisciplinary fields for further development of molecular sensor and imaging technology. It is our pleasure to publish the seven papers selected from our workshop as a special feature in Measurement and Science Technology. We will be happy if this issue inspires people to explore the future direction of molecular imaging technology for interdisciplinary research.

  3. Bio-printing cell-laden Matrigel–agarose constructs

    PubMed Central

    Fan, Rong; Piou, Marine; Darling, Evan; Cormier, Denis; Sun, Jun; Wan, Jiandi

    2017-01-01

    3D printing of biological architectures that mimic the structural and functional features of in vivo tissues is of great interest in tissue engineering and the development of transplantable organ constructs. Printable bio-inks that are compatible with cellular activities play critical roles in the process of 3D bio-printing. Although a variety of hydrogels have been used as bio-inks for 3D bio-printing, they inherit poor mechanical properties and/or the lack of essential protein components that compromise their performance. Here, a hybrid Matrigel–agarose hydrogel system has been demonstrated that possesses both desired rheological properties for bio-printing and biocompatibility for long-term (11 days) cell culture. The agarose component in the hybrid hydrogel system enables the maintenance of 3D-printed structures, whereas Matrigel provides essential microenvironments for cell growth. When human intestinal epithelial HCT116 cells are encapsulated in the printed Matrigel–agarose constructs, high cell viability and proper cell spreading morphology are observed. Given that Matrigel is used extensively for 3D cell culturing, the developed 3D-printable Matrigel–agarose system will open a new way to construct Matrigel-based 3D constructs for cell culture and tissue engineering. PMID:27638155

  4. Potency of bio-charcoal briquette from leather cassava tubers and industrial sludge

    NASA Astrophysics Data System (ADS)

    Citrasari, Nita; Pinatih, Tety A.; Kuncoro, Eko P.; Soegianto, Agoes; Salamun, Irawan, Bambang

    2017-06-01

    The purpose of this study was to determine the quality of the bio-charcoal briquette with materials from leather cassava tubers and sludge of wastewater treatment plant. The first, bio-charcoal briquette analized stability test and compressive strength. Then, bio-charcoal briquette with best value analyzed for parameter including moisture content, ash content, calorific content, and burned test. The result briquette quality based on compressive strength for bio-charcoal briquettes carbonated water content between 3.8%-4.5% and non-carbonated bio-charcoal briquettes between 5.2%-7.6%. Bio-charcoal carbonation briquette ash content was between 5.30%-7.40% and non-carbonated bio-charcoal briquettes was between 6.86%-7.46%. Bio-charcoal carbonation levels briquettes heated between 578.2 calories/g-1837.7 calories/g and non carbonatedbio-charcoal briquettes between 858.1 calories/g-891.1 calories/g. Carbonated bio-charcoal burned test was between 48-63 minutes and non-carbonated bio-charcoal was between 22-42 minutes. Emissions resulted from the bio-charcoal briquettes for carbonated and non carbonated composition according to the government regulations ESDM No. 047 of 2006 which, at 128 mg/Nm3 and 139 mg/Nm3.

  5. Accelerating Molecular Dynamic Simulation on Graphics Processing Units

    PubMed Central

    Friedrichs, Mark S.; Eastman, Peter; Vaidyanathan, Vishal; Houston, Mike; Legrand, Scott; Beberg, Adam L.; Ensign, Daniel L.; Bruns, Christopher M.; Pande, Vijay S.

    2009-01-01

    We describe a complete implementation of all-atom protein molecular dynamics running entirely on a graphics processing unit (GPU), including all standard force field terms, integration, constraints, and implicit solvent. We discuss the design of our algorithms and important optimizations needed to fully take advantage of a GPU. We evaluate its performance, and show that it can be more than 700 times faster than a conventional implementation running on a single CPU core. PMID:19191337

  6. Bioelectronic platforms for optimal bio-anode of bio-electrochemical systems: From nano- to macro scopes.

    PubMed

    Kim, Bongkyu; An, Junyeong; Fapyane, Deby; Chang, In Seop

    2015-11-01

    The current trend of bio-electrochemical systems is to improve strategies related to their applicability and potential for scaling-up. To date, literature has suggested strategies, but the proposal of correlations between each research field remains insufficient. This review paper provides a correlation based on platform techniques, referred to as bio-electronics platforms (BEPs). These BEPs consist of three platforms divided by scope scale: nano-, micro-, and macro-BEPs. In the nano-BEP, several types of electron transfer mechanisms used by electrochemically active bacteria are discussed. In the micro-BEP, factors affecting the formation of conductive biofilms and transport of electrons in the conductive biofilm are investigated. In the macro-BEP, electrodes and separators in bio-anode are debated in terms of real applications, and a scale-up strategy is discussed. Overall, the challenges of each BEP are highlighted, and potential solutions are suggested. In addition, future research directions are provided and research ideas proposed to develop research interest. Copyright © 2015 Elsevier Ltd. All rights reserved.

  7. Substructured multibody molecular dynamics.

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Grest, Gary Stephen; Stevens, Mark Jackson; Plimpton, Steven James

    2006-11-01

    We have enhanced our parallel molecular dynamics (MD) simulation software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator, lammps.sandia.gov) to include many new features for accelerated simulation including articulated rigid body dynamics via coupling to the Rensselaer Polytechnic Institute code POEMS (Parallelizable Open-source Efficient Multibody Software). We use new features of the LAMMPS software package to investigate rhodopsin photoisomerization, and water model surface tension and capillary waves at the vapor-liquid interface. Finally, we motivate the recipes of MD for practitioners and researchers in numerical analysis and computational mechanics.

  8. Integrating bio-inorganic and analytical chemistry into an undergraduate biochemistry laboratory.

    PubMed

    Erasmus, Daniel J; Brewer, Sharon E; Cinel, Bruno

    2015-01-01

    Undergraduate laboratories expose students to a wide variety of topics and techniques in a limited amount of time. This can be a challenge and lead to less exposure to concepts and activities in bio-inorganic chemistry and analytical chemistry that are closely-related to biochemistry. To address this, we incorporated a new iron determination by atomic absorption spectroscopy exercise as part of a five-week long laboratory-based project on the purification of myoglobin from beef. Students were required to prepare samples for chemical analysis, operate an atomic absorption spectrophotometer, critically evaluate their iron data, and integrate these data into a study of myoglobin. © 2015 The International Union of Biochemistry and Molecular Biology.

  9. Amphiphilic Bio-molecules/ZnO Interface: Enhancement of Bio-affinity and Dispersibility

    NASA Astrophysics Data System (ADS)

    Meng, Xiu-Qing; Fang, Yun-Zhang; Wu, Feng-Min

    2012-01-01

    The dispersibility of bio-molecules such as lecithins on the surface of ZnO nanowires are investigated for biosensor applications. Lecithins can be absorbed on an as-synthesized ZnO nanowire surface in the form of sub-micro sized clusters, while scattering well on those annealed under oxygen atmosphere. Wettability analysis reveals that the as-synthesized ZnO nanowires bear a super-hydrophobic surface, which convents to superhydrophilic after oxygen annealing. First-principles calculations indicate that the adsorption energy of ZnO with water is about 0.2 eV at a distance of 2 Å when it is superhydrophilic, suggesting that lecithin can be absorbed on the hydrophilic surface stably at this distance and the bio-affinity can be enhanced under this condition.

  10. Technical and technological solution for vegetal bio-stimulants obtaining

    NASA Astrophysics Data System (ADS)

    Anghelache, D. G.; Diaconescu, I.; Pătraşcu, R.

    2017-08-01

    The paper presents a modern technology for bio fertilizers resulted from waste plant mass after harvesting crops Experimental products were obtained rich in nutrients, but unstable in terms of existing microorganisms. Therefore, they conducted further studies to obtaining bio fungicide herb, so in all investigations undertaken so far in the laboratory, were able to conclude that the introduction of medicinal plant extracts with fungicidal effect into the bio fertilizers obtained by degradation of plant material post-harvest can get various bio-stimulants with nourishing effect upon the plants. Following this technology the paper’s objective is to identify a flux scheme for experimental equipment which can produce as final outcome this type of bio-stimulant. Also, in this work, this equipment will be chosen and will be designed following and obeying to the request of every step of the above technology.

  11. Bio-composites from mycelium reinforced agricultural substrates

    USDA-ARS?s Scientific Manuscript database

    There is a need for biodegradable alternatives to the inert plastics and expanded foams currently used in in manufacturing processes and device components. The material focused on in this report is a bio-composite patented by Ecovative Design, LLC. The bio-composite utilizes the fungus mycelium to i...

  12. Nano-Nutrition of Chicken Embryos. The Effect of in Ovo Administration of Diamond Nanoparticles and l-Glutamine on Molecular Responses in Chicken Embryo Pectoral Muscles

    PubMed Central

    Grodzik, Marta; Sawosz, Filip; Sawosz, Ewa; Hotowy, Anna; Wierzbicki, Mateusz; Kutwin, Marta; Jaworski, Sławomir; Chwalibog, André

    2013-01-01

    It has been demonstrated that the content of certain amino acids in eggs is not sufficient to fully support embryonic development. One possibility to supply the embryo with extra nutrients and energy is in ovo administration of nutrients. Nanoparticles of diamond are highly biocompatible non-toxic carbonic structures, and we hypothesized that bio-complexes of diamond nanoparticles with l-glutamine may affect molecular responses in breast muscle. The objective of the investigation was to evaluate the effect of diamond nanoparticle (ND) and l-glutamine (Gln) on expression of growth and differentiation factors of chicken embryo pectoral muscles. ND, Gln, and Gln/ND solutions (50 mg/L) were injected into fertilized broiler chicken eggs at the beginning of embryogenesis. Muscle tissue was dissected at day 20 of incubation and analysed for gene expression of FGF2, VEGF-A, and MyoD1. ND and especially Gln/ND up-regulated expression of genes related to muscle cell proliferation (FGF2) and differentiation (MyoD1). Furthermore, the ratio between FGF2 and MyoD1 was highest in the Gln/ND group. At the end of embryogenesis, Gln/ND enhanced both proliferation and differentiation of pectoral muscle cells and differentiation dominated over proliferation. These preliminary results suggest that the bio-complex of glutamine and diamond nanoparticles may accelerate growth and maturation of muscle cells. PMID:24264045

  13. Nano-nutrition of chicken embryos. The effect of in ovo administration of diamond nanoparticles and L-glutamine on molecular responses in chicken embryo pectoral muscles.

    PubMed

    Grodzik, Marta; Sawosz, Filip; Sawosz, Ewa; Hotowy, Anna; Wierzbicki, Mateusz; Kutwin, Marta; Jaworski, Sławomir; Chwalibog, André

    2013-11-20

    It has been demonstrated that the content of certain amino acids in eggs is not sufficient to fully support embryonic development. One possibility to supply the embryo with extra nutrients and energy is in ovo administration of nutrients. Nanoparticles of diamond are highly biocompatible non-toxic carbonic structures, and we hypothesized that bio-complexes of diamond nanoparticles with L-glutamine may affect molecular responses in breast muscle. The objective of the investigation was to evaluate the effect of diamond nanoparticle (ND) and L-glutamine (Gln) on expression of growth and differentiation factors of chicken embryo pectoral muscles. ND, Gln, and Gln/ND solutions (50 mg/L) were injected into fertilized broiler chicken eggs at the beginning of embryogenesis. Muscle tissue was dissected at day 20 of incubation and analysed for gene expression of FGF2, VEGF-A, and MyoD1. ND and especially Gln/ND up-regulated expression of genes related to muscle cell proliferation (FGF2) and differentiation (MyoD1). Furthermore, the ratio between FGF2 and MyoD1 was highest in the Gln/ND group. At the end of embryogenesis, Gln/ND enhanced both proliferation and differentiation of pectoral muscle cells and differentiation dominated over proliferation. These preliminary results suggest that the bio-complex of glutamine and diamond nanoparticles may accelerate growth and maturation of muscle cells.

  14. BioWarehouse: a bioinformatics database warehouse toolkit.

    PubMed

    Lee, Thomas J; Pouliot, Yannick; Wagner, Valerie; Gupta, Priyanka; Stringer-Calvert, David W J; Tenenbaum, Jessica D; Karp, Peter D

    2006-03-23

    This article addresses the problem of interoperation of heterogeneous bioinformatics databases. We introduce BioWarehouse, an open source toolkit for constructing bioinformatics database warehouses using the MySQL and Oracle relational database managers. BioWarehouse integrates its component databases into a common representational framework within a single database management system, thus enabling multi-database queries using the Structured Query Language (SQL) but also facilitating a variety of database integration tasks such as comparative analysis and data mining. BioWarehouse currently supports the integration of a pathway-centric set of databases including ENZYME, KEGG, and BioCyc, and in addition the UniProt, GenBank, NCBI Taxonomy, and CMR databases, and the Gene Ontology. Loader tools, written in the C and JAVA languages, parse and load these databases into a relational database schema. The loaders also apply a degree of semantic normalization to their respective source data, decreasing semantic heterogeneity. The schema supports the following bioinformatics datatypes: chemical compounds, biochemical reactions, metabolic pathways, proteins, genes, nucleic acid sequences, features on protein and nucleic-acid sequences, organisms, organism taxonomies, and controlled vocabularies. As an application example, we applied BioWarehouse to determine the fraction of biochemically characterized enzyme activities for which no sequences exist in the public sequence databases. The answer is that no sequence exists for 36% of enzyme activities for which EC numbers have been assigned. These gaps in sequence data significantly limit the accuracy of genome annotation and metabolic pathway prediction, and are a barrier for metabolic engineering. Complex queries of this type provide examples of the value of the data warehousing approach to bioinformatics research. BioWarehouse embodies significant progress on the database integration problem for bioinformatics.

  15. Characterization of bio char derived from tapioca skin

    NASA Astrophysics Data System (ADS)

    Hasnan, F. I.; Iamail, K. N.; Musa, M.; Jaapar, J.; Alwi, H.; Hamid, K. K. K.

    2018-03-01

    Pyrolysis of tapioca skin was conducted to produce bio chars in the range between 500°C–800°C. Surface modification treatment were performed on bio chars by using chemicals within 24 hours at 30°C and hot water within 1 hour to enhance the bio char’s adsorption properties according to surface area, pore volume, pore size, crystallinity structure and functional groups. The samples were characterized by using BET, XRD, FTIR and Methylene Blue adsorption. Based on BET result, it showed the surface area increased as the pyrolysis temperature increased followed by pore volume and pore size for S0. The optimum temperature for SNaOH, SHW and SMeOH was at 600°C, 700°C and 800°C with the surface area of 75.9874, 274.5066 and 351.5531 m2/g respectively compared to S0 while SP3HO4 has the worst result since it felt on macroporous structure. The percentage of MB adsorption was followed the size of bio chars surface area. Based on FTIR result, at temperature 500°C to 700°C, the bio chars still have functional groups while at 800°C, many functional groups were diminished due to high temperature struck on them. XRD result showed all the bio chars were amorphous. In conclusion, the best surface modification treatment was by Methanol followed by hot water and Sodium Hydroxide at temperature of 700°C and 800°C while Ortho-Phosphoric acid was the worst one and was not suitable for bio char’s surface modification for adsorption purpose.

  16. Fluorine conformational effects in organocatalysis: an emerging strategy for molecular design.

    PubMed

    Zimmer, Lucie E; Sparr, Christof; Gilmour, Ryan

    2011-12-09

    Molecular design strategies that profit from the intrinsic stereoelectronic and electrostatic effects of fluorinated organic molecules have mainly been restricted to bio-organic chemistry. Indeed, many fluorine conformational effects remain academic curiosities with no immediate application. However, the renaissance of organocatalysis offers the possibility to exploit many of these well-described phenomena for molecular preorganization. In this minireview, we highlight examples of catalyst refinement by introduction of an aliphatic C-F bond which functions as a chemically inert steering group for conformational control. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Cryogenic molecular separation system for radioactive (11)C ion acceleration.

    PubMed

    Katagiri, K; Noda, A; Suzuki, K; Nagatsu, K; Boytsov, A Yu; Donets, D E; Donets, E D; Donets, E E; Ramzdorf, A Yu; Nakao, M; Hojo, S; Wakui, T; Noda, K

    2015-12-01

    A (11)C molecular production/separation system (CMPS) has been developed as part of an isotope separation on line system for simultaneous positron emission tomography imaging and heavy-ion cancer therapy using radioactive (11)C ion beams. In the ISOL system, (11)CH4 molecules will be produced by proton irradiation and separated from residual air impurities and impurities produced during the irradiation. The CMPS includes two cryogenic traps to separate specific molecules selectively from impurities by using vapor pressure differences among the molecular species. To investigate the fundamental performance of the CMPS, we performed separation experiments with non-radioactive (12)CH4 gases, which can simulate the chemical characteristics of (11)CH4 gases. We investigated the separation of CH4 molecules from impurities, which will be present as residual gases and are expected to be difficult to separate because the vapor pressure of air molecules is close to that of CH4. We determined the collection/separation efficiencies of the CMPS for various amounts of air impurities and found desirable operating conditions for the CMPS to be used as a molecular separation device in our ISOL system.

  18. Steady-State Linear and Non-linear Optical Spectroscopy of Organic Chromophores and Bio-macromolecules

    NASA Astrophysics Data System (ADS)

    Marazzi, Marco; Gattuso, Hugo; Monari, Antonio; Assfeld, Xavier

    2018-04-01

    Bio-macromolecules as DNA, lipid membranes and (poly)peptides are essential compounds at the core of biological systems. The development of techniques and methodologies for their characterization is therefore necessary and of utmost interest, even though difficulties can be experienced due to their intrinsic complex nature. Among these methods, spectroscopies, relying on optical properties are especially important to determine their macromolecular structures and behaviors, as well as the possible interactions and reactivity with external dyes – often drugs or pollutants – that can (photo)sensitize the bio-macromolecule leading to eventual chemical modifications, thus damages. In this review, we will focus on the theoretical simulation of electronic spectroscopies of bio-macromolecules, considering their secondary structure and including their interaction with different kind of (photo)sensitizers. Namely, absorption, emission and electronic circular dichroism (CD) spectra are calculated and compared with the available experimental data. Non-linear properties will be also taken into account by two-photon absorption, a highly promising technique (i) to enhance absorption in the red and infra-red windows and (ii) to enhance spatial resolution. Methodologically, the implications of using implicit and explicit solvent, coupled to quantum and thermal samplings of the phase space, will be addressed. Especially, hybrid quantum mechanics/ molecular mechanics (QM/MM) methods are explored for a comparison with solely QM methods, in order to address the necessity to consider an accurate description of environmental effects on spectroscopic properties of biological systems.

  19. BioGraph: unsupervised biomedical knowledge discovery via automated hypothesis generation

    PubMed Central

    2011-01-01

    We present BioGraph, a data integration and data mining platform for the exploration and discovery of biomedical information. The platform offers prioritizations of putative disease genes, supported by functional hypotheses. We show that BioGraph can retrospectively confirm recently discovered disease genes and identify potential susceptibility genes, outperforming existing technologies, without requiring prior domain knowledge. Additionally, BioGraph allows for generic biomedical applications beyond gene discovery. BioGraph is accessible at http://www.biograph.be. PMID:21696594

  20. Bio-oil Stabilization by Hydrogenation over Reduced Metal Catalysts at Low Temperatures

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Wang, Huamin; Lee, Suh-Jane; Olarte, Mariefel V.

    Biomass fast pyrolysis integrated with bio-oil upgrading represents a very attractive approach for converting biomass to hydrocarbon transportation fuels. However, the thermal and chemical instability of bio-oils presents significant problems when they are being upgraded, and development of effective approaches for stabilizing bio-oils is critical to the success of the technology. Catalytic hydrogenation to remove reactive species in bio-oil has been considered as one of the most efficient ways to stabilize bio-oil. This paper provides a fundamental understanding of hydrogenation of actual bio-oils over a Ru/TiO2 catalyst under conditions relevant to practical bio-oil hydrotreating processes. Bio-oil feed stocks, bio-oils hydrogenatedmore » to different extents, and catalysts have been characterized to provide insights into the chemical and physical properties of these samples and to understand the correlation of the properties with the composition of the bio-oil and catalysts. The results indicated hydrogenation of various components of the bio-oil, including sugars, aldehydes, ketones, alkenes, aromatics, and carboxylic acids, over the Ru/TiO2 catalyst and 120 to 160oC. Hydrogenation of these species significantly changed the chemical and physical properties of the bio-oil and overall improved its thermal stability, especially by reducing the carbonyl content, which represented the content of the most reactive species (i.e., sugar, aldehydes, and ketones). The change of content of each component in response to increasing hydrogen additions suggests the following bio-oil hydrogenation reaction sequence: sugar conversion to sugar alcohols, followed by ketone and aldehyde conversion to alcohols, followed by alkene and aromatic hydrogenation, and then followed by carboxylic acid hydrogenation to alcohols. Hydrogenation of bio-oil samples with different sulfur contents or inorganic material contents suggested that sulfur poisoning of the reduced Ru metal catalysts

  1. Simulations of Biased Agonists in the β2 Adrenergic Receptor with Accelerated Molecular Dynamics

    PubMed Central

    2013-01-01

    The biased agonism of the G protein-coupled receptors (GPCRs), where in addition to a traditional G protein-signaling pathway a GPCR promotes intracellular signals though β-arrestin, is a novel paradigm in pharmacology. Biochemical and biophysical studies have suggested that a GPCR forms a distinct ensemble of conformations signaling through the G protein and β-arrestin. Here we report on the dynamics of the β2 adrenergic receptor bound to the β-arrestin and G protein-biased agonists and the empty receptor to further characterize the receptor conformational changes caused by biased agonists. We use conventional and accelerated molecular dynamics (aMD) simulations to explore the conformational transitions of the GPCR from the active state to the inactive state. We found that aMD simulations enable monitoring of the transition within the nanosecond time scale while capturing the known microscopic characteristics of the inactive states, such as the ionic lock, the inward position of F6.44, and water clusters. Distinct conformational states are shown to be stabilized by each biased agonist. In particular, in simulations of the receptor with the β-arrestin-biased agonist N-cyclopentylbutanepherine, we observe a different pattern of motions in helix 7 when compared to simulations with the G protein-biased agonist salbutamol that involves perturbations of the network of interactions within the NPxxY motif. Understanding the network of interactions induced by biased ligands and the subsequent receptor conformational shifts will lead to development of more efficient drugs. PMID:23879802

  2. Bio-Nanobattery Development and Characterization

    NASA Technical Reports Server (NTRS)

    King, Glen C.; Choi, Sang H.; Chu, Sang-Hyon; Kim, Jae-Woo; Watt, Gerald D.; Lillehei, Peter T.; Park, Yeonjoon; Elliott, James R.

    2005-01-01

    A bio-nanobattery is an electrical energy storage device that utilizes organic materials and processes on an atomic, or nanometer-scale. The bio-nanobattery under development at NASA s Langley Research Center provides new capabilities for electrical power generation, storage, and distribution as compared to conventional power storage systems. Most currently available electronic systems and devices rely on a single, centralized power source to supply electrical power to a specified location in the circuit. As electronic devices and associated components continue to shrink in size towards the nanometer-scale, a single centralized power source becomes impractical. Small systems, such as these, will require distributed power elements to reduce Joule heating, to minimize wiring quantities, and to allow autonomous operation of the various functions performed by the circuit. Our research involves the development and characterization of a bio-nanobattery using ferritins reconstituted with both an iron core (Fe-ferritin) and a cobalt core (Co-ferritin). Synthesis and characterization of the Co-ferritin and Fe-ferritin electrodes were performed, including reducing capability and the half-cell electrical potentials. Electrical output of nearly 0.5 V for the battery cell was measured. Ferritin utilizing other metallic cores were also considered to increase the overall electrical output. Two dimensional ferritin arrays were produced on various substrates to demonstrate the feasibility of a thin-film nano-scaled power storage system for distributed power storage applications. The bio-nanobattery will be ideal for nanometerscaled electronic applications, due to the small size, high energy density, and flexible thin-film structure. A five-cell demonstration article was produced for concept verification and bio-nanobattery characterization. Challenges to be addressed include the development of a multi-layered thin-film, increasing the energy density, dry-cell bionanobattery

  3. Bio-oils from biomass slow pyrolysis: a chemical and toxicological screening.

    PubMed

    Cordella, Mauro; Torri, Cristian; Adamiano, Alessio; Fabbri, Daniele; Barontini, Federica; Cozzani, Valerio

    2012-09-15

    Bio-oils were produced from bench-scale slow-pyrolysis of three different biomass samples (corn stalks, poplar and switchgrass). Experimental protocols were developed and applied in order to screen their chemical composition. Several hazardous compounds were detected in the bio-oil samples analysed, including phenols, furans and polycyclic aromatic hydrocarbons. A procedure was outlined and applied to the assessment of toxicological and carcinogenic hazards of the bio-oils. The following hazardous properties were considered: acute toxicity; ecotoxicity; chronic toxicity; carcinogenicity. Parameters related to these properties were quantified for each component identified in the bio-oils and overall values were estimated for the bio-oils. The hazard screening carried out for the three bio-oils considered suggested that: (i) hazards to human health could be associated with chronic exposures to the bio-oils; (ii) acute toxic effects on humans and eco-toxic effects on aquatic ecosystems could also be possible in the case of loss of containment; and (iii) bio-oils may present a marginal potential carcinogenicity. The approach outlined allows the collection of screening information on the potential hazards posed by the bio-oils. This can be particularly useful when limited time and analytical resources reduce the possibility to obtain detailed specific experimental data. Copyright © 2012 Elsevier B.V. All rights reserved.

  4. Stabilization of Bio-Oil Fractions for Insertion into Petroleum Refineries

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Brown, Robert C.; Smith, Ryan; Wright, Mark

    This project is part of a collaboration effort between Iowa State University (ISU), University of Oklahoma (OK) and Pacific Northwest National Laboratory (PNNL). The purpose of this project is to stabilize bio-oil fractions and improve their suitability for insertion into petroleum refineries. Bio-oil from fast pyrolysis of biomass is a complex mixture of unstable organic compounds. These organic compounds react under standard room conditions resulting in increases in bio-oil viscosity and water content – both detrimental for bio-oil storage and transportation. This study employed fractionation and upgrading systems to improve the stability of bio-oil. The fractionation system consists of amore » series of condensers, and electrostatic precipitators designed to separate bio-oil into five fractions: soluble carbohydrates (SF1&2), clean phenolic oligomers (CPO) and middle fraction (SF3&4), light oxygenates (SF5). A two-stage upgrading process was designed to process bio-oil stage fractions into stable products that can be inserted into a refinery. In the upgrading system, heavy and middle bio-oil fractions were upgraded into stable oil via cracking and subsequent hydrodeoxygenation. The light oxygenate fraction was steam reformed to provide a portion of requisite hydrogen for hydroprocessing. Hydrotreating and hydrocracking employed hydrogen from natural gas, fuel gas and light oxygenates reforming. The finished products from this study consist of gasoline- and diesel-blend stock fuels.« less

  5. An ex situ evaluation of TBA- and MTBE-baited bio-traps.

    PubMed

    North, Katharine P; Mackay, Douglas M; Annable, Michael D; Sublette, Kerry L; Davis, Greg; Holland, Reef B; Petersen, Daniel; Scow, Kate M

    2012-08-01

    Aquifer microbial communities can be investigated using Bio-traps(®) ("bio-traps"), passive samplers containing Bio-Sep(®) beads ("bio-beads") that are deployed in monitoring wells to be colonized by bacteria delivered via groundwater flow through the well. When bio-beads are "baited" with organic contaminants enriched in (13)C, stable isotope probing allows assessment of the composition and activity of the microbial community. This study used an ex situ system fed by groundwater continuously extracted from an adjacent monitoring well within an experimentally-created aerobic zone treating a tert-butyl alcohol (TBA) plume. The goal was to evaluate aspects of bio-trap performance that cannot be studied quantitatively in situ. The measured groundwater flow through a bio-trap housing suggests that such traps might typically "sample" about 1.8 L per month. The desorption of TBA or methyl tert-butyl ether (MTBE) bait from bio-traps during a typical deployment duration of 6 weeks was approximately 90% and 45%, respectively, of the total initial bait load, with initially high rate of mass loss that decreased markedly after a few days. The concentration of TBA in groundwater flowing by the TBA-baited bio-beads was estimated to be as high as 3400 mg/L during the first few days, which would be expected to inhibit growth of TBA-degrading microbes. Initial inhibition was also implied for the MTBE-baited bio-trap, but at lower concentrations and for a shorter time. After a few days, concentrations in groundwater flowing through the bio-traps dropped below inhibitory concentrations but remained 4-5 orders of magnitude higher than TBA or MTBE concentrations within the aquifer at the experimental site. Desorption from the bio-beads during ex situ deployment occurred at first as predicted by prior sorption analyses of bio-beads but with apparent hysteresis thereafter, possibly due to mass transfer limitations caused by colonizing microbes. These results suggest that TBA- or MTBE

  6. An ex situ evaluation of TBA- and MTBE-baited bio-traps

    PubMed Central

    North, Katharine P.; Mackay, Douglas M.; Annable, Michael D.; Sublette, Kerry L.; Davis, Greg; Holland, Reef B.; Petersen, Daniel; Scow, Kate M.

    2013-01-01

    Aquifer microbial communities can be investigated using Bio-traps® (“bio-traps”), passive samplers containing Bio-Sep® beads (“bio-beads”) that are deployed in monitoring wells to be colonized by bacteria delivered via groundwater flow through the well. When bio-beads are “baited” with organic contaminants enriched in 13C, stable isotope probing allows assessment of the composition and activity of the microbial community. This study used an ex situ system fed by groundwater continuously extracted from an adjacent monitoring well within an experimentally-created aerobic zone treating a tert-butyl alcohol (TBA) plume. The goal was to evaluate aspects of bio-trap performance that cannot be studied quantitatively in situ. The measured groundwater flow through a bio-trap housing suggests that such traps might typically “sample” about 1.8 L per month. The desorption of TBA or methyl tert-butyl ether (MTBE) bait from bio-traps during a typical deployment duration of 6 weeks was approximately 90% and 45%, respectively, of the total initial bait load, with initially high rate of mass loss that decreased markedly after a few days. The concentration of TBA in groundwater flowing by the TBA-baited bio-beads was estimated to be as high as 3400 mg/L during the first few days, which would be expected to inhibit growth of TBA-degrading microbes. Initial inhibition was also implied for the MTBE-baited bio-trap, but at lower concentrations and for a shorter time. After a few days, concentrations in groundwater flowing through the bio-traps dropped below inhibitory concentrations but remained 4–5 orders of magnitude higher than TBA or MTBE concentrations within the aquifer at the experimental site. Desorption from the bio-beads during ex situ deployment occurred at first as predicted by prior sorption analyses of bio-beads but with apparent hysteresis thereafter, possibly due to mass transfer limitations caused by colonizing microbes. These results suggest that

  7. BioMICADAS: Compact next generation AMS system for pharmaceutical science

    NASA Astrophysics Data System (ADS)

    Schulze-König, Tim; Dueker, Stephen R.; Giacomo, Jason; Suter, Martin; Vogel, John S.; Synal, Hans-Arno

    2010-04-01

    The next generation Accelerator Mass Spectrometer system specifically designed to address the needs of the growing pharmaceutical science market has passed validation testing. The system dubbed BioMICADAS is based on a previously developed compact carbon dating instrument, the MICADAS. Like its predecessor, it has an overall footprint of only 2.5 × 3 m 2 and uses a 200 kV high voltage platform for tandem based ion acceleration. The ion source can accommodate samples as graphite or gaseous CO 2. It is equipped with two independently operating vacuum locks, allowing continuous measurement sequence and providing a capacity of ˜20,000 samples per annum. A barcoded cathode tracking system allows data capture into Laboratory Information Management System (LIMS) for Good Laboratory Practices (GLP) regulated work. It can be housed in research laboratories alongside other complementary bioanalytical equipment and operated by general laboratory staff as the system is designed to be robust and user-friendly. The system has undergone rigorous validation over the range from 0.1 to 100 Modern Carbon, including accuracy, linearity, robustness, and precision experiments over the course of 7 months. It has been shipped and installed at the site of our collaborative partner, Vitalea Science in Davis, California. The installation process took ˜2 weeks from boxes to beam. The feasibility of the system to determine the absolute specific activity of biogenic samples was also shown by using the method of isotopic dilution.

  8. Cyanobacteria: A Precious Bio-resource in Agriculture, Ecosystem, and Environmental Sustainability

    PubMed Central

    Singh, Jay Shankar; Kumar, Arun; Rai, Amar N.; Singh, Devendra P.

    2016-01-01

    Keeping in view, the challenges concerning agro-ecosystem and environment, the recent developments in biotechnology offers a more reliable approach to address the food security for future generations and also resolve the complex environmental problems. Several unique features of cyanobacteria such as oxygenic photosynthesis, high biomass yield, growth on non-arable lands and a wide variety of water sources (contaminated and polluted waters), generation of useful by-products and bio-fuels, enhancing the soil fertility and reducing green house gas emissions, have collectively offered these bio-agents as the precious bio-resource for sustainable development. Cyanobacterial biomass is the effective bio-fertilizer source to improve soil physico-chemical characteristics such as water-holding capacity and mineral nutrient status of the degraded lands. The unique characteristics of cyanobacteria include their ubiquity presence, short generation time and capability to fix the atmospheric N2. Similar to other prokaryotic bacteria, the cyanobacteria are increasingly applied as bio-inoculants for improving soil fertility and environmental quality. Genetically engineered cyanobacteria have been devised with the novel genes for the production of a number of bio-fuels such as bio-diesel, bio-hydrogen, bio-methane, synga, and therefore, open new avenues for the generation of bio-fuels in the economically sustainable manner. This review is an effort to enlist the valuable information about the qualities of cyanobacteria and their potential role in solving the agricultural and environmental problems for the future welfare of the planet. PMID:27148218

  9. Cyanobacteria: A Precious Bio-resource in Agriculture, Ecosystem, and Environmental Sustainability.

    PubMed

    Singh, Jay Shankar; Kumar, Arun; Rai, Amar N; Singh, Devendra P

    2016-01-01

    Keeping in view, the challenges concerning agro-ecosystem and environment, the recent developments in biotechnology offers a more reliable approach to address the food security for future generations and also resolve the complex environmental problems. Several unique features of cyanobacteria such as oxygenic photosynthesis, high biomass yield, growth on non-arable lands and a wide variety of water sources (contaminated and polluted waters), generation of useful by-products and bio-fuels, enhancing the soil fertility and reducing green house gas emissions, have collectively offered these bio-agents as the precious bio-resource for sustainable development. Cyanobacterial biomass is the effective bio-fertilizer source to improve soil physico-chemical characteristics such as water-holding capacity and mineral nutrient status of the degraded lands. The unique characteristics of cyanobacteria include their ubiquity presence, short generation time and capability to fix the atmospheric N2. Similar to other prokaryotic bacteria, the cyanobacteria are increasingly applied as bio-inoculants for improving soil fertility and environmental quality. Genetically engineered cyanobacteria have been devised with the novel genes for the production of a number of bio-fuels such as bio-diesel, bio-hydrogen, bio-methane, synga, and therefore, open new avenues for the generation of bio-fuels in the economically sustainable manner. This review is an effort to enlist the valuable information about the qualities of cyanobacteria and their potential role in solving the agricultural and environmental problems for the future welfare of the planet.

  10. Synthesis and CO2/CH4 separation peformance of Bio-MOF-1 membranes

    NASA Astrophysics Data System (ADS)

    Bohrman, Joseph Allen

    The separation of carbon dioxide from natural gas is of great interest from the environmental and energy perspective, respectively. From the environmental point of view, capturing CO2 effectively from power plants can have a positive impact on reducing greenhouse gas emissions. From the energy point of view, CO2 is an undesirable impurity in natural gas wells, with concentrations as high as 70%. Membrane technology can play a major role in making natural gas purification processes economically feasible. A novel membrane composed of Metal-organic-framework material Zn 8(Ad)4(BPDC)6O 2Me2NH2 (Bio-MOF-1) was designed and created to effectively separate CO2/CH4 gas mixtures. The crystalline structure, composition, and textural properties of Bio-MOF-1 membranes were confirmed through x-ray diffractometry, CHN analysis, transmission electron microscopy, adsorption measurements and BET surface area. A secondary seeded growth approach was employed to prepare these membranes on tubular stainless steel porous support. These membranes displayed high CO2 permeances (11.5x10-7 mol / m2 s Pa) and moderate CO2/CH4 separation selectivities (1.2--2.5). The observed selectivities are above the Knudsen selectivity and indicate that the separation is promoted by preferential CO2 adsorption over CH4. This preferential adsorption is attributed to the presence of adeninate amino basic sites present in the Bio-MOF-1 structure. The work demonstrated shows the feasibility of the development of a novel type of membrane that could be promising for diverse molecular gas separations.

  11. How accelerated biological aging can affect solar reflective polymeric based building materials

    NASA Astrophysics Data System (ADS)

    Ferrari, C.; Santunione, G.; Libbra, A.; Muscio, A.; Sgarbi, E.

    2017-11-01

    Among the main issues concerning building materials, in particular outdoor ones, one can identify the colonization by microorganisms referred to as biological aggression. This can affect not only the aesthetical aspect but also the thermal performance of solar reflective materials. In order to improve the reliability of tests aimed to assess the resistance to biological aggression and contextually reduce the test duration, an accelerated test method has been developed. It is based on a lab reproducible setup where specific and controlled environmental and boundary conditions are imposed to accelerate as much as possible biological growth on building materials. Due to their widespread use, polymeric materials have been selected for the present analysis, in the aim of reaching an advanced bio-aged level in a relatively short time (8 weeks or less) and at the same time comparatively evaluate different materials under a given set of ageing conditions. Surface properties before, during and after ageing have been investigated by surface, microstructural and chemical analyses, as well as by examination of time progressive images to assess bacterial and algal growth rate.

  12. Investigation of chemical modifications of micro- and macromolecules in bio-oil during hydrodeoxygenation with Pd/C catalyst in supercritical ethanol.

    PubMed

    Oh, Shinyoung; Hwang, Hyewon; Choi, Hang Seok; Choi, Joon Weon

    2014-12-01

    Miscanthus bio-oil was subjected to hydrodeoxygenation (HDO) with Pd/C at different temperatures (250, 300 and 350°C) and times (30, 45 and 60 min) to investigate the chemical modification of micro- and macromolecules in bio-oil. Four main products - char, gas and two immiscible oils (light and heavy oil) - were obtained from the HDO reaction. Yields of heavy oil as a targeting product of HDO varied from 60% to 13%, whereas those of gas and char were ranged from 7% to 36% and 6% to 17%, respectively. Water content was estimated to<1% and heating value was 26-31 MJ kg(-1). Reduction of unstable oxygen-containing compounds such as acids (2-hydroxy-butanoic acid), aldehydes (furfural), alcohols (butanedial) and sugars (levoglucosan) were characteristic in heavey oil. Apart from hydrogenation and deoxygenation, micromolecules in bio-oil were plausibly modified to stable ketones, esters and saturated components via demethoxylation, dealkylation, decarbonylation, dehydroxylation and ring opening. Macromolecular lignin fragments (referred to as pyrolytic lignins in bio-oil and phenol polymers in heavy oil) were extracted and subjected to several analyses. Approximately 60% of the pyrolytic lignins were decomposed into low molecular weight compounds during HDO reaction. Moreover, essential functional groups, OCH3 and phen-OH groups attached to pyrolytic lignin, were severely modified during HDO reaction. Copyright © 2014 Elsevier Ltd. All rights reserved.

  13. The BioCyc collection of microbial genomes and metabolic pathways.

    PubMed

    Karp, Peter D; Billington, Richard; Caspi, Ron; Fulcher, Carol A; Latendresse, Mario; Kothari, Anamika; Keseler, Ingrid M; Krummenacker, Markus; Midford, Peter E; Ong, Quang; Ong, Wai Kit; Paley, Suzanne M; Subhraveti, Pallavi

    2017-08-17

    BioCyc.org is a microbial genome Web portal that combines thousands of genomes with additional information inferred by computer programs, imported from other databases and curated from the biomedical literature by biologist curators. BioCyc also provides an extensive range of query tools, visualization services and analysis software. Recent advances in BioCyc include an expansion in the content of BioCyc in terms of both the number of genomes and the types of information available for each genome; an expansion in the amount of curated content within BioCyc; and new developments in the BioCyc software tools including redesigned gene/protein pages and metabolite pages; new search tools; a new sequence-alignment tool; a new tool for visualizing groups of related metabolic pathways; and a facility called SmartTables, which enables biologists to perform analyses that previously would have required a programmer's assistance. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  14. Implementation of metal-friendly EAM/FS-type semi-empirical potentials in HOOMD-blue: A GPU-accelerated molecular dynamics software

    NASA Astrophysics Data System (ADS)

    Yang, Lin; Zhang, Feng; Wang, Cai-Zhuang; Ho, Kai-Ming; Travesset, Alex

    2018-04-01

    We present an implementation of EAM and FS interatomic potentials, which are widely used in simulating metallic systems, in HOOMD-blue, a software designed to perform classical molecular dynamics simulations using GPU accelerations. We first discuss the details of our implementation and then report extensive benchmark tests. We demonstrate that single-precision floating point operations efficiently implemented on GPUs can produce sufficient accuracy when compared against double-precision codes, as demonstrated in test simulations of calculations of the glass-transition temperature of Cu64.5Zr35.5, and pair correlation function g (r) of liquid Ni3Al. Our code scales well with the size of the simulating system on NVIDIA Tesla M40 and P100 GPUs. Compared with another popular software LAMMPS running on 32 cores of AMD Opteron 6220 processors, the GPU/CPU performance ratio can reach as high as 4.6. The source code can be accessed through the HOOMD-blue web page for free by any interested user.

  15. Alkaline hydrothermal liquefaction of swine carcasses to bio-oil.

    PubMed

    Zheng, Ji-Lu; Zhu, Ming-Qiang; Wu, Hai-tang

    2015-09-01

    It is imperative that swine carcasses are disposed of safely, practically and economically. Alkaline hydrothermal liquefaction of swine carcasses to bio-oil was performed. Firstly, the effects of temperature, reaction time and pH value on the yield of each liquefaction product were determined. Secondly, liquefaction products, including bio-oil and solid residue, were characterized. Finally, the energy recovery ratio (ERR), which was defined as the energy of the resultant products compared to the energy input of the material, was investigated. Our experiment shows that reaction time had certain influence on the yield of liquefaction products, but temperature and pH value had bigger influence on the yield of liquefaction products. Yields of 62.2wt% bio-oil, having a high heating value of 32.35MJ/kg and a viscosity of 305cp, and 22wt% solid residue were realized at a liquefaction temperature of 250°C, a reaction time of 60min and a pH value of 9.0. The bio-oil contained up to hundreds of different chemical components that may be classified according to functional groups. Typical compound classes in the bio-oil were hydrocarbons, organic acids, esters, ketones and heterocyclics. The energy recovery ratio (ERR) reached 93.63%. The bio-oil is expected to contribute to fossil fuel replacement in stationary applications, including boilers and furnaces, and upgrading processes for the bio-oil may be used to obtain liquid transport fuels. Copyright © 2015 Elsevier Ltd. All rights reserved.

  16. BioWarehouse: a bioinformatics database warehouse toolkit

    PubMed Central

    Lee, Thomas J; Pouliot, Yannick; Wagner, Valerie; Gupta, Priyanka; Stringer-Calvert, David WJ; Tenenbaum, Jessica D; Karp, Peter D

    2006-01-01

    Background This article addresses the problem of interoperation of heterogeneous bioinformatics databases. Results We introduce BioWarehouse, an open source toolkit for constructing bioinformatics database warehouses using the MySQL and Oracle relational database managers. BioWarehouse integrates its component databases into a common representational framework within a single database management system, thus enabling multi-database queries using the Structured Query Language (SQL) but also facilitating a variety of database integration tasks such as comparative analysis and data mining. BioWarehouse currently supports the integration of a pathway-centric set of databases including ENZYME, KEGG, and BioCyc, and in addition the UniProt, GenBank, NCBI Taxonomy, and CMR databases, and the Gene Ontology. Loader tools, written in the C and JAVA languages, parse and load these databases into a relational database schema. The loaders also apply a degree of semantic normalization to their respective source data, decreasing semantic heterogeneity. The schema supports the following bioinformatics datatypes: chemical compounds, biochemical reactions, metabolic pathways, proteins, genes, nucleic acid sequences, features on protein and nucleic-acid sequences, organisms, organism taxonomies, and controlled vocabularies. As an application example, we applied BioWarehouse to determine the fraction of biochemically characterized enzyme activities for which no sequences exist in the public sequence databases. The answer is that no sequence exists for 36% of enzyme activities for which EC numbers have been assigned. These gaps in sequence data significantly limit the accuracy of genome annotation and metabolic pathway prediction, and are a barrier for metabolic engineering. Complex queries of this type provide examples of the value of the data warehousing approach to bioinformatics research. Conclusion BioWarehouse embodies significant progress on the database integration problem for

  17. Bio-threat preparedness: Need for a paradigm shift.

    PubMed

    Jindal, A K; Roy, Kaushik

    2014-04-01

    India of late has been vulnerable to Chemical, Biological, Radiological and Nuclear (CBRN) threat, on account of its unique geographic position. Biological threat is an imminent threat in the hands of a terrorist. The public health system of our country is overburdened due to its present role and bio-attack response is not a priority area. This paper suggests that as the prime focus is on the CR and N threats in the integrated CBRN preparedness strategy and that specialized and technical forces are needed to deal with a bio-threat; hence there is a need for a paradigm shift in policy. The emerging field of bio-threat needs to be delinked from the joint family of 'CBRN', with consequent structural and functional changes. A separate specialized cadre needs to be formed for dealing with bio-threat, created from the pool of doctors and non-medical scientists from the AFMS and the DRDO. Structural changes are needed in the organization, to bring in the resources of NCDC, New Delhi for enhanced disease surveillance capacity and creation of a bio-threat mitigation node in the AFMC, Pune.

  18. Accelerator mass spectrometry for measurement of long-lived radioisotopes.

    PubMed

    Elmore, D; Phillips, F M

    1987-05-01

    Particle accelerators, such as those built for research in nuclear physics, can also be used together with magnetic and electrostatic mass analyzers to measure rare isotopes at very low abundance ratios. All molecular ions can be eliminated when accelerated to energies of millions of electron volts. Some atomic isobars can be eliminated with the use of negative ions; others can be separated at high energies by measuring their rate of energy loss in a detector. The long-lived radioisotopes (10)Be, (14)C,(26)A1, 36Cl, and (129)1 can now be measured in small natural samples having isotopic abundances in the range 10(-12) to 10(- 5) and as few as 10(5) atoms. In the past few years, research applications of accelerator mass spectrometry have been concentrated in the earth sciences (climatology, cosmochemistry, environmental chemistry, geochronology, glaciology, hydrology, igneous petrogenesis, minerals exploration, sedimentology, and volcanology), in anthropology and archeology (radiocarbon dating), and in physics (searches for exotic particles and measurement of halflives). In addition, accelerator mass spectrometry may become an important tool for the materials and biological sciences.

  19. Accelerator Mass Spectrometry for Measurement of Long-Lived Radioisotopes

    NASA Astrophysics Data System (ADS)

    Elmore, David; Phillips, Fred M.

    1987-05-01

    Particle accelerators, such as those built for research in nuclear physics, can also be used together with magnetic and electrostatic mass analyzers to measure rare isotopes at very low abundance ratios. All molecular ions can be eliminated when accelerated to energies of millions of electron volts. Some atomic isobars can be eliminated with the use of negative ions; others can be separated at high energies by measuring their rate of energy loss in a detector. The long-lived radioisotopes 10Be, 14C, 26Al, 36Cl, and 129I can now be measured in small natural samples having isotopic abundances in the range 10-12 to 10-15 and as few as 105 atoms. In the past few years, research applications of accelerator mass spectrometry have been concentrated in the earth sciences (climatology, cosmochemistry, environmental chemistry, geochronology, glaciology, hydrology, igneous petrogenesis, minerals exploration, sedimentology, and volcanology), in anthropology and archeology (radiocarbon dating), and in physics (searches for exotic particles and measurement of half-lives). In addition, accelerator mass spectrometry may become an important tool for the materials and biological sciences.

  20. Creating a Bio-Inspired Solution to Prevent Erosion

    NASA Astrophysics Data System (ADS)

    Reher, R.; Martinez, A.; Cola, J.; Frost, D.

    2016-12-01

    Through the study of geophysical sciences, lessons can be developed which allow for the introduction of bio-inspired design and art concepts to K-5 elementary students. Students are placed into an engineering mindset in which they must apply the concepts of bio-geotechnics to observe how we can use nature to prevent and abate erosion. Problems are staged for students using realistic engineering scenarios such as erosion prevention through biomimicry and the study of anchorage characteristics of root structures in regard to stability of soil. Specifically, a lesson is introduced where students research, learn, and present information about bio-inspired designs to understand these concepts. They lean how plant roots differ in size and shape to stabilize soil. In addition, students perform a series of hands-on experiments which demonstrate how bio-cements and roots can slow erosion.

  1. Heterogeneous Deformable Modeling of Bio-Tissues and Haptic Force Rendering for Bio-Object Modeling

    NASA Astrophysics Data System (ADS)

    Lin, Shiyong; Lee, Yuan-Shin; Narayan, Roger J.

    This paper presents a novel technique for modeling soft biological tissues as well as the development of an innovative interface for bio-manufacturing and medical applications. Heterogeneous deformable models may be used to represent the actual internal structures of deformable biological objects, which possess multiple components and nonuniform material properties. Both heterogeneous deformable object modeling and accurate haptic rendering can greatly enhance the realism and fidelity of virtual reality environments. In this paper, a tri-ray node snapping algorithm is proposed to generate a volumetric heterogeneous deformable model from a set of object interface surfaces between different materials. A constrained local static integration method is presented for simulating deformation and accurate force feedback based on the material properties of a heterogeneous structure. Biological soft tissue modeling is used as an example to demonstrate the proposed techniques. By integrating the heterogeneous deformable model into a virtual environment, users can both observe different materials inside a deformable object as well as interact with it by touching the deformable object using a haptic device. The presented techniques can be used for surgical simulation, bio-product design, bio-manufacturing, and medical applications.

  2. Size dependent studies of metal nanoparticles with bio-fluorophores

    NASA Astrophysics Data System (ADS)

    Patil, Ajeetkumar; Ballary, Steffy; George, Sajan D.; Chidangil, Santhosh

    2017-06-01

    Interaction of noble metal nanoparticles (NPs) with fluorophores has been an important research area in the field of material science and biomedical field. In the proximity of a metal nanoparticle, there is a quenching or enhancement in the intrinsic fluorescence of the fluorophore . The conditional quenching of the fluorescence can be used for negative sensing whereas enhancement in the fluorescence can be used to gain greater sensitivity and high signal to noise ratio in the molecular sensing/imaging. The current work deals with the systematic studies to understand the fluorescence quenching for few bio-fluorophores (NADH and FAD) when interacted with different sized silver nano-particles of (10nm, 40nm and 100nm). Home assembled Laser Induced Fluorescence (LIF) set-up was used to study the fluorescence quenching of NADH and FAD for different sized silver nanoparticles.

  3. Bio-Security Proficiencies Project for Beginning Producers in 4-H

    ERIC Educational Resources Information Center

    Smith, Martin H.; Meehan, Cheryl L.; Borba, John A.

    2014-01-01

    Improving bio-security practices among 4-H members who raise and show project animals is important. Bio-security measures can reduce the risk of disease spread and mitigate potential health and economic risks of disease outbreaks involving animal and zoonotic pathogens. Survey data provided statistical evidence that the Bio-Security Proficiencies…

  4. Subattomole sensitivity in biological accelerator mass spectrometry.

    PubMed

    Salehpour, Mehran; Possnert, Göran; Bryhni, Helge

    2008-05-15

    The Uppsala University 5 MV Pelletron tandem accelerator has been used to study (14)C-labeled biological samples utilizing accelerator mass spectrometry (AMS) technology. We have adapted a sample preparation method for small biological samples down to a few tens of micrograms of carbon, involving among others, miniaturizing of the graphitization reactor. Standard AMS requires about 1 mg of carbon with a limit of quantitation of about 10 amol. Results are presented for a range of small sample sizes with concentrations down to below 1 pM of a pharmaceutical substance in human blood. It is shown that (14)C-labeled molecular markers can be routinely measured from the femtomole range down to a few hundred zeptomole (10 (-21) mol), without the use of any additional separation methods.

  5. Mercury ion thruster research, 1977. [plasma acceleration

    NASA Technical Reports Server (NTRS)

    Wilbur, P. J.

    1977-01-01

    The measured ion beam divergence characteristics of two and three-grid, multiaperture accelerator systems are presented. The effects of perveance, geometry, net-to-total accelerating voltage, discharge voltage and propellant are examined. The applicability of a model describing doubly-charged ion densities in mercury thrusters is demonstrated for an 8-cm diameter thruster. The results of detailed Langmuir probing of the interior of an operating cathode are given and used to determine the ionization fraction as a function of position upstream of the cathode orifice. A mathematical model of discharge chamber electron diffusion and collection processes is presented along with scaling laws useful in estimating performance of large diameter and/or high specific impluse thrusters. A model describing the production of ionized molecular nitrogen in ion thrusters is included.

  6. Bio-Monitoring of Ozone by Young Students

    ERIC Educational Resources Information Center

    Lorenzini, Giacomo; Nali, Cristina

    2004-01-01

    An educational pilot project on the bio-monitoring of air quality was carried out in the Umbria Region of Central Italy. It involved about 1000 young students (ages 4 to 16) from 42 schools of 16 municipalities in active biomonitoring of tropospheric ozone with bio-indicator sensitive tobacco seedlings. Some 6500 raw biological readings were used…

  7. Recent progress in making protein microarray through BioLP

    NASA Astrophysics Data System (ADS)

    Yang, Rusong; Wei, Lian; Feng, Ying; Li, Xiujian; Zhou, Quan

    2017-02-01

    Biological laser printing (BioLP) is a promising biomaterial printing technique. It has the advantage of high resolution, high bioactivity, high printing frequency and small transported liquid amount. In this paper, a set of BioLP device is design and made, and protein microarrays are printed by this device. It's found that both laser intensity and fluid layer thickness have an influence on the microarrays acquired. Besides, two kinds of the fluid layer coating methods are compared, and the results show that blade coating method is better than well-coating method in BioLP. A microarray of 0.76pL protein microarray and a "NUDT" patterned microarray are printed to testify the printing ability of BioLP.

  8. Neuroscience and Accelerator Mass Spectrometry

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Palmblad, M N; Buchholz, B A; Hillegonds, D J

    Accelerator mass spectrometry (AMS) is a mass spectrometric method for quantifying rare isotopes. It has had great impact in geochronology and archaeology and is now being applied in biomedicine. AMS measures radioisotopes such as {sup 3}H, {sup 14}C, {sup 26}Al, {sup 36}Cl and {sup 41}Ca, with zepto- or attomole sensitivity and high precision and throughput, enabling safe human pharmacokinetic studies involving: microgram doses, agents having low bioavailability, or toxicology studies where administered doses must be kept low (<1 {micro}g/kg). It is used to study long-term pharmacokinetics, to identify biomolecular interactions, to determine chronic and low-dose effects or molecular targets ofmore » neurotoxic substances, to quantify transport across the blood-brain barrier and to resolve molecular turnover rates in the human brain on the timescale of decades. We will here review how AMS is applied in neurotoxicology and neuroscience.« less

  9. Polymerization and Structure of Bio-Based Plastics: A Computer Simulation

    NASA Astrophysics Data System (ADS)

    Khot, Shrikant N.; Wool, Richard P.

    2001-03-01

    We recently examined several hundred chemical pathways to convert chemically functionalized plant oil triglycerides, monoglycerides and reactive diluents into high performance plastics with a broad range of properties (US Patent No. 6,121,398). The resulting polymers had linear, branched, light- and highly-crosslinked chain architectures and could be used as pressure sensitive adhesives, elastomers and high performance rigid thermoset composite resins. To optimize the molecular design and minimize the number of chemical trials in this system with excess degrees of freedom, we developed a computer simulation of the free radical polymerization process. The triglyceride structure, degree of chemical substitution, mole fractions, fatty acid distribution function, and reaction kinetic parameters were used as initial inputs on a 3d lattice simulation. The evolution of the network fractal structure was computed and used to measure crosslink density, dangling ends, degree of reaction and defects in the lattice. The molecular connectivity was used to determine strength via a vector percolation model of fracture. The simulation permitted the optimal design of new bio-based materials with respect to monomer selection, cure reaction conditions and desired properties. Supported by the National Science Foundation

  10. Advancing sustainable forestry by using engineered wood or bio-composites

    Treesearch

    Jerrold E. Winandy

    2005-01-01

    As worldwide demand for timber and bio-fiber resources grows, sustainable resource management and industrial utilization must collaborate to develop a shared vision for both long-term sustainable management of forest and bio-resources and sustainable economic development. Engineered wood- and bio-composites offer a tool that can both achieve resource sustainability and...

  11. Lasers for bio-optics

    NASA Astrophysics Data System (ADS)

    Sona, Alberto

    1992-03-01

    Lasers are being increasingly used in bioptics and in life sciences in general, especially for medical applications for therapy and diagnostics. Lasers are also broadly used in environment sciences to monitor atmospheric parameters and concentrations of molecular species of natural origin or coming from human activities such as the various kind of pollutants. The peculiar features of lasers exploited in these areas are mainly the capability of developing an action or performing a measurement without physical contact with the target and, if required, from a remote position with the assistance of suitable beam delivery systems such as telescopes, microscopes, or optical fibers. These features are directly related to the space and time coherence of the laser light and to the energy storage capability of the laser material which allow an extremely effective concentration of the beam energy in space, direction frequency, or time. A short description of the principle of operation and relevant properties of lasers are given and the most significant properties of the laser emission are briefly reviewed. Lasers for medical applications (mainly for therapy) will be mentioned, pointing out the specific property exploited for the various applications. Finally, examples of laser applications to the environmental sciences will be reported. A summary of the properties exploited in the various bio-optical applications is shown.

  12. The modern temperature-accelerated dynamics approach

    DOE PAGES

    Zamora, Richard J.; Uberuaga, Blas P.; Perez, Danny; ...

    2016-06-01

    Accelerated molecular dynamics (AMD) is a class of MD-based methods used to simulate atomistic systems in which the metastable state-to-state evolution is slow compared with thermal vibrations. Temperature-accelerated dynamics (TAD) is a particularly efficient AMD procedure in which the predicted evolution is hastened by elevating the temperature of the system and then recovering the correct state-to-state dynamics at the temperature of interest. TAD has been used to study various materials applications, often revealing surprising behavior beyond the reach of direct MD. This success has inspired several algorithmic performance enhancements, as well as the analysis of its mathematical framework. Recently, thesemore » enhancements have leveraged parallel programming techniques to enhance both the spatial and temporal scaling of the traditional approach. Here, we review the ongoing evolution of the modern TAD method and introduce the latest development: speculatively parallel TAD.« less

  13. Revealing the transcriptomic complexity of switchgrass by PacBio long-read sequencing.

    PubMed

    Zuo, Chunman; Blow, Matthew; Sreedasyam, Avinash; Kuo, Rita C; Ramamoorthy, Govindarajan Kunde; Torres-Jerez, Ivone; Li, Guifen; Wang, Mei; Dilworth, David; Barry, Kerrie; Udvardi, Michael; Schmutz, Jeremy; Tang, Yuhong; Xu, Ying

    2018-01-01

    Switchgrass ( Panicum virgatum L.) is an important bioenergy crop widely used for lignocellulosic research. While extensive transcriptomic analyses have been conducted on this species using short read-based sequencing techniques, very little has been reliably derived regarding alternatively spliced (AS) transcripts. We present an analysis of transcriptomes of six switchgrass tissue types pooled together, sequenced using Pacific Biosciences (PacBio) single-molecular long-read technology. Our analysis identified 105,419 unique transcripts covering 43,570 known genes and 8795 previously unknown genes. 45,168 are novel transcripts of known genes. A total of 60,096 AS transcripts are identified, 45,628 being novel. We have also predicted 1549 transcripts of genes involved in cell wall construction and remodeling, 639 being novel transcripts of known cell wall genes. Most of the predicted transcripts are validated against Illumina-based short reads. Specifically, 96% of the splice junction sites in all the unique transcripts are validated by at least five Illumina reads. Comparisons between genes derived from our identified transcripts and the current genome annotation revealed that among the gene set predicted by both analyses, 16,640 have different exon-intron structures. Overall, substantial amount of new information is derived from the PacBio RNA data regarding both the transcriptome and the genome of switchgrass.

  14. Bio-optimized energy transfer in densely packed fluorescent protein enables near-maximal luminescence and solid-state lasers.

    PubMed

    Gather, Malte C; Yun, Seok Hyun

    2014-12-08

    Bioluminescent organisms are likely to have an evolutionary drive towards high radiance. As such, bio-optimized materials derived from them hold great promise for photonic applications. Here, we show that biologically produced fluorescent proteins retain their high brightness even at the maximum density in solid state through a special molecular structure that provides optimal balance between high protein concentration and low resonance energy transfer self-quenching. Dried films of green fluorescent protein show low fluorescence quenching (-7 dB) and support strong optical amplification (gnet=22 cm(-1); 96 dB cm(-1)). Using these properties, we demonstrate vertical cavity surface emitting micro-lasers with low threshold (<100 pJ, outperforming organic semiconductor lasers) and self-assembled all-protein ring lasers. Moreover, solid-state blends of different proteins support efficient Förster resonance energy transfer, with sensitivity to intermolecular distance thus allowing all-optical sensing. The design of fluorescent proteins may be exploited for bio-inspired solid-state luminescent molecules or nanoparticles.

  15. Bio-optimized energy transfer in densely packed fluorescent protein enables near-maximal luminescence and solid-state lasers

    PubMed Central

    Gather, Malte C.; Yun, Seok Hyun

    2015-01-01

    Bioluminescent organisms are likely to have an evolutionary drive towards high radiance. As such, bio-optimized materials derived from them hold great promise for photonic applications. Here we show that biologically produced fluorescent proteins retain their high brightness even at the maximum density in solid state through a special molecular structure that provides optimal balance between high protein concentration and low resonance energy transfer self-quenching. Dried films of green fluorescent protein show low fluorescence quenching (−7 dB) and support strong optical amplification (gnet = 22 cm−1; 96 dB cm−1). Using these properties, we demonstrate vertical cavity surface emitting micro-lasers with low threshold (<100 pJ, outperforming organic semiconductor lasers) and self-assembled all-protein ring lasers. Moreover, solid-state blends of different proteins support efficient Förster resonance energy transfer, with sensitivity to intermolecular distance thus allowing all-optical sensing. The design of fluorescent proteins may be exploited for bio-inspired solid-state luminescent molecules or nanoparticles. PMID:25483850

  16. [Research progress on the technique and materials for three-dimensional bio-printing].

    PubMed

    Yang, Runhuai; Chen, Yueming; Ma, Changwang; Wang, Huiqin; Wang, Shuyue

    2017-04-01

    Three-dimensional (3D) bio-printing is a novel engineering technique by which the cells and support materials can be manufactured to a complex 3D structure. Compared with other 3D printing methods, 3D bio-printing should pay more attention to the biocompatible environment of the printing methods and the materials. Aimed at studying the feature of the 3D bio-printing, this paper mainly focuses on the current research state of 3D bio-printing, with the techniques and materials of the bio-printing especially emphasized. To introduce current printing methods, the inkjet method, extrusion method, stereolithography skill and laser-assisted technique are described. The printing precision, process, requirements and influence of all the techniques on cell status are compared. For introduction of the printing materials, the cross-link, biocompatibility and applications of common bio-printing materials are reviewed and compared. Most of the 3D bio-printing studies are being remained at the experimental stage up to now, so the review of 3D bio-printing could improve this technique for practical use, and it could also contribute to the further development of 3D bio-printing.

  17. Computing through Scientific Abstractions in SysBioPS

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Chin, George; Stephan, Eric G.; Gracio, Deborah K.

    2004-10-13

    Today, biologists and bioinformaticists have a tremendous amount of computational power at their disposal. With the availability of supercomputers, burgeoning scientific databases and digital libraries such as GenBank and PubMed, and pervasive computational environments such as the Grid, biologists have access to a wealth of computational capabilities and scientific data at hand. Yet, the rapid development of computational technologies has far exceeded the typical biologist’s ability to effectively apply the technology in their research. Computational sciences research and development efforts such as the Biology Workbench, BioSPICE (Biological Simulation Program for Intra-Cellular Evaluation), and BioCoRE (Biological Collaborative Research Environment) are importantmore » in connecting biologists and their scientific problems to computational infrastructures. On the Computational Cell Environment and Heuristic Entity-Relationship Building Environment projects at the Pacific Northwest National Laboratory, we are jointly developing a new breed of scientific problem solving environment called SysBioPSE that will allow biologists to access and apply computational resources in the scientific research context. In contrast to other computational science environments, SysBioPSE operates as an abstraction layer above a computational infrastructure. The goal of SysBioPSE is to allow biologists to apply computational resources in the context of the scientific problems they are addressing and the scientific perspectives from which they conduct their research. More specifically, SysBioPSE allows biologists to capture and represent scientific concepts and theories and experimental processes, and to link these views to scientific applications, data repositories, and computer systems.« less

  18. Optical bio-sniffer for methyl mercaptan in halitosis.

    PubMed

    Mitsubayashi, Kohji; Minamide, Takeshi; Otsuka, Kimio; Kudo, Hiroyuki; Saito, Hirokazu

    2006-07-28

    An optical bio-sniffer for methyl mercaptan (MM) one of major odorous chemicals in halitosis (bad breath) was constructed by immobilizing monoamine oxidase type A (MAO-A) onto a tip of a fiber optic oxygen sensor (od: 1.59 mm) with an oxygen sensitive ruthenium organic complex (excitation: 470 nm, fluorescent: 600 nm). A flow cell for circulating buffer solution was applied to rinse and clean the tip of the device like nasal mucosa. In order to amplify the bio-sniffer output, a substrate regeneration cycle caused by coupling MAO-A with l-ascorbic acid (AsA) as reducing reaction with reagent system was applied to the sensor system. After evaluating the sensor characteristics using a gas flow measurement system with a gas generator, the optical bio-sniffer was applied to expired gases from healthy male volunteers for halitosis analysis as a physiological application. The optical bio-sniffer was applied to detect the oxygen consumption induced by MAO-A enzymatic reaction (and AsA chemical reduction) with gaseous MM application. The bio-sniffer was calibrated against MM vapor from 8.7 to 11500 ppb with correlation coefficient of 0.977, including a MM threshold (200 ppb) of pathologic halitosis and the human sense of smell level 3.5 (10.0 ppb), with good gas-selectivity based on the MAO-A substrate specificity. As the result of the physiological application, the optical bio-sniffer could successfully monitor the MM level change in breath samples during daytime, which is consistent with the previously reported results.

  19. The electromagnetic bio-field: clinical experiments and interferences.

    PubMed

    Burnei, G; Hodorogea, D; Georgescu, I; Gavriliu, Ş; Drăghici, I; Dan, D; Vlad, C; Drăghici, L

    2012-06-12

    One of the most important factors is the technical and scientifically rapid development that is continually modifying the world we live in and polluting it with electromagnetic radiations. A functional and structural influence of magnetic and electromagnetic field on living organisms is presented in the literature by many performed experiments. The notion of bio-field represents the electromagnetic field generated by the bio-structures, not only in their normal physiological activities but also in their pathological states. There is a tight interdependency between the bio-field and the bio-structure, which respects the primary notion of an electromagnetic field given by the Maxwell-Faraday laws, in which, the electromagnetic phenomena are simplified to the field variations. These variations can be expressed in a coherent differential equation system that bounds the field vectors to different space points at different time moments. The living organisms cannot contain electrostatic and magneto-static fields due to the intense activity of the bio-structures. The biochemical reactions that have high rhythms and speeds always impose the electrodynamics character of the biologic field that also corresponds to the stability of the protein molecule that can be explained only through a dynamic way. The existent energy is not considered an exciting agent, and it does not lead to any effects. The parameters of these elementary bio-fields cannot yet be fully known due to technical reasons. The biological structures are very complex ones and undergo continuous dynamical activity. That is why the calculus model should be related to the constant dynamics, nowadays being very difficult to express.

  20. Starch-based bio-elastomers functionalized with red beetroot natural antioxidant.

    PubMed

    Tran, Thi Nga; Athanassiou, Athanassia; Basit, Abdul; Bayer, Ilker S

    2017-02-01

    Red beetroot (RB) powder was incorporated into starch-based bio-elastomers to obtain flexible biocomposites with tunable antioxidant properties. Starch granules within the bio-elastomers affected the release of the antioxidant molecule betanin in the RB powder. The bio-elastomers were hydrophobic and resisted dissolution in water, hence the release of betanin was due to diffusion rather than polymer matrix disintegration. Hydrophobicity was maintained even after water immersion. Released betanin demonstrated highly efficient antioxidant scavenging activity against 2,2-diphenyl-1-picrylhydrazyl free radical (DPPH) and 2,2'-azinobis(3-ethylbenzothiazoline-6-sulfonic acid) radical cation (ABTS(+)). RB powder was also found to increase the Young's modulus of the bio-elastomers without compromising their elongation ability. Infrared spectral analysis indicated weak interactions through hydrogen bonding among starch granules, RB powder and PDMS polymer within the bio-elastomers. Hence, as a simple but intelligent biomaterial consisting of mainly edible starch and RB powder the present bio-elastomers can be used in active packaging for a variety of pharmaceutical, medical, and food applications. Copyright © 2016 Elsevier Ltd. All rights reserved.

  1. Molecular robots with sensors and intelligence.

    PubMed

    Hagiya, Masami; Konagaya, Akihiko; Kobayashi, Satoshi; Saito, Hirohide; Murata, Satoshi

    2014-06-17

    CONSPECTUS: What we can call a molecular robot is a set of molecular devices such as sensors, logic gates, and actuators integrated into a consistent system. The molecular robot is supposed to react autonomously to its environment by receiving molecular signals and making decisions by molecular computation. Building such a system has long been a dream of scientists; however, despite extensive efforts, systems having all three functions (sensing, computation, and actuation) have not been realized yet. This Account introduces an ongoing research project that focuses on the development of molecular robotics funded by MEXT (Ministry of Education, Culture, Sports, Science and Technology, Japan). This 5 year project started in July 2012 and is titled "Development of Molecular Robots Equipped with Sensors and Intelligence". The major issues in the field of molecular robotics all correspond to a feedback (i.e., plan-do-see) cycle of a robotic system. More specifically, these issues are (1) developing molecular sensors capable of handling a wide array of signals, (2) developing amplification methods of signals to drive molecular computing devices, (3) accelerating molecular computing, (4) developing actuators that are controllable by molecular computers, and (5) providing bodies of molecular robots encapsulating the above molecular devices, which implement the conformational changes and locomotion of the robots. In this Account, the latest contributions to the project are reported. There are four research teams in the project that specialize on sensing, intelligence, amoeba-like actuation, and slime-like actuation, respectively. The molecular sensor team is focusing on the development of molecular sensors that can handle a variety of signals. This team is also investigating methods to amplify signals from the molecular sensors. The molecular intelligence team is developing molecular computers and is currently focusing on a new photochemical technology for accelerating DNA

  2. Opportunity and development of bio-based composites

    Treesearch

    Zhiyong Cai; Jerrold E. Winandy

    2005-01-01

    Our forests are a naturally renewable resource that has been used as a principal source of bio-energy and building materials for centuries. The rapid growth of world population has now resulted in substantial increases in demand and in consumption of all raw materials. This now provides a unique opportunity of developing new bio-based composites. The 100-year history...

  3. Bio-Spectroscopic Imaging Provides Evidence of Hippocampal Zn Deficiency and Decreased Lipid Unsaturation in an Accelerated Ageing Mouse Model.

    PubMed

    Fimognari, Nicholas; Hollings, Ashley; Lam, Virginie; Tidy, Rebecca J; Kewish, Cameron M; Albrecht, Matthew A; Takechi, Ryu; Mamo, John C L; Hackett, Mark J

    2018-06-14

    Western society is facing a health epidemic due to the increasing incidence of dementia in ageing populations, and there are still few effective diagnostic methods, minimal treatment options, and no cure. Ageing is the greatest risk factor for memory loss that occurs during the natural ageing process, as well as being the greatest risk factor for neurodegenerative disease such as Alzheimer's disease. Therefore, greater understanding of the biochemical pathways that drive a healthy ageing brain towards dementia (pathological ageing or Alzheimer's disease), is required to accelerate the development of improved diagnostics and therapies. Unfortunately, many animal models of dementia model chronic amyloid precursor protein over-expression, which although highly relevant to mechanisms of amyloidosis and familial Alzheimer's disease, does not model well dementia during the natural ageing process. A promising animal model reported to model mechanisms of accelerated natural ageing and memory impairments, is the senescence accelerated murine prone strain 8 (SAMP8), which has been adopted by many research group to study the biochemical transitions that occur during brain ageing. A limitation to traditional methods of biochemical characterisation is that many important biochemical and elemental markers (lipid saturation, lactate, transition metals) cannot be imaged at meso- or micro-spatial resolution. Therefore, in this investigation we report the first multi-modal biospectroscopic characterisation of the SAMP8 model, and have identified important biochemical and elemental alterations, and co-localisations, between 4 month old SAMP8 mice and the relevant control (SAMR1) mice. Specifically, we demonstrate direct evidence of altered metabolism and disturbed lipid homeostasis within corpus callosum white matter, in addition to localised hippocampal metal deficiencies, in the accelerated ageing phenotype. Such findings have important implication for future research aimed at

  4. Fast Pyrolysis Oil Stabilization: An Integrated Catalytic and Membrane Approach for Improved Bio-oils. Final Report

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    George W. Huber; Upadhye, Aniruddha A.; Ford, David M.

    in the bio-oils. The viscosity increase is due to formation of high molecular weight polymeric species over time. Our work also suggests that hydrogenation of the samples is beneficial in eliminating the viscosity increase. Task 6.0 Commercialization Assessment Renewable Oil International LLC (ROI) was responsible for Task 6.0, Commercialization Assessment. As part of this effort ROI focused on methods to reduce char carryover in the vapor stream from the fast pyrolysis reactor and residence time of the vapor in the reactor. Changes were made in the bio-oil recovery methodology and a reactor sweep gas used to reduce vapor residence time. Cyclones were placed in the vapor stream to reduce char particulate carryover. Microfiltration of the bio-oil was also researched to remove char particulate from the bio-oil. The capital cost for these improvements would be less than 2% of the total plant capital cost.« less

  5. Utilization of acetic acid-rich pyrolytic bio-oil by microalga Chlamydomonas reinhardtii: reducing bio-oil toxicity and enhancing algal toxicity tolerance.

    PubMed

    Liang, Yi; Zhao, Xuefei; Chi, Zhanyou; Rover, Marjorie; Johnston, Patrick; Brown, Robert; Jarboe, Laura; Wen, Zhiyou

    2013-04-01

    This work was to utilize acetic acid contained in bio-oil for growth and lipid production of the microalga Chlamydomonas reinhardtii. The acetic acid-rich bio-oil fraction derived from fast pyrolysis of softwood contained 26% (w/w) acetic acid, formic acid, methanol, furfural, acetol, and phenolics as identified compounds, and 13% (w/w) unidentified compounds. Among those identified compounds, phenolics were most inhibitory to algal growth, followed by furfural and acetol. To enhance the fermentability of the bio-oil fraction, activated carbon was used to reduce the toxicity of the bio-oil, while metabolic evolution was used to enhance the toxicity tolerance of the microalgae. Combining activated carbon treatment and using evolved algal strain resulted in significant algal growth improvement. The results collectively showed that fast pyrolysis-fermentation process was a viable approach for converting biomass into fuels and chemicals. Copyright © 2013 Elsevier Ltd. All rights reserved.

  6. What can law do for the development of bio-economy?

    PubMed

    Chang-Qiu, Liu

    2012-03-01

    Bio-technology has become a new impeller to the development of the world economy since the 1970's. The development of bio-economy has two sides for mankind which calls for intervention by law. During the legislation of bioeconomy, some special principles should be esteemed and observed by legislators. It is necessary for the healthy development of bio-economy.

  7. Bio-methane from an-aerobic digestion using activated carbon adsorption.

    PubMed

    Farooq, Muhammad; Bell, Alexandra H; Almustapha, M N; Andresen, John M

    2017-08-01

    There is an increasing global demand for carbon-neutral bio-methane from an-aerobic digestion (AD) to be injected into national gas grids. Bio-gas, a methane -rich energy gas, is produced by microbial decomposition of organic matter through an-aerobic conditions where the presence of carbon dioxide and hydrogen sulphide affects its performance. Although the microbiological process in the AD can be tailored to enhance the bio-gas composition, physical treatment is needed to convert the bio-gas into bio-methane. Water washing is the most common method for upgrading bio-gas for bio-methane production, but its large use of water is challenging towards industrial scale-up. Hence, the present study focuses on scale-up comparison of water washing with activated-carbon adsorption using HYSYS and Aspen Process Economic Analyzer. The models show that for plants processing less than 500 m 3 /h water scrubbing was cost effective compared with activated carbon. However, against current fossil natural-gas cost of about 1 p/kWh in the UK both relied heavily on governmental subsidies to become economically feasible. For plants operating at 1000 m 3 /hr, the treatment costs were reduced to below 1.5 p/kWh for water scrubbing and 0.9 p/kWh for activated carbon where the main benefits of activated carbon were lower capital and operating costs and virtually no water losses. It is envisioned that this method can significantly aid the production of sustainable bio-methane. Copyright © 2017 Elsevier Ltd. All rights reserved.

  8. Paracoccus denitrificans possesses two BioR homologs having a role in regulation of biotin metabolism.

    PubMed

    Feng, Youjun; Kumar, Ritesh; Ravcheev, Dmitry A; Zhang, Huimin

    2015-08-01

    Recently, we determined that BioR, the GntR family of transcription factor, acts as a repressor for biotin metabolism exclusively distributed in certain species of α-proteobacteria, including the zoonotic agent Brucella melitensis and the plant pathogen Agrobacterium tumefaciens. However, the scenario is unusual in Paracoccus denitrificans, another closely related member of the same phylum α-proteobacteria featuring with denitrification. Not only does it encode two BioR homologs Pden_1431 and Pden_2922 (designated as BioR1 and BioR2, respectively), but also has six predictive BioR-recognizable sites (the two bioR homolog each has one site, whereas the two bio operons (bioBFDAGC and bioYB) each contains two tandem BioR boxes). It raised the possibility that unexpected complexity is present in BioR-mediated biotin regulation. Here we report that this is the case. The identity of the purified BioR proteins (BioR1 and BioR2) was confirmed with LC-QToF-MS. Phylogenetic analyses combined with GC percentage raised a possibility that the bioR2 gene might be acquired by horizontal gene transfer. Gel shift assays revealed that the predicted BioR-binding sites are functional for the two BioR homologs, in much similarity to the scenario seen with the BioR site of A. tumefaciens bioBFDAZ. Using the A. tumefaciens reporter system carrying a plasmid-borne LacZ fusion, we revealed that the two homologs of P. denitrificans BioR are functional repressors for biotin metabolism. As anticipated, not only does the addition of exogenous biotin stimulate efficiently the expression of bioYB operon encoding biotin transport/uptake system BioY, but also inhibits the transcription of the bioBFDAGC operon resembling the de novo biotin synthetic pathway. EMSA-based screening failed to demonstrate that the biotin-related metabolite is involved in BioR-DNA interplay, which is consistent with our former observation with Brucella BioR. Our finding defined a complex regulatory network for biotin

  9. Paracoccus denitrificans possesses two BioR homologs having a role in regulation of biotin metabolism

    PubMed Central

    Feng, Youjun; Kumar, Ritesh; Ravcheev, Dmitry A; Zhang, Huimin

    2015-01-01

    Recently, we determined that BioR, the GntR family of transcription factor, acts as a repressor for biotin metabolism exclusively distributed in certain species of α-proteobacteria, including the zoonotic agent Brucella melitensis and the plant pathogen Agrobacterium tumefaciens. However, the scenario is unusual in Paracoccus denitrificans, another closely related member of the same phylum α-proteobacteria featuring with denitrification. Not only does it encode two BioR homologs Pden_1431 and Pden_2922 (designated as BioR1 and BioR2, respectively), but also has six predictive BioR-recognizable sites (the two bioR homolog each has one site, whereas the two bio operons (bioBFDAGC and bioYB) each contains two tandem BioR boxes). It raised the possibility that unexpected complexity is present in BioR-mediated biotin regulation. Here we report that this is the case. The identity of the purified BioR proteins (BioR1 and BioR2) was confirmed with LC-QToF-MS. Phylogenetic analyses combined with GC percentage raised a possibility that the bioR2 gene might be acquired by horizontal gene transfer. Gel shift assays revealed that the predicted BioR-binding sites are functional for the two BioR homologs, in much similarity to the scenario seen with the BioR site of A. tumefaciens bioBFDAZ. Using the A. tumefaciens reporter system carrying a plasmid-borne LacZ fusion, we revealed that the two homologs of P. denitrificans BioR are functional repressors for biotin metabolism. As anticipated, not only does the addition of exogenous biotin stimulate efficiently the expression of bioYB operon encoding biotin transport/uptake system BioY, but also inhibits the transcription of the bioBFDAGC operon resembling the de novo biotin synthetic pathway. EMSA-based screening failed to demonstrate that the biotin-related metabolite is involved in BioR-DNA interplay, which is consistent with our former observation with Brucella BioR. Our finding defined a complex regulatory network for biotin

  10. Bio- and chemical syntheses of mangiferin and congeners.

    PubMed

    Ehianeta, Teddy Stephen; Laval, Stéphane; Yu, Biao

    2016-09-10

    Mangiferin (2C-β-d-glucopyranosyl-1,3,6,7-tetrahydroxyxanthone) is a xanthone C-glycoside occurring in many plant species. Composed of a glucose unit C1→2 linked to a 1,3,6,7-tetrahydroxyxanthone aglycone, mangiferin exhibits a wide range of biological activities, which recently renewed its interest as a potential pharmacophore. Mangiferin is mainly isolated after extraction procedures from natural sources alongside with its isoforms isomangiferin, homomangiferin, and neomangiferin. However, enzymatic and chemical approaches have been developed to access these phytochemicals, which address the challenging construction of the C-glycosidic linkage. In addition, both approaches have been exploited to modify the aglycone and the sugar moiety in order to afford analogues with specific and improved pharmacological activities. Herein, we provide a comprehensive review on the biosynthesis and chemical synthesis of mangiferin and its congeners. © 2016 BioFactors, 42(5):445-458, 2016. © 2016 International Union of Biochemistry and Molecular Biology.

  11. [Effects of bio-fertilizer on organically cultured cucumber growth and soil biological characteristics].

    PubMed

    Cao, Dan; Zong, Liang-gang; Xiao, Jun; Zhang, Qian; Zhao, Yan

    2010-10-01

    Field trials of organic farming were conducted to examine the effects of different bio-fertilizers on the organically cultured cucumber growth, soil enzyme activities, and soil microbial biomass. Four treatments were installed, i. e., organic fertilizer only (CK), bio-fertilizer "Zhonghe" combined with organic fertilizer (ZHH), bio-fertilizer "NST" combined with organic fertilizer (NST), and bio-fertilizer "Bio" combined with organic fertilizer (BIO). Bio-fertilizers combined with organic fertilizer increased the cucumber yield significantly, and improved the root growth and leaf chlorophyll content. Comparing with that in CK, the cucumber yield in treatments ZHH, NST, and BIO was increased by 10.4%, 12.4%, and 29.2%, respectively. At the seedling stage, early flowering stage, and picking time of cucumber, the soil microbial biomass C and N in treatments ZHH, NST, and BIO were significantly higher than that in CK, and the activities of soil urease, acid phosphatase, and catalase were also higher.

  12. Bio-effectors from waste materials as growth promoters, an agronomic and metabolomic study

    NASA Astrophysics Data System (ADS)

    Alwanney, Deaa; Chami, Ziad Al; Angelica De Pascali, Sandra; Cavoski, Ivana; Fanizzi, Francesco Paolo

    2014-05-01

    Nowadays, improving plant performance by providing growth promoters is a main concern of the organic agriculture. As a consequence of increased food demands, more efficient and alternatives of the current plant nutrition strategies are becoming urgent. Recently, a novel concept "bio-effectors" raised on to describe a group of products that are able to improve plant performance and do not belong to fertilizers or pesticides. Agro-Food processing residues are promising materials as bio-effector. Three plant-derived materials: brewers' spent grain (BSG), fennel processing residues (FPR) and lemon processing residues (LPR) were chosen as bio-effector candidates. Plant-derived materials were characterized in term of total macro and micronutrients content. Green extraction methodology and solvent choice (aqueous; ethanol; and aqueous: ethanol mixture 1:1) was based on the extraction yield as main factor. Optimum extracts, to be used on the tomato test plant, were determined using phytotoxicity test (seed germination test) as main constraint. Thereafter, selected extracts were characterized and secondary metabolites profiling were detected by NMR technique. Selected extracts were applied on tomato in a growth chamber at different doses in comparison to humic-like substances as positive control (Ctrl+) and to a Hoagland solution as negative control (Ctrl-). At the end of the experiment, agronomical parameters were determined and NMR-metabolomic profiling were conducted on tomato seedlings. Results are summarized as follow: (i) raw showed an interesting content, either at nutritional or biological level; (ii) aqueous extraction resulted higher yield than other used solvent; (iii) at high extraction ratio (1:25 for BSG; 1:100 for FPR; and 1:200 for LPR) aqueous extracts were not phytotoxic on the tomato test plant; (iv) all aqueous extract are differently rich in nutrients, aminoacids, sugars and low molecular weight molecules; (v) all extract exhibited a growth promotion at

  13. Accelerating the use of molecular modeling in the high school classroom with VMD Lite.

    PubMed

    Lundquist, Karl; Herndon, Conner; Harty, Tyson H; Gumbart, James C

    2016-01-01

    It is often difficult for students to develop an intuition about molecular processes, which occur in a realm far different from day-to-day life. For example, thermal fluctuations take on hurricane-like proportions at the molecular scale. Students need a way to visualize realistic depictions of molecular processes to appreciate them. To this end, we have developed a simplified graphical interface to the widely used molecular visualization and analysis tool Visual Molecular Dynamics (VMD) called VMD lite. We demonstrate the use of VMD lite through a module on diffusion and the hydrophobic effect as they relate to membrane formation. Trajectories from molecular dynamics simulations, which students can interact with freely, illustrate the dynamical behavior of lipid molecules and water. VMD lite was tested by ∼70 students with overall positive reception. Remaining deficiencies in conceptual understanding were noted, however, and the module has been revised in response. © 2016 The International Union of Biochemistry and Molecular Biology.

  14. BioPCD - A Language for GUI Development Requiring a Minimal Skill Set.

    PubMed

    Alvare, Graham Gm; Roche-Lima, Abiel; Fristensky, Brian

    2012-11-01

    BioPCD is a new language whose purpose is to simplify the creation of Graphical User Interfaces (GUIs) by biologists with minimal programming skills. The first step in developing BioPCD was to create a minimal superset of the language referred to as PCD (Pythonesque Command Description). PCD defines the core of terminals and high-level nonterminals required to describe data of almost any type. BioPCD adds to PCD the constructs necessary to describe GUI components and the syntax for executing system commands. BioPCD is implemented using JavaCC to convert the grammar into code. BioPCD is designed to be terse and readable and simple enough to be learned by copying and modifying existing BioPCD files. We demonstrate that BioPCD can easily be used to generate GUIs for existing command line programs. Although BioPCD was designed to make it easier to run bioinformatics programs, it could be used in any domain in which many useful command line programs exist that do not have GUI interfaces.

  15. BioPCD - A Language for GUI Development Requiring a Minimal Skill Set

    PubMed Central

    Alvare, Graham GM; Roche-Lima, Abiel; Fristensky, Brian

    2016-01-01

    BioPCD is a new language whose purpose is to simplify the creation of Graphical User Interfaces (GUIs) by biologists with minimal programming skills. The first step in developing BioPCD was to create a minimal superset of the language referred to as PCD (Pythonesque Command Description). PCD defines the core of terminals and high-level nonterminals required to describe data of almost any type. BioPCD adds to PCD the constructs necessary to describe GUI components and the syntax for executing system commands. BioPCD is implemented using JavaCC to convert the grammar into code. BioPCD is designed to be terse and readable and simple enough to be learned by copying and modifying existing BioPCD files. We demonstrate that BioPCD can easily be used to generate GUIs for existing command line programs. Although BioPCD was designed to make it easier to run bioinformatics programs, it could be used in any domain in which many useful command line programs exist that do not have GUI interfaces. PMID:27818582

  16. Microbial conversion of biomass into bio-based polymers.

    PubMed

    Kawaguchi, Hideo; Ogino, Chiaki; Kondo, Akihiko

    2017-12-01

    The worldwide market for plastics is rapidly growing, and plastics polymers are typically produced from petroleum-based chemicals. The overdependence on petroleum-based chemicals for polymer production raises economic and environmental sustainability concerns. Recent progress in metabolic engineering has expanded fermentation products from existing aliphatic acids or alcohols to include aromatic compounds. This diversity provides an opportunity to expand the development and industrial uses of high-performance bio-based polymers. However, most of the biomonomers are produced from edible sugars or starches that compete directly with food and feed uses. The present review focuses on recent progress in the microbial conversion of biomass into bio-based polymers, in which fermentative products from renewable feedstocks serve as biomonomers for the synthesis of bio-based polymers. In particular, the production of biomonomers from inedible lignocellulosic feedstocks by metabolically engineered microorganisms and the synthesis of bio-based engineered plastics from the biological resources are discussed. Copyright © 2017 Elsevier Ltd. All rights reserved.

  17. Kinetic Modeling using BioPAX ontology

    PubMed Central

    Ruebenacker, Oliver; Moraru, Ion. I.; Schaff, James C.; Blinov, Michael L.

    2010-01-01

    Thousands of biochemical interactions are available for download from curated databases such as Reactome, Pathway Interaction Database and other sources in the Biological Pathways Exchange (BioPAX) format. However, the BioPAX ontology does not encode the necessary information for kinetic modeling and simulation. The current standard for kinetic modeling is the System Biology Markup Language (SBML), but only a small number of models are available in SBML format in public repositories. Additionally, reusing and merging SBML models presents a significant challenge, because often each element has a value only in the context of the given model, and information encoding biological meaning is absent. We describe a software system that enables a variety of operations facilitating the use of BioPAX data to create kinetic models that can be visualized, edited, and simulated using the Virtual Cell (VCell), including improved conversion to SBML (for use with other simulation tools that support this format). PMID:20862270

  18. C-MEMS for bio-sensing applications

    NASA Astrophysics Data System (ADS)

    Song, Yin; Agrawal, Richa; Wang, Chunlei

    2015-05-01

    Developing highly sensitive, selective, and reproducible miniaturized bio-sensing platforms require reliable biointerface which should be compatible with microfabrication techniques. In this study, we have fabricated pyrolyzed carbon arrays with high surface area as a bio-sensing electrode, and developed the surface functionalization methods to increase biomolecules immobilization efficiency and further understand electrochemical phenomena at biointerfaces. The carbon microelectrode arrays with high aspect ratio have been fabricated by carbon microelectromechanical systems (C-MEMS) and nanomaterials such as graphene have been integrated to further increase surface area. To achieve the efficient covalent immobilization of biomolecules, various oxidation and reduction functionalization methods have been investigated. The oxidation treatment in this study includes vacuum ultraviolet, electrochemical activation, UV/Ozone and oxygen RIE. The reduction treatment includes direct amination and diazonium grafting. The developed bio-sensing platform was then applied for several applications, such as: DNA sensor; H2O2 sensor; aptamer sensor and HIV sensor.

  19. Rare Disease Biospecimens and Patient Registries: Interoperability for Research Promotion, a European Example: EuroBioBank and SpainRDR-BioNER.

    PubMed

    Rubinstein, Yaffa R; Posada de la Paz, Manuel; Mora, Marina

    2017-01-01

    Well-annotated and properly preserved specimens are crucial both for diagnostic purposes and for use in basic and pre-clinical research, and are especially important for rare disease (RD) studies. Several consortia have been established in the recent years in order to facilitate research and to maximise access to rare biological samples and data stored in rare disease biobanks and registries, among them the EuroBioBank network and the Spain National Rare Disease Registry (RDR) and Biobank (BioNER).EuroBioBank, established in 2001, was the first network of RD biobanks to operate in Europe as a service distributing human DNA, cells, and tissue to the scientific community conducting research on rare diseases.The Spanish RDR and BioNER were created for facilitating rare disease research and health-related matters. The coordination of these two bodies represents an example of great scientific value as biological samples donated by patients at BioNER are linked to clinical information collected in the RDR.Rare disease biobanks and registries will need for the future to increase their effort to improve interconnection so to enable investigators to better locate samples and associated data, while protecting security of the data and privacy of the participants and adhering to international ethical and legal requirements.

  20. Assessment of the utility of contact-based restraints in accelerating the prediction of protein structure using molecular dynamics simulations.

    PubMed

    Raval, Alpan; Piana, Stefano; Eastwood, Michael P; Shaw, David E

    2016-01-01

    Molecular dynamics (MD) simulation is a well-established tool for the computational study of protein structure and dynamics, but its application to the important problem of protein structure prediction remains challenging, in part because extremely long timescales can be required to reach the native structure. Here, we examine the extent to which the use of low-resolution information in the form of residue-residue contacts, which can often be inferred from bioinformatics or experimental studies, can accelerate the determination of protein structure in simulation. We incorporated sets of 62, 31, or 15 contact-based restraints in MD simulations of ubiquitin, a benchmark system known to fold to the native state on the millisecond timescale in unrestrained simulations. One-third of the restrained simulations folded to the native state within a few tens of microseconds-a speedup of over an order of magnitude compared with unrestrained simulations and a demonstration of the potential for limited amounts of structural information to accelerate structure determination. Almost all of the remaining ubiquitin simulations reached near-native conformations within a few tens of microseconds, but remained trapped there, apparently due to the restraints. We discuss potential methodological improvements that would facilitate escape from these near-native traps and allow more simulations to quickly reach the native state. Finally, using a target from the Critical Assessment of protein Structure Prediction (CASP) experiment, we show that distance restraints can improve simulation accuracy: In our simulations, restraints stabilized the native state of the protein, enabling a reasonable structural model to be inferred. © 2015 The Authors Protein Science published by Wiley Periodicals, Inc. on behalf of The Protein Society.