Science.gov

Sample records for biological simulations 01-si-012

  1. A Strategic Initiative in Applied Biological Simulations 01-SI-012 Final Report for FY01 - FY03

    SciTech Connect

    Lau, E Y; Venclovas, C; Schwegler, E; Gygi, F; Colvin, M E; Bennion, B J; Barsky, D; Mundy, C; Lightstone, F C; Galli, G; Sawicka, D

    2004-02-16

    The goal of this Strategic Initiative in Applied Computational Biology has been to apply LLNL's expertise in computational simulation to forge a new laboratory core competency in biological simulation. By every measure, this SI has been very successful in this goal. Based on a strong publication record and large number of conference presentations and invited talks, we have built a recognized niche for LLNL in the burgeoning field of computational biology. Further, many of the projects that were previously part of this LDRD are now externally funded based on the research results and expertise developed under this SI. We have created successful collaborations with a number of outside research groups including several joint projects with the new UC Davis/LLNL Comprehensive Cancer Center. In addition to these scientific collaborations, the staff developed on this SI is involved in computational biology program development and advisory roles with other DOE laboratories and DOE Headquarters. Moreover, a number of capabilities and expertise created by this SI are finding use in LLNL programmatic applications. Finally, and most importantly, this SI project has brought to LLNL the human talent on who will be the ensuring the further success of computational biology at this laboratory.

  2. Simulating Biological and Non-Biological Motion

    ERIC Educational Resources Information Center

    Bruzzo, Angela; Gesierich, Benno; Wohlschlager, Andreas

    2008-01-01

    It is widely accepted that the brain processes biological and non-biological movements in distinct neural circuits. Biological motion, in contrast to non-biological motion, refers to active movements of living beings. Aim of our experiment was to investigate the mechanisms underlying mental simulation of these two movement types. Subjects had to…

  3. Biological Simulations in Distance Learning.

    ERIC Educational Resources Information Center

    Murphy, P. J.

    1982-01-01

    The problems of introducing biological simulations into two Open University courses and the proposed solutions are discussed in relation to sound computer assisted learning practice. Eight references are included. (Author/CHC)

  4. Stochastic simulation in systems biology

    PubMed Central

    Székely, Tamás; Burrage, Kevin

    2014-01-01

    Natural systems are, almost by definition, heterogeneous: this can be either a boon or an obstacle to be overcome, depending on the situation. Traditionally, when constructing mathematical models of these systems, heterogeneity has typically been ignored, despite its critical role. However, in recent years, stochastic computational methods have become commonplace in science. They are able to appropriately account for heterogeneity; indeed, they are based around the premise that systems inherently contain at least one source of heterogeneity (namely, intrinsic heterogeneity). In this mini-review, we give a brief introduction to theoretical modelling and simulation in systems biology and discuss the three different sources of heterogeneity in natural systems. Our main topic is an overview of stochastic simulation methods in systems biology. There are many different types of stochastic methods. We focus on one group that has become especially popular in systems biology, biochemistry, chemistry and physics. These discrete-state stochastic methods do not follow individuals over time; rather they track only total populations. They also assume that the volume of interest is spatially homogeneous. We give an overview of these methods, with a discussion of the advantages and disadvantages of each, and suggest when each is more appropriate to use. We also include references to software implementations of them, so that beginners can quickly start using stochastic methods for practical problems of interest. PMID:25505503

  5. Spatial Aspects in Biological System Simulations

    SciTech Connect

    Resat, Haluk; Costa, Michelle N.; Shankaran, Harish

    2011-01-30

    Mathematical models of the dynamical properties of biological systems aim to improve our understanding of the studied system with the ultimate goal of being able to predict system responses in the absence of experimentation. Despite the enormous advances that have been made in biological modeling and simulation, the inherently multiscale character of biological systems and the stochasticity of biological processes continue to present significant computational and conceptual challenges. Biological systems often consist of well-organized structural hierarchies, which inevitably lead to multiscale problems. This chapter introduces and discusses the advantages and shortcomings of several simulation methods that are being used by the scientific community to investigate the spatio-temporal properties of model biological systems. We first describe the foundations of the methods and then describe their relevance and possible application areas with illustrative examples from our own research. Possible ways to address the encountered computational difficulties are also discussed.

  6. The systems biology simulation core algorithm

    PubMed Central

    2013-01-01

    Background With the increasing availability of high dimensional time course data for metabolites, genes, and fluxes, the mathematical description of dynamical systems has become an essential aspect of research in systems biology. Models are often encoded in formats such as SBML, whose structure is very complex and difficult to evaluate due to many special cases. Results This article describes an efficient algorithm to solve SBML models that are interpreted in terms of ordinary differential equations. We begin our consideration with a formal representation of the mathematical form of the models and explain all parts of the algorithm in detail, including several preprocessing steps. We provide a flexible reference implementation as part of the Systems Biology Simulation Core Library, a community-driven project providing a large collection of numerical solvers and a sophisticated interface hierarchy for the definition of custom differential equation systems. To demonstrate the capabilities of the new algorithm, it has been tested with the entire SBML Test Suite and all models of BioModels Database. Conclusions The formal description of the mathematics behind the SBML format facilitates the implementation of the algorithm within specifically tailored programs. The reference implementation can be used as a simulation backend for Java™-based programs. Source code, binaries, and documentation can be freely obtained under the terms of the LGPL version 3 from http://simulation-core.sourceforge.net. Feature requests, bug reports, contributions, or any further discussion can be directed to the mailing list simulation-core-development@lists.sourceforge.net. PMID:23826941

  7. Image simulation for biological microscopy: microlith

    PubMed Central

    Mehta, Shalin B.; Oldenbourg, Rudolf

    2014-01-01

    Image simulation remains under-exploited for the most widely used biological phase microscopy methods, because of difficulties in simulating partially coherent illumination. We describe an open-source toolbox, microlith (https://code.google.com/p/microlith), which accurately predicts three-dimensional images of a thin specimen observed with any partially coherent imaging system, as well as images of coherently illuminated and self-luminous incoherent specimens. Its accuracy is demonstrated by comparing simulated and experimental bright-field and dark-field images of well-characterized amplitude and phase targets, respectively. The comparison provides new insights about the sensitivity of the dark-field microscope to mass distributions in isolated or periodic specimens at the length-scale of 10nm. Based on predictions using microlith, we propose a novel approach for detecting nanoscale structural changes in a beating axoneme using a dark-field microscope. PMID:24940543

  8. Teaching Basic Biological Simulation Techniques With the Programmable Calculator.

    ERIC Educational Resources Information Center

    Spain, J. D.

    1972-01-01

    The programable calculator has great potential for the development of simulations which provide new dimensions to instruction in the biological sciences. Basic principles of both biology and simulation itself can be presented. An introductory course on digital computer simulation in biology is now taught at Michigan Technological University; the…

  9. At the Biological Modeling and Simulation Frontier

    PubMed Central

    Ropella, Glen E. P.; Lam, Tai Ning; Tang, Jonathan; Kim, Sean H. J.; Engelberg, Jesse A.; Sheikh-Bahaei, Shahab

    2009-01-01

    We provide a rationale for and describe examples of synthetic modeling and simulation (M&S) of biological systems. We explain how synthetic methods are distinct from familiar inductive methods. Synthetic M&S is a means to better understand the mechanisms that generate normal and disease-related phenomena observed in research, and how compounds of interest interact with them to alter phenomena. An objective is to build better, working hypotheses of plausible mechanisms. A synthetic model is an extant hypothesis: execution produces an observable mechanism and phenomena. Mobile objects representing compounds carry information enabling components to distinguish between them and react accordingly when different compounds are studied simultaneously. We argue that the familiar inductive approaches contribute to the general inefficiencies being experienced by pharmaceutical R&D, and that use of synthetic approaches accelerates and improves R&D decision-making and thus the drug development process. A reason is that synthetic models encourage and facilitate abductive scientific reasoning, a primary means of knowledge creation and creative cognition. When synthetic models are executed, we observe different aspects of knowledge in action from different perspectives. These models can be tuned to reflect differences in experimental conditions and individuals, making translational research more concrete while moving us closer to personalized medicine. Electronic supplementary material The online version of this article (doi:10.1007/s11095-009-9958-3) contains supplementary material, which is available to authorized users. PMID:19756975

  10. A unified biological modeling and simulation system for analyzing biological reaction networks

    NASA Astrophysics Data System (ADS)

    Yu, Seok Jong; Tung, Thai Quang; Park, Junho; Lim, Jongtae; Yoo, Jaesoo

    2013-12-01

    In order to understand the biological response in a cell, a researcher has to create a biological network and design an experiment to prove it. Although biological knowledge has been accumulated, we still don't have enough biological models to explain complex biological phenomena. If a new biological network is to be created, integrated modeling software supporting various biological models is required. In this research, we design and implement a unified biological modeling and simulation system, called ezBioNet, for analyzing biological reaction networks. ezBioNet designs kinetic and Boolean network models and simulates the biological networks using a server-side simulation system with Object Oriented Parallel Accelerator Library framework. The main advantage of ezBioNet is that a user can create a biological network by using unified modeling canvas of kinetic and Boolean models and perform massive simulations, including Ordinary Differential Equation analyses, sensitivity analyses, parameter estimates and Boolean network analysis. ezBioNet integrates useful biological databases, including the BioModels database, by connecting European Bioinformatics Institute servers through Web services Application Programming Interfaces. In addition, we employ Eclipse Rich Client Platform, which is a powerful modularity framework to allow various functional expansions. ezBioNet is intended to be an easy-to-use modeling tool and a simulation system for understanding the control mechanism by monitoring the change of each component in a biological network. The simulation result can be managed and visualized on ezBioNet, which is available free of charge at http://ezbionet.sourceforge.net or http://ezbionet.cbnu.ac.kr.

  11. Modeling and simulation of biological systems from image data

    PubMed Central

    Sbalzarini, Ivo F

    2013-01-01

    This essay provides an introduction to the terminology, concepts, methods, and challenges of image-based modeling in biology. Image-based modeling and simulation aims at using systematic, quantitative image data to build predictive models of biological systems that can be simulated with a computer. This allows one to disentangle molecular mechanisms from effects of shape and geometry. Questions like “what is the functional role of shape” or “how are biological shapes generated and regulated” can be addressed in the framework of image-based systems biology. The combination of image quantification, model building, and computer simulation is illustrated here using the example of diffusion in the endoplasmic reticulum. PMID:23533152

  12. BioNSi: A Discrete Biological Network Simulator Tool.

    PubMed

    Rubinstein, Amir; Bracha, Noga; Rudner, Liat; Zucker, Noga; Sloin, Hadas E; Chor, Benny

    2016-08-01

    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. PMID:27354160

  13. Unit testing, model validation, and biological simulation

    PubMed Central

    Watts, Mark D.; Ghayoomie, S. Vahid; Larson, Stephen D.; Gerkin, Richard C.

    2016-01-01

    The growth of the software industry has gone hand in hand with the development of tools and cultural practices for ensuring the reliability of complex pieces of software. These tools and practices are now acknowledged to be essential to the management of modern software. As computational models and methods have become increasingly common in the biological sciences, it is important to examine how these practices can accelerate biological software development and improve research quality. In this article, we give a focused case study of our experience with the practices of unit testing and test-driven development in OpenWorm, an open-science project aimed at modeling Caenorhabditis elegans. We identify and discuss the challenges of incorporating test-driven development into a heterogeneous, data-driven project, as well as the role of model validation tests, a category of tests unique to software which expresses scientific models.

  14. Chamber LIDAR measurements of aerosolized biological simulants

    NASA Astrophysics Data System (ADS)

    Brown, David M.; Thrush, Evan P.; Thomas, Michael E.; Siegrist, Karen M.; Baldwin, Kevin; Quizon, Jason; Carter, Christopher C.

    2009-05-01

    A chamber aerosol LIDAR is being developed to perform well-controlled tests of optical scattering characteristics of biological aerosols, including Bacillus atrophaeus (BG) and Bacillus thuringiensis (BT), for validation of optical scattering models. The 1.064 μm, sub-nanosecond pulse LIDAR allows sub-meter measurement resolution of particle depolarization ratio or backscattering cross-section at a 1 kHz repetition rate. Automated data acquisition provides the capability for real-time analysis or recording. Tests administered within the refereed 1 cubic meter chamber can provide high quality near-field backscatter measurements devoid of interference from entrance and exit window reflections. Initial chamber measurements of BG depolarization ratio are presented.

  15. Simulations in Medicine and Biology: Insights and perspectives

    NASA Astrophysics Data System (ADS)

    Spyrou, George M.

    2015-01-01

    Modern medicine and biology have been transformed into quantitative sciences of high complexity, with challenging objectives. The aims of medicine are related to early diagnosis, effective therapy, accurate intervention, real time monitoring, procedures/systems/instruments optimization, error reduction, and knowledge extraction. Concurrently, following the explosive production of biological data concerning DNA, RNA, and protein biomolecules, a plethora of questions has been raised in relation to their structure and function, the interactions between them, their relationships and dependencies, their regulation and expression, their location, and their thermodynamic characteristics. Furthermore, the interplay between medicine and biology gives rise to fields like molecular medicine and systems biology which are further interconnected with physics, mathematics, informatics, and engineering. Modelling and simulation is a powerful tool in the fields of Medicine and Biology. Simulating the phenomena hidden inside a diagnostic or therapeutic medical procedure, we are able to obtain control on the whole system and perform multilevel optimization. Furthermore, modelling and simulation gives insights in the various scales of biological representation, facilitating the understanding of the huge amounts of derived data and the related mechanisms behind them. Several examples, as well as the insights and the perspectives of simulations in biomedicine will be presented.

  16. Numerical simulations and modeling for stochastic biological systems with jumps

    NASA Astrophysics Data System (ADS)

    Zou, Xiaoling; Wang, Ke

    2014-05-01

    This paper gives a numerical method to simulate sample paths for stochastic differential equations (SDEs) driven by Poisson random measures. It provides us a new approach to simulate systems with jumps from a different angle. The driving Poisson random measures are assumed to be generated by stationary Poisson point processes instead of Lévy processes. Methods provided in this paper can be used to simulate SDEs with Lévy noise approximately. The simulation is divided into two parts: the part of jumping integration is based on definition without approximation while the continuous part is based on some classical approaches. Biological explanations for stochastic integrations with jumps are motivated by several numerical simulations. How to model biological systems with jumps is showed in this paper. Moreover, method of choosing integrands and stationary Poisson point processes in jumping integrations for biological models are obtained. In addition, results are illustrated through some examples and numerical simulations. For some examples, earthquake is chose as a jumping source which causes jumps on the size of biological population.

  17. Coarse-grained models for biological simulations

    NASA Astrophysics Data System (ADS)

    Wu, Zhe; Cui, Qiang; Yethiraj, Arun

    2011-03-01

    The large timescales and length-scales of interest in biophysics preclude atomistic study of many systems and processes. One appealing approach is to use coarse-grained (CG) models where several atoms are grouped into a single CG site. In this work we describe a new CG force field for lipids, surfactants, and amino acids. The topology of CG sites is the same as in the MARTINI force field, but the new model is compatible with a recently developed CG electrostatic water (Big Multiple Water, BMW) model. The model not only gives correct structural, elastic properties and phase behavior for lipid and surfactants, but also reproduces electrostatic properties at water-membrane interface that agree with experiment and atomistic simulations, including the potential of mean force for charged amino acid residuals at membrane. Consequently, the model predicts stable attachment of cationic peptides (i.e., poly-Arg) on lipid bilayer surface, which is not shown in previous models with non-electrostatic water.

  18. Simulation of transmission electron microscope images of biological specimens.

    PubMed

    Rullgård, H; Ofverstedt, L-G; Masich, S; Daneholt, B; Oktem, O

    2011-09-01

    We present a new approach to simulate electron cryo-microscope images of biological specimens. The framework for simulation consists of two parts; the first is a phantom generator that generates a model of a specimen suitable for simulation, the second is a transmission electron microscope simulator. The phantom generator calculates the scattering potential of an atomic structure in aqueous buffer and allows the user to define the distribution of molecules in the simulated image. The simulator includes a well defined electron-specimen interaction model based on the scalar Schrödinger equation, the contrast transfer function for optics, and a noise model that includes shot noise as well as detector noise including detector blurring. To enable optimal performance, the simulation framework also includes a calibration protocol for setting simulation parameters. To test the accuracy of the new framework for simulation, we compare simulated images to experimental images recorded of the Tobacco Mosaic Virus (TMV) in vitreous ice. The simulated and experimental images show good agreement with respect to contrast variations depending on dose and defocus. Furthermore, random fluctuations present in experimental and simulated images exhibit similar statistical properties. The simulator has been designed to provide a platform for development of new instrumentation and image processing procedures in single particle electron microscopy, two-dimensional crystallography and electron tomography with well documented protocols and an open source code into which new improvements and extensions are easily incorporated. PMID:21631500

  19. Biologically-inspired hexapod robot design and simulation

    NASA Technical Reports Server (NTRS)

    Espenschied, Kenneth S.; Quinn, Roger D.

    1994-01-01

    The design and construction of a biologically-inspired hexapod robot is presented. A previously developed simulation is modified to include models of the DC drive motors, the motor driver circuits and their transmissions. The application of this simulation to the design and development of the robot is discussed. The mechanisms thought to be responsible for the leg coordination of the walking stick insect were previously applied to control the straight-line locomotion of a robot. We generalized these rules for a robot walking on a plane. This biologically-inspired control strategy is used to control the robot in simulation. Numerical results show that the general body motion and performance of the simulated robot is similar to that of the robot based on our preliminary experimental results.

  20. Biocellion: accelerating computer simulation of multicellular biological system models

    PubMed Central

    Kang, Seunghwa; Kahan, Simon; McDermott, Jason; Flann, Nicholas; Shmulevich, Ilya

    2014-01-01

    Motivation: Biological system behaviors are often the outcome of complex interactions among a large number of cells and their biotic and abiotic environment. Computational biologists attempt to understand, predict and manipulate biological system behavior through mathematical modeling and computer simulation. Discrete agent-based modeling (in combination with high-resolution grids to model the extracellular environment) is a popular approach for building biological system models. However, the computational complexity of this approach forces computational biologists to resort to coarser resolution approaches to simulate large biological systems. High-performance parallel computers have the potential to address the computing challenge, but writing efficient software for parallel computers is difficult and time-consuming. Results: We have developed Biocellion, a high-performance software framework, to solve this computing challenge using parallel computers. To support a wide range of multicellular biological system models, Biocellion asks users to provide their model specifics by filling the function body of pre-defined model routines. Using Biocellion, modelers without parallel computing expertise can efficiently exploit parallel computers with less effort than writing sequential programs from scratch. We simulate cell sorting, microbial patterning and a bacterial system in soil aggregate as case studies. Availability and implementation: Biocellion runs on x86 compatible systems with the 64 bit Linux operating system and is freely available for academic use. Visit http://biocellion.com for additional information. Contact: seunghwa.kang@pnnl.gov PMID:25064572

  1. FETI Methods for the Simulation of Biological Tissues

    PubMed Central

    Augustin, Christoph; Steinbach, Olaf

    2016-01-01

    Summary In this paper we describe the application of finite element tearing and interconnecting methods for the simulation of biological tissues, as a particular application we consider the myocardium. As most other tissues, this material is characterized by anisotropic and nonlinear behavior. PMID:26925469

  2. Biology Students Building Computer Simulations Using StarLogo TNG

    ERIC Educational Resources Information Center

    Smith, V. Anne; Duncan, Ishbel

    2011-01-01

    Confidence is an important issue for biology students in handling computational concepts. This paper describes a practical in which honours-level bioscience students simulate complex animal behaviour using StarLogo TNG, a freely-available graphical programming environment. The practical consists of two sessions, the first of which guides students…

  3. The Introduction of Biological Mensuration Techniques Through Simulation.

    ERIC Educational Resources Information Center

    Spain, James D.

    New simulations for teaching quantitative biological techniques are now used at Michigan Technological University. Traditionally, such techniques work within a particular system and have the student assume certain initial conditions and employ appropriate constants. The computer generates time dependent data which are plotted. The student then…

  4. A decontamination study of simulated chemical and biological agents

    NASA Astrophysics Data System (ADS)

    Uhm, Han S.; Lee, Han Y.; Hong, Yong C.; Shin, Dong H.; Park, Yun H.; Hong, Yi F.; Lee, Chong K.

    2007-07-01

    A comprehensive decontamination scheme of the chemical and biological agents, including airborne agents and surface contaminating agents, is presented. When a chemical and biological attack occurs, it is critical to decontaminate facilities or equipments to an acceptable level in a very short time. The plasma flame presented here may provide a rapid and effective elimination of toxic substances in the interior air in isolated spaces. As an example, a reaction chamber, with the dimensions of a 22cm diameter and 30cm length, purifies air with an airflow rate of 5000l/min contaminated with toluene, the simulated chemical agent, and soot from a diesel engine, the simulated aerosol for biological agents. Although the airborne agents in an isolated space are eliminated to an acceptable level by the plasma flame, the decontamination of the chemical and biological agents cannot be completed without cleaning surfaces of the facilities. A simulated sterilization study of micro-organisms was carried out using the electrolyzed ozone water. The electrolyzed ozone water very effectively kills endospores of Bacillus atrophaeus (ATCC 9372) within 3min. The electrolyzed ozone water also kills the vegetative micro-organisms, fungi, and virus. The electrolyzed ozone water, after the decontamination process, disintegrates into ordinary water and oxygen without any trace of harmful materials to the environment.

  5. A decontamination study of simulated chemical and biological agents

    SciTech Connect

    Uhm, Han S.; Lee, Han Y.; Hong, Yong C.; Shin, Dong H.; Park, Yun H.; Hong, Yi F.; Lee, Chong K.

    2007-07-01

    A comprehensive decontamination scheme of the chemical and biological agents, including airborne agents and surface contaminating agents, is presented. When a chemical and biological attack occurs, it is critical to decontaminate facilities or equipments to an acceptable level in a very short time. The plasma flame presented here may provide a rapid and effective elimination of toxic substances in the interior air in isolated spaces. As an example, a reaction chamber, with the dimensions of a 22 cm diameter and 30 cm length, purifies air with an airflow rate of 5000 l/min contaminated with toluene, the simulated chemical agent, and soot from a diesel engine, the simulated aerosol for biological agents. Although the airborne agents in an isolated space are eliminated to an acceptable level by the plasma flame, the decontamination of the chemical and biological agents cannot be completed without cleaning surfaces of the facilities. A simulated sterilization study of micro-organisms was carried out using the electrolyzed ozone water. The electrolyzed ozone water very effectively kills endospores of Bacillus atrophaeus (ATCC 9372) within 3 min. The electrolyzed ozone water also kills the vegetative micro-organisms, fungi, and virus. The electrolyzed ozone water, after the decontamination process, disintegrates into ordinary water and oxygen without any trace of harmful materials to the environment.

  6. Enhanced Sampling Techniques in Molecular Dynamics Simulations of Biological Systems

    PubMed Central

    Bernardi, Rafael C.; Melo, Marcelo C. R.; Schulten, Klaus

    2014-01-01

    Background Molecular Dynamics has emerged as an important research methodology covering systems to the level of millions of atoms. However, insufficient sampling often limits its application. The limitation is due to rough energy landscapes, with many local minima separated by high-energy barriers, which govern the biomolecular motion. Scope of review In the past few decades methods have been developed that address the sampling problem, such as replica-exchange molecular dynamics, metadynamics and simulated annealing. Here we present an overview over theses sampling methods in an attempt to shed light on which should be selected depending on the type of system property studied. Major Conclusions Enhanced sampling methods have been employed for a broad range of biological systems and the choice of a suitable method is connected to biological and physical characteristics of the system, in particular system size. While metadynamics and replica-exchange molecular dynamics are the most adopted sampling methods to study biomolecular dynamics, simulated annealing is well suited to characterize very flexible systems. The use of annealing methods for a long time was restricted to simulation of small proteins; however, a variant of the method, generalized simulated annealing, can be employed at a relatively low computational cost to large macromolecular complexes. General Significance Molecular dynamics trajectories frequently do not reach all relevant conformational substates, for example those connected with biological function, a problem that can be addressed by employing enhanced sampling algorithms. PMID:25450171

  7. Controlling seepage in discrete particle simulations of biological systems.

    PubMed

    Gardiner, Bruce S; Joldes, Grand R; Wong, Kelvin K L; Tan, Chin Wee; Smith, David W

    2016-08-01

    It is now commonplace to represent materials in a simulation using assemblies of discrete particles. Sometimes, one wishes to maintain the integrity of boundaries between particle types, for example, when modelling multiple tissue layers. However, as the particle assembly evolves during a simulation, particles may pass across interfaces. This behaviour is referred to as 'seepage'. The aims of this study were (i) to examine the conditions for seepage through a confining particle membrane and (ii) to define some simple rules that can be employed to control seepage. Based on the force-deformation response of spheres with various sizes and stiffness, we develop analytic expressions for the force required to move a 'probe particle' between confining 'membrane particles'. We analyse the influence that particle's size and stiffness have on the maximum force that can act on the probe particle before the onset of seepage. The theoretical results are applied in the simulation of a biological cell under unconfined compression. PMID:26629728

  8. Evanescent planar waveguide detection of biological warfare simulants

    NASA Astrophysics Data System (ADS)

    Sipe, David M.; Schoonmaker, Kenneth P.; Herron, James N.; Mostert, Michael J.

    2000-04-01

    An evanescent planar waveguide Mark 1.5 instrument was used to detect simulants of biological warfare agents; ovalbumin (OV), MS2 bacteriophage, BG, and Erwinia herbicola (EH). Polyclonal tracer antibodies were labeled with the fluorescent dye, Cy5. Discrete bands of polyclonal capture antibodies were immobilized to a polystyrene planar waveguide with molded integral lenses. An ST-6 CCD camera was used for detection. OV. MS2 and BG were detected in a simultaneous 3 by 3 array; with a total of nine measurements within 6 minutes. EH was analyzed in a separate array. Results were evaluate dat the US Army Joint Field Trials V, at the Dugway Proving Grounds. Over a 10 day period, 32 unknown samples were analyzed daily for each simulant. Detection limits: OV 10 ng/ml, MS2 107 pfu/ml, BG 105 cfu/ml. EH was detectable at 5 X 105 cfu/ml. Overall false positives were 3.0 percent. Therefore, the Mark 1.5 instrument, with a parallel array of detectors, evanescent flourescent excitation, and CCD imaging provides for rapid, sensitive, and specific detection of biological warfare agent simulants.

  9. CHARMM-GUI Membrane Builder toward realistic biological membrane simulations.

    PubMed

    Wu, Emilia L; Cheng, Xi; Jo, Sunhwan; Rui, Huan; Song, Kevin C; Dávila-Contreras, Eder M; Qi, Yifei; Lee, Jumin; Monje-Galvan, Viviana; Venable, Richard M; Klauda, Jeffery B; Im, Wonpil

    2014-10-15

    CHARMM-GUI Membrane Builder, http://www.charmm-gui.org/input/membrane, is a web-based user interface designed to interactively build all-atom protein/membrane or membrane-only systems for molecular dynamics simulations through an automated optimized process. In this work, we describe the new features and major improvements in Membrane Builder that allow users to robustly build realistic biological membrane systems, including (1) addition of new lipid types, such as phosphoinositides, cardiolipin (CL), sphingolipids, bacterial lipids, and ergosterol, yielding more than 180 lipid types, (2) enhanced building procedure for lipid packing around protein, (3) reliable algorithm to detect lipid tail penetration to ring structures and protein surface, (4) distance-based algorithm for faster initial ion displacement, (5) CHARMM inputs for P21 image transformation, and (6) NAMD equilibration and production inputs. The robustness of these new features is illustrated by building and simulating a membrane model of the polar and septal regions of E. coli membrane, which contains five lipid types: CL lipids with two types of acyl chains and phosphatidylethanolamine lipids with three types of acyl chains. It is our hope that CHARMM-GUI Membrane Builder becomes a useful tool for simulation studies to better understand the structure and dynamics of proteins and lipids in realistic biological membrane environments. PMID:25130509

  10. Use of microgravity simulators for plant biological studies.

    PubMed

    Herranz, Raúl; Valbuena, Miguel A; Manzano, Aránzazu; Kamal, Khaled Y; Medina, F Javier

    2015-01-01

    Simulated microgravity and partial gravity research on Earth is highly convenient for every space biology researcher due to limitations of access to spaceflight. However, the use of ground-based facilities for microgravity simulation is far from simple. Microgravity simulation usually results in the need to consider additional environmental parameters which appear as secondary effects in the generation of altered gravity. These secondary effects may interfere with gravity alteration in the changes observed in the biological processes under study. Furthermore, ground-based facilities are also capable of generating hypergravity or fractional gravity conditions, which are worth being tested and compared with the results of microgravity exposure. Multiple technologies (2D clinorotation, random positioning machines, magnetic levitators or centrifuges), experimental hardware (proper use of containers and substrates for the seedlings or cell cultures), and experimental requirements (some life support/environmental parameters are more difficult to provide in certain facilities) should be collectively considered in defining the optimal experimental design that will allow us to anticipate, modify, or redefine the findings provided by the scarce spaceflight opportunities that have been (and will be) available. PMID:25981780

  11. [Numerical simulation and operation optimization of biological filter].

    PubMed

    Zou, Zong-Sen; Shi, Han-Chang; Chen, Xiang-Qiang; Xie, Xiao-Qing

    2014-12-01

    BioWin software and two sensitivity analysis methods were used to simulate the Denitrification Biological Filter (DNBF) + Biological Aerated Filter (BAF) process in Yuandang Wastewater Treatment Plant. Based on the BioWin model of DNBF + BAF process, the operation data of September 2013 were used for sensitivity analysis and model calibration, and the operation data of October 2013 were used for model validation. The results indicated that the calibrated model could accurately simulate practical DNBF + BAF processes, and the most sensitive parameters were the parameters related to biofilm, OHOs and aeration. After the validation and calibration of model, it was used for process optimization with simulating operation results under different conditions. The results showed that, the best operation condition for discharge standard B was: reflux ratio = 50%, ceasing methanol addition, influent C/N = 4.43; while the best operation condition for discharge standard A was: reflux ratio = 50%, influent COD = 155 mg x L(-1) after methanol addition, influent C/N = 5.10. PMID:25826934

  12. Terahertz signatures of biological-warfare-agent simulants

    NASA Astrophysics Data System (ADS)

    Globus, Tatiana; Woolard, Dwight L.; Khromova, Tatyana; Partasarathy, Ramakrishnan; Majewski, Alexander; Abreu, Rene; Hesler, Jeffrey L.; Pan, Shing-Kuo; Ediss, Geoff

    2004-09-01

    This work presents spectroscopic characterization results for biological simulant materials measured in the terahertz gap. Signature data have been collected between 3 cm-1 and 10 cm-1 for toxin Ovalbumin, bacteria Erwinia herbicola, Bacillus Subtilis lyophilized cells and RNA MS2 phage, BioGene. Measurements were conducted on a modified Bruker FTIR spectrometer equipped with the noise source developed in the NRAL. The noise source provides two orders of magnitude higher power in comparison with a conventional mercury lamp. Photometric characterization of the instrument performance demonstrates that the expected error for sample characterization inside the interval from 3 to 9.5 cm-1 is less then 1%.

  13. Mass balances for a biological life support system simulation model

    NASA Technical Reports Server (NTRS)

    Volk, Tyler; Rumel, John D.

    1987-01-01

    Design decisions to aid the development of future space-based biological life support systems (BLSS) can be made with simulation models. Here the biochemical stoichiometry is developed for: (1) protein, carbohydrate, fat, fiber, and lignin production in the edible and inedible parts of plants; (2) food consumption and production of organic solids in urine, feces, and wash water by the humans; and (3) operation of the waste processor. Flux values for all components are derived for a steady-state system with wheat as the sole food source.

  14. Design and simulation of proportional biological operational Mu-circuit.

    PubMed

    Xu, Dechang; Cai, Zhipeng; Liu, Ke; Zeng, Xiangmiao; Ouyang, Yujing; Dai, Cuihong; Hou, Aiju; Cheng, Dayou; Li, Jianzhong

    2015-03-01

    It is challenging yet desirable to quantitatively control the expression of a target gene in practice. We design a device-Proportional Biological Operational Mu-circuit (P-BOM) incorporating AND/OR gate and operational amplifier into one circuit and explore its behaviors through simulation. The results imply that will be possible to regulate input-output proportionally by manipulating the RBS of hrpR, hrpS, tetR and output gene and used in the sensing of environmental weak signals such as dioxins. PMID:25700454

  15. Modeling and Simulation Tools: From Systems Biology to Systems Medicine.

    PubMed

    Olivier, Brett G; Swat, Maciej J; Moné, Martijn J

    2016-01-01

    Modeling is an integral component of modern biology. In this chapter we look into the role of the model, as it pertains to Systems Medicine, and the software that is required to instantiate and run it. We do this by comparing the development, implementation, and characteristics of tools that have been developed to work with two divergent methodologies: Systems Biology and Pharmacometrics. From the Systems Biology perspective we consider the concept of "Software as a Medical Device" and what this may imply for the migration of research-oriented, simulation software into the domain of human health.In our second perspective, we see how in practice hundreds of computational tools already accompany drug discovery and development at every stage of the process. Standardized exchange formats are required to streamline the model exchange between tools, which would minimize translation errors and reduce the required time. With the emergence, almost 15 years ago, of the SBML standard, a large part of the domain of interest is already covered and models can be shared and passed from software to software without recoding them. Until recently the last stage of the process, the pharmacometric analysis used in clinical studies carried out on subject populations, lacked such an exchange medium. We describe a new emerging exchange format in Pharmacometrics which covers the non-linear mixed effects models, the standard statistical model type used in this area. By interfacing these two formats the entire domain can be covered by complementary standards and subsequently the according tools. PMID:26677194

  16. Simulation of biological therapies for degenerated intervertebral discs.

    PubMed

    Zhu, Qiaoqiao; Gao, Xin; Temple, H Thomas; Brown, Mark D; Gu, Weiyong

    2016-04-01

    The efficacy of biological therapies on intervertebral disc repair was quantitatively studied using a three-dimensional finite element model based on a cell-activity coupled multiphasic mixture theory. In this model, cell metabolism and matrix synthesis and degradation were considered. Three types of biological therapies-increasing the cell density (Case I), increasing the glycosaminoglycan (GAG) synthesis rate (Case II), and decreasing the GAG degradation rate (Case III)-to the nucleus pulposus (NP) of each of two degenerated discs [one mildly degenerated (e.g., 80% viable cells in the NP) and one severely degenerated (e.g., 30% viable cells in the NP)] were simulated. Degenerated discs without treatment were also simulated as a control. The cell number needed, nutrition level demanded, time required for the repair, and the long-term outcomes of these therapies were analyzed. For Case I, the repair process was predicted to be dependent on the cell density implanted and the nutrition level at disc boundaries. With sufficient nutrition supply, this method was predicted to be effective for treating both mildly and severely degenerated discs. For Case II, the therapy was predicted to be effective for repairing the mildly degenerated disc, but not for the severely degenerated disc. Similar results were predicted for Case III. No change in cell density for Cases II and III were predicted under normal nutrition level. This study provides a quantitative guide for choosing proper strategies of biological therapies for different degenerated discs. © 2015 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 34:699-708, 2016. PMID:26425965

  17. STSE: Spatio-Temporal Simulation Environment Dedicated to Biology

    PubMed Central

    2011-01-01

    Background Recently, the availability of high-resolution microscopy together with the advancements in the development of biomarkers as reporters of biomolecular interactions increased the importance of imaging methods in molecular cell biology. These techniques enable the investigation of cellular characteristics like volume, size and geometry as well as volume and geometry of intracellular compartments, and the amount of existing proteins in a spatially resolved manner. Such detailed investigations opened up many new areas of research in the study of spatial, complex and dynamic cellular systems. One of the crucial challenges for the study of such systems is the design of a well stuctured and optimized workflow to provide a systematic and efficient hypothesis verification. Computer Science can efficiently address this task by providing software that facilitates handling, analysis, and evaluation of biological data to the benefit of experimenters and modelers. Results The Spatio-Temporal Simulation Environment (STSE) is a set of open-source tools provided to conduct spatio-temporal simulations in discrete structures based on microscopy images. The framework contains modules to digitize, represent, analyze, and mathematically model spatial distributions of biochemical species. Graphical user interface (GUI) tools provided with the software enable meshing of the simulation space based on the Voronoi concept. In addition, it supports to automatically acquire spatial information to the mesh from the images based on pixel luminosity (e.g. corresponding to molecular levels from microscopy images). STSE is freely available either as a stand-alone version or included in the linux live distribution Systems Biology Operational Software (SB.OS) and can be downloaded from http://www.stse-software.org/. The Python source code as well as a comprehensive user manual and video tutorials are also offered to the research community. We discuss main concepts of the STSE design and

  18. A finite element simulation of biological conversion processes in landfills

    SciTech Connect

    Robeck, M.; Ricken, T.

    2011-04-15

    Landfills are the most common way of waste disposal worldwide. Biological processes convert the organic material into an environmentally harmful landfill gas, which has an impact on the greenhouse effect. After the depositing of waste has been stopped, current conversion processes continue and emissions last for several decades and even up to 100 years and longer. A good prediction of these processes is of high importance for landfill operators as well as for authorities, but suitable models for a realistic description of landfill processes are rather poor. In order to take the strong coupled conversion processes into account, a constitutive three-dimensional model based on the multiphase Theory of Porous Media (TPM) has been developed at the University of Duisburg-Essen. The theoretical formulations are implemented in the finite element code FEAP. With the presented calculation concept we are able to simulate the coupled processes that occur in an actual landfill. The model's theoretical background and the results of the simulations as well as the meantime successfully performed simulation of a real landfill body will be shown in the following.

  19. Membrane characteristics for biological blast overpressure testing using blast simulators.

    PubMed

    Alphonse, Vanessa D; Siva Sai Sujith Sajja, Venkata; Kemper, Andrew R; Rizel, Dave V; Duma, Stefan M; VandeVord, Pamela J

    2014-01-01

    Blast simulators often use passive-rupture membranes to generate shock waves similar to free-field blasts. The purpose of this study was to compare rupture patterns and pressure traces of three distinct membrane materials for biological and biomechanical blast studies. An Advanced Blast Simulator (ABS) located at the Center for Injury Biomechanics at Virginia Tech was used to test membrane characteristics. Acetate, Mylar, and aluminum sheets with different thicknesses were used to obtain pressures between 70–210 kPa. Static pressure was measured inside the tube at the test section using piezoelectric pressure sensors. Peak overpressure, positive duration, and positive impulse were calculated for each test. Rupture patterns and characteristic pressure traces were unique to each membrane type and thickness. Shock wave speed ranged between 1.2-1.8 Mach for static overpressures of 70–210 kPa. Acetate membranes fragmented sending pieces down the tube, but produced ideal (Friedlander) pressure traces. Mylar membranes bulged without fragmenting, but produced less-than-ideal pressure traces. Aluminum membranes did not fragment and produced ideal pressure traces. However, the cost of manufacturing and characterizing aluminum membranes should be considered during membrane selection. This study illustrates the advantages and disadvantages of using Mylar, acetate, and aluminum for passive rupture membranes for blast simulators. PMID:25405432

  20. Towards Microsecond Biological Molecular Dynamics Simulations on Hybrid Processors

    SciTech Connect

    Hampton, Scott S; Agarwal, Pratul K

    2010-01-01

    Biomolecular simulations continue to become an increasingly important component of molecular biochemistry and biophysics investigations. Performance improvements in the simulations based on molecular dynamics (MD) codes are widely desired. This is particularly driven by the rapid growth of biological data due to improvements in experimental techniques. Unfortunately, the factors, which allowed past performance improvements of MD simulations, particularly the increase in microprocessor clock frequencies, are no longer improving. Hence, novel software and hardware solutions are being explored for accelerating the performance of popular MD codes. In this paper, we describe our efforts to port and optimize LAMMPS, a popular MD framework, on hybrid processors: graphical processing units (GPUs) accelerated multi-core processors. Our implementation is based on porting the computationally expensive, non-bonded interaction terms on the GPUs, and overlapping the computation on the CPU and GPUs. This functionality is built on top of message passing interface (MPI) that allows multi-level parallelism to be extracted even at the workstation level with the multi-core CPUs as well as extend the implementation on GPU clusters. The results from a number of typically sized biomolecular systems are provided and analysis is performed on 3 generations of GPUs from NVIDIA. Our implementation allows up to 30-40 ns/day throughput on a single workstation as well as significant speedup over Cray XT5, a high-end supercomputing platform. Moreover, detailed analysis of the implementation indicates that further code optimization and improvements in GPUs will allow {approx}100 ns/day throughput on workstations and inexpensive GPU clusters, putting the widely-desired microsecond simulation time-scale within reach to a large user community.

  1. Mass balances for a biological life support system simulation model

    NASA Technical Reports Server (NTRS)

    Volk, Tyler; Rummel, John D.

    1987-01-01

    Design decisions to aid the development of future space based biological life support systems (BLSS) can be made with simulation models. The biochemistry stoichiometry was developed for: (1) protein, carbohydrate, fat, fiber, and lignin production in the edible and inedible parts of plants; (2) food consumption and production of organic solids in urine, feces, and wash water by the humans; and (3) operation of the waste processor. Flux values for all components are derived for a steady state system with wheat as the sole food source. The large scale dynamics of a materially closed (BLSS) computer model is described in a companion paper. An extension of this methodology can explore multifood systems and more complex biochemical dynamics while maintaining whole system closure as a focus.

  2. Spectroscopic investigations of surface deposited biological warfare simulants

    NASA Astrophysics Data System (ADS)

    Barrington, Stephen J.; Bird, Hilary; Hurst, Daniel; McIntosh, Alastair J. S.; Spencer, Phillippa; Pelfrey, Suzanne H.; Baker, Matthew J.

    2012-06-01

    This paper reports a proof-of-principle study aimed at discriminating biological warfare (BW) simulants from common environmental bacteria in order to differentiate pathogenic endospores in situ, to aid any required response for hazard management. We used FTIR spectroscopy combined with multivariate analysis; FTIR is a versatile technique for the non-destructive analysis of a range of materials. We also report an evaluation of multiple pre-processing techniques and subsequent differences in cross-validation accuracy of two pattern recognition models (Support Vector Machines (SVM) and Principal Component - Linear Discriminant Analysis (PC-LDA)) for two classifications: a two class classification (Gram + ve spores vs. Gram -ve vegetative cells) and a six class classification (bacterial classification). Six bacterial strains Bacillus atrophaeus, Bacillus thuringiensis var. kurstaki, Bacillus thuringiensis, Escherichia coli, Pantaeoa agglomerans and Pseudomonas fluorescens were analysed.

  3. The dynamic response of a viscoelastic biological tissue simulant

    NASA Astrophysics Data System (ADS)

    Shepherd, Christopher; Appleby-Thomas, Gareth; Hazell, Paul; Allsop, Derek

    2009-06-01

    The development and optimisation of new projectiles requires comparative techniques to assess ballistic performance. Porcine gelatin has found a substantial niche in the ballistics community as a tissue mimic. Primarily due to its elasticity, gelatin has been shown to deform in a similar manner to biological tissues. Bullet impacts typically occur in the 350-850 m/s range and consequently, knowledge of the high strain rate dynamic properties of both the projectile constituents and target materials is desirable if simulations are to allow the optimisation of projectile design. A large body of knowledge exists on the dynamic properties of projectiles, however relatively little data exists in the literature on the dynamic response of flesh simulants. The Hugoniot for a 20 wt% porcine gelatin, which exhibits a ballistic response similar to that of human tissues at room temperature, is determined in this paper using the plate impact technique. Up-Us and Up-P relationships are determined for impact velocities in the range of 200-900 m/s. Good agreement with the limited available data from the literature for similar concentrations is found and the dynamic response established at impact stresses up to 3 times higher than that observed elsewhere. Additionally, high frequency elastic properties are investigated using ultrasound and compared to those observed elsewhere.

  4. The Effects of 3D Computer Simulation on Biology Students' Achievement and Memory Retention

    ERIC Educational Resources Information Center

    Elangovan, Tavasuria; Ismail, Zurida

    2014-01-01

    A quasi experimental study was conducted for six weeks to determine the effectiveness of two different 3D computer simulation based teaching methods, that is, realistic simulation and non-realistic simulation on Form Four Biology students' achievement and memory retention in Perak, Malaysia. A sample of 136 Form Four Biology students in Perak,…

  5. Numerical simulations of odorant detection by biologically inspired sensor arrays.

    PubMed

    Schuech, R; Stacey, M T; Barad, M F; Koehl, M A R

    2012-03-01

    The antennules of many marine crustaceans enable them to rapidly locate sources of odorant in turbulent environmental flows and may provide biological inspiration for engineered plume sampling systems. A substantial gap in knowledge concerns how the physical interaction between a sensing device and the chemical filaments forming a turbulent plume affects odorant detection and filters the information content of the plume. We modeled biological arrays of chemosensory hairs as infinite arrays of odorant flux-detecting cylinders and simulated the fluid flow around and odorant flux into the hair-like sensors as they intercepted a single odorant filament. As array geometry and sampling kinematics were varied, we quantified distortion of the flux time series relative to the spatial shape of the original odorant filament as well as flux metrics that may be important to both organisms and engineered systems attempting to measure plume structure and/or identify chemical composition. The most important predictor of signal distortion is the ratio of sensor diameter to odorant filament width. Achieving high peak properties (e.g. sharpness) of the flux time series and maximizing the total number of odorant molecules detected appear to be mutually exclusive design goals. Sensor arrays inspired specifically by the spiny lobster Panulirus argus and mantis shrimp Gonodactylaceus falcatus introduce little signal distortion but these species' neural systems may not be able to resolve plume structure at the level of individual filaments via temporal properties of the odorant flux. Current chemical sensors are similarly constrained. Our results suggest either that the spatial distribution of flux across the aesthetasc array is utilized by P. argus and G. falcatus, or that such high spatiotemporal resolution is unnecessary for effective plume tracking. PMID:22155966

  6. Effects of simulated rare earth recycling wastewaters on biological nitrification

    SciTech Connect

    Fujita, Yoshiko; Barnes, Joni; Eslamimanesh, Ali; Lencka, Malgorzata M.; Anderko, Andrzej; Riman, Richard E.; Navrotsky, Alexandra

    2015-07-16

    Current efforts to increase domestic availability of rare-earth element (REE) supplies by recycling and expanded ore processing efforts will result in increased generation of associated wastewaters. In some cases disposal to a sewage treatment plant may be favored but plant performance must be maintained. To assess the potential effects of such wastewaters on biological wastewater treatment, model nitrifying organisms Nitrosomonas europaea and Nitrobacter winogradskyi were exposed to simulated wastewaters containing varying levels of yttrium or europium (10, 50 and 100 ppm), and the REE extractant tributyl phosphate (TBP, at 0.1 g/L). Y and Eu additions above 10 ppm inhibited N. europaea activity, even when initially virtually all of the REE was insoluble. The provision of TBP together with Eu increased inhibition of nitrite production by the N. europaea, although TBP alone did not substantially alter nitrifying activity N. winogradskyi was more sensitive to the stimulated wastewaters, with even 10 ppm Eu or Y inducing significant inhibition, and a complete shutdown of nitrifying activity occurred in the presence of the TBP. To analyze the availability of REEs in aqueous solutions, REE solubility has been calculated using the previously developed MSE (Mixed-Solvent Electrolyte) thermodynamic model. The model calculations reveal a strong pH dependence of solubility, which is typically controlled by the precipitation of REE hydroxides but may also be influenced by the formation of a phosphate phase.

  7. Effects of simulated rare earth recycling wastewaters on biological nitrification

    DOE PAGESBeta

    Fujita, Yoshiko; Barnes, Joni; Eslamimanesh, Ali; Lencka, Malgorzata M.; Anderko, Andrzej; Riman, Richard E.; Navrotsky, Alexandra

    2015-07-16

    Current efforts to increase domestic availability of rare-earth element (REE) supplies by recycling and expanded ore processing efforts will result in increased generation of associated wastewaters. In some cases disposal to a sewage treatment plant may be favored but plant performance must be maintained. To assess the potential effects of such wastewaters on biological wastewater treatment, model nitrifying organisms Nitrosomonas europaea and Nitrobacter winogradskyi were exposed to simulated wastewaters containing varying levels of yttrium or europium (10, 50 and 100 ppm), and the REE extractant tributyl phosphate (TBP, at 0.1 g/L). Y and Eu additions above 10 ppm inhibited N.more » europaea activity, even when initially virtually all of the REE was insoluble. The provision of TBP together with Eu increased inhibition of nitrite production by the N. europaea, although TBP alone did not substantially alter nitrifying activity N. winogradskyi was more sensitive to the stimulated wastewaters, with even 10 ppm Eu or Y inducing significant inhibition, and a complete shutdown of nitrifying activity occurred in the presence of the TBP. To analyze the availability of REEs in aqueous solutions, REE solubility has been calculated using the previously developed MSE (Mixed-Solvent Electrolyte) thermodynamic model. The model calculations reveal a strong pH dependence of solubility, which is typically controlled by the precipitation of REE hydroxides but may also be influenced by the formation of a phosphate phase.« less

  8. Effects of Simulated Rare Earth Recycling Wastewaters on Biological Nitrification.

    PubMed

    Fujita, Yoshiko; Barnes, Joni; Eslamimanesh, Ali; Lencka, Malgorzata M; Anderko, Andrzej; Riman, Richard E; Navrotsky, Alexandra

    2015-08-18

    Increasing rare earth element (REE) supplies by recycling and expanded ore processing will result in generation of new wastewaters. In some cases, disposal to a sewage treatment plant may be favored, but plant performance must be maintained. To assess the potential effects of such wastewaters on biological treatment, model nitrifying organisms Nitrosomonas europaea and Nitrobacter winogradskyi were exposed to simulated wastewaters containing varying levels of yttrium or europium (10, 50, and 100 ppm), and the extractant tributyl phosphate (TBP, at 0.1 g/L). Y and Eu additions at 50 and 100 ppm inhibited N. europaea, even when virtually all of the REE was insoluble. Provision of TBP with Eu increased N. europaea inhibition, although TBP alone did not substantially alter activity. For N. winogradskyi cultures, Eu or Y additions at all tested levels induced significant inhibition, and nitrification shut down completely with TBP addition. REE solubility was calculated using the previously developed MSE (Mixed-Solvent Electrolyte) thermodynamic model. The model calculations reveal a strong pH dependence of solubility, typically controlled by the precipitation of REE hydroxides but also likely affected by the formation of unknown phosphate phases, which determined aqueous concentrations experienced by the microorganisms. PMID:26132866

  9. Fluorescence cross section measurements of biological agent simulants

    SciTech Connect

    Stephens, J.R.

    1996-11-01

    Fluorescence is a powerful technique that has potential uses in detection and characterization of biological aerosols both in the battlefield and in civilian environments. Fluorescence techniques can be used with ultraviolet (UV) light detection and ranging (LIDAR) equipment to detect biological aerosol clouds at a distance, to provide early warning of a biological attack, and to track an potentially noxious cloud. Fluorescence can also be used for detection in a point sensor to monitor biological materials and to distinguish agents from benign aerosols. This work is part of a continuing program by the Army`s Chemical and Biological Defense Command to characterized the optical properties of biological agents. Reported here are ultraviolet fluorescence measurements of Bacillus megaterium and Bacillus Globigii aerosols suspended in an electrodynamic particle trap. Fluorescence spectra of a common atmospheric aerosol, pine pollen, are also presented.

  10. Advanced Computer Simulations Of Nanomaterials And Stochastic Biological Processes

    NASA Astrophysics Data System (ADS)

    Minakova, Maria S.

    This dissertation consists of several parts. The first two chapters are devoted to of study of dynamic processes in cellular organelles called filopodia. A stochastic kinetics approach is used to describe non-equilibrium evolution of the filopodial system from nano- to micro scales. Dynamic coupling between chemistry and mechanics is also taken into account in order to investigate the influence of focal adhesions on cell motility. The second chapter explores the possibilities and effects of motor enhanced delivery of actin monomers to the polymerizing tips of filopodia, and how the steady-state filopodial length can exceed the limit set by pure diffusion. Finally, we also challenge the currently existing view of active transport and propose a new theoretical model that accurately describes the motor dynamics and concentration profiles seen in experiments in a physically meaningful way. The third chapter is a result of collaboration between three laboratories, as a part of Energy Frontier Research Center at the University of North Carolina at Chapel Hill. The work presented here unified the fields of synthetic chemistry, photochemistry, and computational physical chemistry in order to investigate a novel bio-synthetic compound and its energy transfer capabilities. This particular peptide-based design has never been studied via Molecular Dynamics with high precision, and it is the first attempt known to us to simulate the whole chromophore-peptide complex in solution in order to gain detailed information about its structural and dynamic features. The fourth chapter deals with the non-equilibrium relaxation induced transport of water molecules in a microemulsion. This problem required a different set of methodologies and a more detailed, all-atomistic treatment of the system. We found interesting water clustering effects and elucidated the most probable mechanism of water transfer through oil under the condition of saturated Langmuir monolayers. Together these

  11. Using argument notation to engineer biological simulations with increased confidence

    PubMed Central

    Alden, Kieran; Andrews, Paul S.; Polack, Fiona A. C.; Veiga-Fernandes, Henrique; Coles, Mark C.; Timmis, Jon

    2015-01-01

    The application of computational and mathematical modelling to explore the mechanics of biological systems is becoming prevalent. To significantly impact biological research, notably in developing novel therapeutics, it is critical that the model adequately represents the captured system. Confidence in adopting in silico approaches can be improved by applying a structured argumentation approach, alongside model development and results analysis. We propose an approach based on argumentation from safety-critical systems engineering, where a system is subjected to a stringent analysis of compliance against identified criteria. We show its use in examining the biological information upon which a model is based, identifying model strengths, highlighting areas requiring additional biological experimentation and providing documentation to support model publication. We demonstrate our use of structured argumentation in the development of a model of lymphoid tissue formation, specifically Peyer's Patches. The argumentation structure is captured using Artoo (www.york.ac.uk/ycil/software/artoo), our Web-based tool for constructing fitness-for-purpose arguments, using a notation based on the safety-critical goal structuring notation. We show how argumentation helps in making the design and structured analysis of a model transparent, capturing the reasoning behind the inclusion or exclusion of each biological feature and recording assumptions, as well as pointing to evidence supporting model-derived conclusions. PMID:25589574

  12. Spatial simulations in systems biology: from molecules to cells.

    PubMed

    Klann, Michael; Koeppl, Heinz

    2012-01-01

    Cells are highly organized objects containing millions of molecules. Each biomolecule has a specific shape in order to interact with others in the complex machinery. Spatial dynamics emerge in this system on length and time scales which can not yet be modeled with full atomic detail. This review gives an overview of methods which can be used to simulate the complete cell at least with molecular detail, especially Brownian dynamics simulations. Such simulations require correct implementation of the diffusion-controlled reaction scheme occurring on this level. Implementations and applications of spatial simulations are presented, and finally it is discussed how the atomic level can be included for instance in multi-scale simulation methods. PMID:22837728

  13. Spatial Simulations in Systems Biology: From Molecules to Cells

    PubMed Central

    Klann, Michael; Koeppl, Heinz

    2012-01-01

    Cells are highly organized objects containing millions of molecules. Each biomolecule has a specific shape in order to interact with others in the complex machinery. Spatial dynamics emerge in this system on length and time scales which can not yet be modeled with full atomic detail. This review gives an overview of methods which can be used to simulate the complete cell at least with molecular detail, especially Brownian dynamics simulations. Such simulations require correct implementation of the diffusion-controlled reaction scheme occurring on this level. Implementations and applications of spatial simulations are presented, and finally it is discussed how the atomic level can be included for instance in multi-scale simulation methods. PMID:22837728

  14. Demonstrating Biological Classification Using a Simulation of Natural Taxa.

    ERIC Educational Resources Information Center

    Vogt, Kenneth D.

    1995-01-01

    A review of introductory college level and high school biology texts reveals that concepts and theories behind classification are usually poorly discussed. Suggests ways in which card games can be used to teach differences between the phenetic and phylogenetic approaches. (LZ)

  15. Structured Biological Modelling: a method for the analysis and simulation of biological systems applied to oscillatory intracellular calcium waves.

    PubMed

    Kraus, M; Lais, P; Wolf, B

    1992-01-01

    In biology signal and information processing networks are widely known. Due to their inherent complexity and non-linear dynamics the time evolution of these systems can not be predicted by simple plausibility arguments. Fortunately, the power of modern computers allows the simulation of complex biological models. Therefore the problem becomes reduced to the question of how to develop a consistent mathematical model which comprises the essentials of the real biological system. As an interface between the phenomenological description and a computer simulation of the system the proposed method of Structured Biological Modelling (SBM) uses top-down levelled dataflow diagrams. They serve as a powerful tool for the analysis and the mathematical description of the system in terms of a stochastic formulation. The stochastic treatment, regarding the time evolution of the system as a stochastic process governed by a master equation, circumvents most difficulties arising from high dimensional and non-linear systems. As an application of SBM we develop a stochastic computer model of intracellular oscillatory Ca2+ waves in non-excitable cells. As demonstrated on this example, SBM can be used for the design of computer experiments which under certain conditions can be used as cheap and harmless counterparts to the usual time-consuming biological experiments. PMID:1334718

  16. Future Directions in Biological Systems Simulation - A Role for ICASA?

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The International Consortium for Agricultural Systems Applications (ICASA) advances systems research in agriculture and natural resource management by promoting the development and application of systems analysis tools and methodologies. This goal emphasizes, but is not limited to, simulation models...

  17. ezBioNet: A modeling and simulation system for analyzing biological reaction networks

    NASA Astrophysics Data System (ADS)

    Yu, Seok Jong; Tung, Thai Quang; Park, Junho; Lim, Jongtae; Yoo, Jaesoo

    2012-10-01

    To achieve robustness against living environments, a living organism is composed of complicated regulatory mechanisms ranging from gene regulations to signal transduction. If such life phenomena are to be understand, an integrated analysis tool that should have modeling and simulation functions for biological reactions, as well as new experimental methods for measuring biological phenomena, is fundamentally required. We have designed and implemented modeling and simulation software (ezBioNet) for analyzing biological reaction networks. The software can simultaneously perform an integrated modeling of various responses occurring in cells, ranging from gene expressions to signaling processes. To support massive analysis of biological networks, we have constructed a server-side simulation system (VCellSim) that can perform ordinary differential equations (ODE) analysis, sensitivity analysis, and parameter estimates. ezBioNet integrates the BioModel database by connecting the european bioinformatics institute (EBI) servers through Web services APIs and supports the handling of systems biology markup language (SBML) files. In addition, we employed eclipse RCP (rich client platform) which is a powerful modularity framework allowing various functional expansions. ezBioNet is intended to be an easy-to-use modeling tool, as well as a simulation system, to understand the control mechanism by monitoring the change of each component in a biological network. A researcher may perform the kinetic modeling and execute the simulation. The simulation result can be managed and visualized on ezBioNet, which is freely available at http://ezbionet.cbnu.ac.kr.

  18. Heuristic Identification of Biological Architectures for Simulating Complex Hierarchical Genetic Interactions

    PubMed Central

    Moore, Jason H; Amos, Ryan; Kiralis, Jeff; Andrews, Peter C

    2015-01-01

    Simulation plays an essential role in the development of new computational and statistical methods for the genetic analysis of complex traits. Most simulations start with a statistical model using methods such as linear or logistic regression that specify the relationship between genotype and phenotype. This is appealing due to its simplicity and because these statistical methods are commonly used in genetic analysis. It is our working hypothesis that simulations need to move beyond simple statistical models to more realistically represent the biological complexity of genetic architecture. The goal of the present study was to develop a prototype genotype–phenotype simulation method and software that are capable of simulating complex genetic effects within the context of a hierarchical biology-based framework. Specifically, our goal is to simulate multilocus epistasis or gene–gene interaction where the genetic variants are organized within the framework of one or more genes, their regulatory regions and other regulatory loci. We introduce here the Heuristic Identification of Biological Architectures for simulating Complex Hierarchical Interactions (HIBACHI) method and prototype software for simulating data in this manner. This approach combines a biological hierarchy, a flexible mathematical framework, a liability threshold model for defining disease endpoints, and a heuristic search strategy for identifying high-order epistatic models of disease susceptibility. We provide several simulation examples using genetic models exhibiting independent main effects and three-way epistatic effects. PMID:25395175

  19. Detailed Simulations of Cell Biology with Smoldyn 2.1

    PubMed Central

    Andrews, Steven S.; Addy, Nathan J.; Brent, Roger; Arkin, Adam P.

    2010-01-01

    Most cellular processes depend on intracellular locations and random collisions of individual protein molecules. To model these processes, we developed algorithms to simulate the diffusion, membrane interactions, and reactions of individual molecules, and implemented these in the Smoldyn program. Compared to the popular MCell and ChemCell simulators, we found that Smoldyn was in many cases more accurate, more computationally efficient, and easier to use. Using Smoldyn, we modeled pheromone response system signaling among yeast cells of opposite mating type. This model showed that secreted Bar1 protease might help a cell identify the fittest mating partner by sharpening the pheromone concentration gradient. This model involved about 200,000 protein molecules, about 7000 cubic microns of volume, and about 75 minutes of simulated time; it took about 10 hours to run. Over the next several years, as faster computers become available, Smoldyn will allow researchers to model and explore systems the size of entire bacterial and smaller eukaryotic cells. PMID:20300644

  20. The ``caterpillar'' simulation model for a biological filament

    NASA Astrophysics Data System (ADS)

    Bailey, Aimee; Lowe, Christopher; Sutton, Adrian

    2009-03-01

    We present a simulation model for an elastic filament in a viscous fluid, relevant for systems ranging from suspensions of paper pulp to micro-organism motility. It incorporates the Stokeslet treatment of the hydrodynamic force. We show that a non-arbitrary choice of the hydrodynamic radius is necessary to recover known dynamic behavior of a fiber with a finite cross-section. Our simulations explore configurations inaccessible by theory. We illustrate the utility of the model by considering the simple scenario of a charged filament in an electric field. Results suggest a circularly polarized electric field is a viable means for aligning microtubules in solution.

  1. CRITTERS! A Realistic Simulation for Teaching Evolutionary Biology

    ERIC Educational Resources Information Center

    Latham, Luke G., II; Scully, Erik P.

    2008-01-01

    Evolutionary processes can be studied in nature and in the laboratory, but time and financial constraints result in few opportunities for undergraduate and high school students to explore the agents of genetic change in populations. One alternative to time consuming and expensive teaching laboratories is the use of computer simulations. We…

  2. Biological Simulations in Distance Learning. CAL Research Group Technical Report No. 12.

    ERIC Educational Resources Information Center

    Murphy, P. J.

    When two biological simulations on evolution and genetics (one originally developed for a conventional university undergraduate course) were introduced into Open University distance education classes, the difficulties encountered required a reappraisal of the concept of using computer simulation for distance learning and decisions on which…

  3. Fluid models and simulations of biological cell phenomena

    NASA Technical Reports Server (NTRS)

    Greenspan, H. P.

    1982-01-01

    The dynamics of coated droplets are examined within the context of biofluids. Of specific interest is the manner in which the shape of a droplet, the motion within it as well as that of aggregates of droplets can be controlled by the modulation of surface properties and the extent to which such fluid phenomena are an intrinsic part of cellular processes. From the standpoint of biology, an objective is to elucidate some of the general dynamical features that affect the disposition of an entire cell, cell colonies and tissues. Conventionally averaged field variables of continuum mechanics are used to describe the overall global effects which result from the myriad of small scale molecular interactions. An attempt is made to establish cause and effect relationships from correct dynamical laws of motion rather than by what may have been unnecessary invocation of metabolic or life processes. Several topics are discussed where there are strong analogies droplets and cells including: encapsulated droplets/cell membranes; droplet shape/cell shape; adhesion and spread of a droplet/cell motility and adhesion; and oams and multiphase flows/cell aggregates and tissues. Evidence is presented to show that certain concepts of continuum theory such as suface tension, surface free energy, contact angle, bending moments, etc. are relevant and applicable to the study of cell biology.

  4. Virtual Transgenics: Using a Molecular Biology Simulation to Impact Student Academic Achievement and Attitudes

    NASA Astrophysics Data System (ADS)

    Shegog, Ross; Lazarus, Melanie M.; Murray, Nancy G.; Diamond, Pamela M.; Sessions, Nathalie; Zsigmond, Eva

    2012-10-01

    The transgenic mouse model is useful for studying the causes and potential cures for human genetic diseases. Exposing high school biology students to laboratory experience in developing transgenic animal models is logistically prohibitive. Computer-based simulation, however, offers this potential in addition to advantages of fidelity and reach. This study describes and evaluates a computer-based simulation to train advanced placement high school science students in laboratory protocols, a transgenic mouse model was produced. A simulation module on preparing a gene construct in the molecular biology lab was evaluated using a randomized clinical control design with advanced placement high school biology students in Mercedes, Texas ( n = 44). Pre-post tests assessed procedural and declarative knowledge, time on task, attitudes toward computers for learning and towards science careers. Students who used the simulation increased their procedural and declarative knowledge regarding molecular biology compared to those in the control condition (both p < 0.005). Significant increases continued to occur with additional use of the simulation ( p < 0.001). Students in the treatment group became more positive toward using computers for learning ( p < 0.001). The simulation did not significantly affect attitudes toward science in general. Computer simulation of complex transgenic protocols have potential to provide a "virtual" laboratory experience as an adjunct to conventional educational approaches.

  5. A novel CPU/GPU simulation environment for large-scale biologically realistic neural modeling

    PubMed Central

    Hoang, Roger V.; Tanna, Devyani; Jayet Bray, Laurence C.; Dascalu, Sergiu M.; Harris, Frederick C.

    2013-01-01

    Computational Neuroscience is an emerging field that provides unique opportunities to study complex brain structures through realistic neural simulations. However, as biological details are added to models, the execution time for the simulation becomes longer. Graphics Processing Units (GPUs) are now being utilized to accelerate simulations due to their ability to perform computations in parallel. As such, they have shown significant improvement in execution time compared to Central Processing Units (CPUs). Most neural simulators utilize either multiple CPUs or a single GPU for better performance, but still show limitations in execution time when biological details are not sacrificed. Therefore, we present a novel CPU/GPU simulation environment for large-scale biological networks, the NeoCortical Simulator version 6 (NCS6). NCS6 is a free, open-source, parallelizable, and scalable simulator, designed to run on clusters of multiple machines, potentially with high performance computing devices in each of them. It has built-in leaky-integrate-and-fire (LIF) and Izhikevich (IZH) neuron models, but users also have the capability to design their own plug-in interface for different neuron types as desired. NCS6 is currently able to simulate one million cells and 100 million synapses in quasi real time by distributing data across eight machines with each having two video cards. PMID:24106475

  6. Experimental Simulations for Elimination of Biological and/or Chemical Agents

    NASA Astrophysics Data System (ADS)

    Hong, Yong C.; Kim, Jeong H.; Uhm, Han S.

    2003-10-01

    The threat of biological and/or chemical agents in a domestic terrorist attack and in military conflict is increasing worldwide. The 2oo1 anthrax terror throughout the USA, 1995 sarin nerve gas attack on Tokyo subway, and the like are evident for this threat. Elimination and decontamination of biological and/or chemical agents are needed for such an attack. Experimental simulation for elimination of biological and/or chemical agents using an atmospheric-pressure microwave plasma torch is carried out. The elimination of biological and/or chemical agents through the vitrification or burnout of sewage sludge powders and the decomposition of toluene gas as a chemical agent stimulant is presented. A detailed characterization for the elimination of the simulant chemicals using Fourier Transform Infrared (FT-IR) and Gas Chromatography (GC) is also presented.

  7. High performance computing in biology: multimillion atom simulations of nanoscale systems.

    PubMed

    Sanbonmatsu, K Y; Tung, C-S

    2007-03-01

    Computational methods have been used in biology for sequence analysis (bioinformatics), all-atom simulation (molecular dynamics and quantum calculations), and more recently for modeling biological networks (systems biology). Of these three techniques, all-atom simulation is currently the most computationally demanding, in terms of compute load, communication speed, and memory load. Breakthroughs in electrostatic force calculation and dynamic load balancing have enabled molecular dynamics simulations of large biomolecular complexes. Here, we report simulation results for the ribosome, using approximately 2.64 million atoms, the largest all-atom biomolecular simulation published to date. Several other nano-scale systems with different numbers of atoms were studied to measure the performance of the NAMD molecular dynamics simulation program on the Los Alamos National Laboratory Q Machine. We demonstrate that multimillion atom systems represent a 'sweet spot' for the NAMD code on large supercomputers. NAMD displays an unprecedented 85% parallel scaling efficiency for the ribosome system on 1024 CPUs. We also review recent targeted molecular dynamics simulations of the ribosome that prove useful for studying conformational changes of this large biomolecular complex in atomic detail. PMID:17187988

  8. CHEMICAL AND BIOLOGICAL CHARACTERIZATION OF PRODUCTS OF INCOMPLETE COMBUSTION FROM THE SIMULATED FIELD BURNING OF AGRICULTURAL PLASTIC

    EPA Science Inventory

    The article describes chemical and biological analyses performed to characterize products of incomplete combustion emitted during the simulated open field burning of agricultural plastic. The study highlights the benefits of a combined chemical/biological approach to characteizin...

  9. A Study on Simulation Methods in Academic Success with Reference to Teaching Biology for Education Students

    ERIC Educational Resources Information Center

    Sasikala, P.; Tanyong, Siriwan

    2016-01-01

    The main objective of this study is to determine the utility of simulation methods in biology teaching for nursing students and academic success. 100 students (50 control, 50 experimental) who studied at Srinivasa Teacher Training School, Kalikiri, Recognised by Sri Venkateswara University, Faculty of Education, Tirupati, AP, India, 2014-215…

  10. Virtual Transgenics: Using a Molecular Biology Simulation to Impact Student Academic Achievement and Attitudes

    ERIC Educational Resources Information Center

    Shegog, Ross; Lazarus, Melanie M.; Murray, Nancy G.; Diamond, Pamela M.; Sessions, Nathalie; Zsigmond, Eva

    2012-01-01

    The transgenic mouse model is useful for studying the causes and potential cures for human genetic diseases. Exposing high school biology students to laboratory experience in developing transgenic animal models is logistically prohibitive. Computer-based simulation, however, offers this potential in addition to advantages of fidelity and reach.…

  11. Simulation and Experiment of Extinction or Adaptation of Biological Species after Temperature Changes

    NASA Astrophysics Data System (ADS)

    Stauffer, D.; Arndt, H.

    Can unicellular organisms survive a drastic temperature change, and adapt to it after many generations? In simulations of the Penna model of biological aging, both extinction and adaptation were found for asexual and sexual reproduction as well as for parasex. These model investigations are the basis for the design of evolution experiments with heterotrophic flagellates.

  12. Using a Computer Simulation To Teach Science Process Skills to College Biology and Elementary Education Majors.

    ERIC Educational Resources Information Center

    Lee, Aimee T.; Hairston, Rosalina V.; Thames, Rachel; Lawrence, Tonya; Herron, Sherry S.

    2002-01-01

    Describes the Lateblight computer simulation implemented in the general biology laboratory and science methods course for elementary teachers to reinforce the processes of science and allow students to engage, explore, explain, elaborate, and evaluate the methods of building concepts in science. (Author/KHR)

  13. StochPy: A Comprehensive, User-Friendly Tool for Simulating Stochastic Biological Processes

    PubMed Central

    Maarleveld, Timo R.; Olivier, Brett G.; Bruggeman, Frank J.

    2013-01-01

    Single-cell and single-molecule measurements indicate the importance of stochastic phenomena in cell biology. Stochasticity creates spontaneous differences in the copy numbers of key macromolecules and the timing of reaction events between genetically-identical cells. Mathematical models are indispensable for the study of phenotypic stochasticity in cellular decision-making and cell survival. There is a demand for versatile, stochastic modeling environments with extensive, preprogrammed statistics functions and plotting capabilities that hide the mathematics from the novice users and offers low-level programming access to the experienced user. Here we present StochPy (Stochastic modeling in Python), which is a flexible software tool for stochastic simulation in cell biology. It provides various stochastic simulation algorithms, SBML support, analyses of the probability distributions of molecule copy numbers and event waiting times, analyses of stochastic time series, and a range of additional statistical functions and plotting facilities for stochastic simulations. We illustrate the functionality of StochPy with stochastic models of gene expression, cell division, and single-molecule enzyme kinetics. StochPy has been successfully tested against the SBML stochastic test suite, passing all tests. StochPy is a comprehensive software package for stochastic simulation of the molecular control networks of living cells. It allows novice and experienced users to study stochastic phenomena in cell biology. The integration with other Python software makes StochPy both a user-friendly and easily extendible simulation tool. PMID:24260203

  14. Reduction of overestimation in interval arithmetic simulation of biological wastewater treatment processes

    NASA Astrophysics Data System (ADS)

    Rauh, Andreas; Kletting, Marco; Aschemann, Harald; Hofer, Eberhard P.

    2007-02-01

    A novel interval arithmetic simulation approach is introduced in order to evaluate the performance of biological wastewater treatment processes. Such processes are typically modeled as dynamical systems where the reaction kinetics appears as additive nonlinearity in state. In the calculation of guaranteed bounds of state variables uncertain parameters and uncertain initial conditions are considered. The recursive evaluation of such systems of nonlinear state equations yields overestimation of the state variables that is accumulating over the simulation time. To cope with this wrapping effect, innovative splitting and merging criteria based on a recursive uncertain linear transformation of the state variables are discussed. Additionally, re-approximation strategies for regions in the state space calculated by interval arithmetic techniques using disjoint subintervals improve the simulation quality significantly if these regions are described by several overlapping subintervals. This simulation approach is used to find a practical compromise between computational effort and simulation quality. It is pointed out how these splitting and merging algorithms can be combined with other methods that aim at the reduction of overestimation by applying consistency techniques. Simulation results are presented for a simplified reduced-order model of the reduction of organic matter in the activated sludge process of biological wastewater treatment.

  15. Simulation and optimization of a coking wastewater biological treatment process by activated sludge models (ASM).

    PubMed

    Wu, Xiaohui; Yang, Yang; Wu, Gaoming; Mao, Juan; Zhou, Tao

    2016-01-01

    Applications of activated sludge models (ASM) in simulating industrial biological wastewater treatment plants (WWTPs) are still difficult due to refractory and complex components in influents as well as diversity in activated sludges. In this study, an ASM3 modeling study was conducted to simulate and optimize a practical coking wastewater treatment plant (CWTP). First, respirometric characterizations of the coking wastewater and CWTP biomasses were conducted to determine the specific kinetic and stoichiometric model parameters for the consecutive aeration-anoxic-aeration (O-A/O) biological process. All ASM3 parameters have been further estimated and calibrated, through cross validation by the model dynamic simulation procedure. Consequently, an ASM3 model was successfully established to accurately simulate the CWTP performances in removing COD and NH4-N. An optimized CWTP operation condition could be proposed reducing the operation cost from 6.2 to 5.5 €/m(3) wastewater. This study is expected to provide a useful reference for mathematic simulations of practical industrial WWTPs. PMID:26439861

  16. Mechanical biological treatment of organic fraction of MSW affected dissolved organic matter evolution in simulated landfill.

    PubMed

    Salati, Silvia; Scaglia, Barbara; di Gregorio, Alessandra; Carrera, Alberto; Adani, Fabrizio

    2013-08-01

    The aim of this paper was to study the evolution of DOM during 1 year of observation in simulated landfill, of aerobically treated vs. untreated organic fraction of MSW. Results obtained indicated that aerobic treatment of organic fraction of MSW permitted getting good biological stability so that, successive incubation under anaerobic condition in landfill allowed biological process to continue getting a strong reduction of soluble organic matter (DOM) that showed, also, an aromatic character. Incubation of untreated waste gave similar trend, but in this case DOM decreasing was only apparent as inhibition of biological process in landfill did not allow replacing degraded/leached DOM with new material coming from hydrolysis of fresh OM. PMID:23743423

  17. Smectites versus palagonites in Mars soil: Evidence from simulations of Viking biology labeled release experiments

    NASA Technical Reports Server (NTRS)

    Banin, A.; Margulies, L.

    1983-01-01

    The results of an experimental comparison between palagonites and a smectite (montmorillonite) in the simulation of the Viking Biology Labeled Release (LR) experiment and conclusions regarding their suitability as MarSAMs are reproved. It was found that palagonites do not cause formate decomposition and C-14 release in their natural form or after acidification and thus cannot be a completely satisfactory analog to the Mars soil studied by Viking.

  18. Stability and biological activity of wild blueberry (Vaccinium angustifolium) polyphenols during simulated in vitro gastrointestinal digestion.

    PubMed

    Correa-Betanzo, J; Allen-Vercoe, E; McDonald, J; Schroeter, K; Corredig, M; Paliyath, G

    2014-12-15

    Wild blueberries are rich in polyphenols and have several potential health benefits. Understanding the factors that affect the bioaccessibility and bioavailability of polyphenols is important for evaluating their biological significance and efficacy as functional food ingredients. Since the bioavailability of polyphenols such as anthocyanins is generally low, it has been proposed that metabolites resulting during colonic fermentation may be the components that exert health benefits. In this study, an in vitro gastrointestinal model comprising sequential chemostat fermentation steps that simulate digestive conditions in the stomach, small intestine and colon was used to investigate the breakdown of blueberry polyphenols. The catabolic products were isolated and biological effects tested using a normal human colonic epithelial cell line (CRL 1790) and a human colorectal cancer cell line (HT 29). The results showed a high stability of total polyphenols and anthocyanins during simulated gastric digestion step with approximately 93% and 99% of recovery, respectively. Intestinal digestion decreased polyphenol- and anthocyanin- contents by 49% and 15%, respectively, by comparison to the non-digested samples. During chemostat fermentation that simulates colonic digestion, the complex polyphenol mixture was degraded to a limited number of phenolic compounds such as syringic, cinnamic, caffeic, and protocatechuic acids. Only acetylated anthocyanins were detected in low amounts after chemostat fermentation. The catabolites showed lowered antioxidant activity and cell growth inhibition potential. Results suggest that colonic fermentation may alter the biological activity of blueberry polyphenols. PMID:25038707

  19. Simulation of VOC emissions from treatment of an industrial wastewater in a biological treatment system

    SciTech Connect

    Agarwal, R.K.; Larson, M.A.

    1995-12-31

    At an Air Products` chemical plant, wastewater is treated biologically prior to its discharge to a nearby river. The wastewater treatment system consists of a large aeration basin with gravity clarification for solids-liquid separation. The aeration basin utilizes floating surface aerators for providing oxygen and mixing energy and treats an average of 1.2 MGD of wastewater flow. The biological system operates at a 4 day HRT and F/M (TOC basis) of 0.06 and consistently produces a final effluent low in BOD and TSS. A number of pertinent organic compounds such as acetaldehyde, methanol, methyl acetate and vinyl acetate are present in the waste feed to the bio-system. EPA modeling data for a completely mixed biological system suggests that a large fraction of the organic compounds in the feed may be air stripping causing high reportable SARA emission numbers. It is believed that EPA model overstates the VOC emissions to air from a well operated biological system. This project was initiated to simulate the biological wastewater treatment system and to determine relative emission of the four named compounds to air.

  20. Computational simulation of a new system modelling ions electromigration through biological membranes

    PubMed Central

    2013-01-01

    Background The interest in cell membrane has grown drastically for their important role as controllers of biological functions in health and illness. In fact most important physiological processes are intimately related to the transport ability of the membrane, such as cell adhesion, cell signaling and immune defense. Furthermore, ion migration is connected with life-threatening pathologies such as metastases and atherosclerosis. Consequently, a large amount of research is consecrated to this topic. To better understand cell membranes, more accurate models of ionic flux are required and also their computational simulations. Results This paper is presenting the numerical simulation of a more general system modelling ion migration through biological membranes. The model includes both the effects of biochemical reaction between ions and fixed charges. The model is a nonlinear coupled system. In the first we describe the mathematical model. To realize the numerical simulation of our model, we proceed by a finite element discretisation and then by choosing an appropriate resolution algorithm to the nonlinearities. Conclusions We give numerical simulations obtained for different popular models of enzymatic reaction which were compared to those obtained in literature on systems of ordinary differential equations. The results obtained show a complete agreement between the two modellings. Furthermore, various numerical experiments are presented to confirm the accuracy, efficiency and stability of the proposed method. In particular, we show that the scheme is unconditionally stable and second-order accurate in space. PMID:24010551

  1. Methods for improving simulations of biological systems: systemic computation and fractal proteins

    PubMed Central

    Bentley, Peter J.

    2009-01-01

    Modelling and simulation are becoming essential for new fields such as synthetic biology. Perhaps the most important aspect of modelling is to follow a clear design methodology that will help to highlight unwanted deficiencies. The use of tools designed to aid the modelling process can be of benefit in many situations. In this paper, the modelling approach called systemic computation (SC) is introduced. SC is an interaction-based language, which enables individual-based expression and modelling of biological systems, and the interactions between them. SC permits a precise description of a hypothetical mechanism to be written using an intuitive graph-based or a calculus-based notation. The same description can then be directly run as a simulation, merging the hypothetical mechanism and the simulation into the same entity. However, even when using well-designed modelling tools to produce good models, the best model is not always the most accurate one. Frequently, computational constraints or lack of data make it infeasible to model an aspect of biology. Simplification may provide one way forward, but with inevitable consequences of decreased accuracy. Instead of attempting to replace an element with a simpler approximation, it is sometimes possible to substitute the element with a different but functionally similar component. In the second part of this paper, this modelling approach is described and its advantages are summarized using an exemplar: the fractal protein model. Finally, the paper ends with a discussion of good biological modelling practice by presenting lessons learned from the use of SC and the fractal protein model. PMID:19324681

  2. Finite element simulation for the mechanical characterization of soft biological materials by atomic force microscopy.

    PubMed

    Valero, C; Navarro, B; Navajas, D; García-Aznar, J M

    2016-09-01

    The characterization of the mechanical properties of soft materials has been traditionally performed through uniaxial tensile tests. Nevertheless, this method cannot be applied to certain extremely soft materials, such as biological tissues or cells that cannot be properly subjected to these tests. Alternative non-destructive tests have been designed in recent years to determine the mechanical properties of soft biological tissues. One of these techniques is based on the use of atomic force microscopy (AFM) to perform nanoindentation tests. In this work, we investigated the mechanical response of soft biological materials to nanoindentation with spherical indenters using finite element simulations. We studied the responses of three different material constitutive laws (elastic, isotropic hyperelastic and anisotropic hyperelastic) under the same process and analyzed the differences thereof. Whereas linear elastic and isotropic hyperelastic materials can be studied using an axisymmetric simplification, anisotropic hyperelastic materials require three-dimensional analyses. Moreover, we established the limiting sample size required to determine the mechanical properties of soft materials while avoiding boundary effects. Finally, we compared the results obtained by simulation with an estimate obtained from Hertz theory. Hertz theory does not distinguish between the different material constitutive laws, and thus, we proposed corrections to improve the quantitative measurement of specific material properties by nanoindentation experiments. PMID:27214690

  3. A framework for stochastic simulations and visualization of biological electron-transfer dynamics

    NASA Astrophysics Data System (ADS)

    Nakano, C. Masato; Byun, Hye Suk; Ma, Heng; Wei, Tao; El-Naggar, Mohamed Y.

    2015-08-01

    Electron transfer (ET) dictates a wide variety of energy-conversion processes in biological systems. Visualizing ET dynamics could provide key insight into understanding and possibly controlling these processes. We present a computational framework named VizBET to visualize biological ET dynamics, using an outer-membrane Mtr-Omc cytochrome complex in Shewanella oneidensis MR-1 as an example. Starting from X-ray crystal structures of the constituent cytochromes, molecular dynamics simulations are combined with homology modeling, protein docking, and binding free energy computations to sample the configuration of the complex as well as the change of the free energy associated with ET. This information, along with quantum-mechanical calculations of the electronic coupling, provides inputs to kinetic Monte Carlo (KMC) simulations of ET dynamics in a network of heme groups within the complex. Visualization of the KMC simulation results has been implemented as a plugin to the Visual Molecular Dynamics (VMD) software. VizBET has been used to reveal the nature of ET dynamics associated with novel nonequilibrium phase transitions in a candidate configuration of the Mtr-Omc complex due to electron-electron interactions.

  4. BioFVM: an efficient, parallelized diffusive transport solver for 3-D biological simulations

    PubMed Central

    Ghaffarizadeh, Ahmadreza; Friedman, Samuel H.; Macklin, Paul

    2016-01-01

    Motivation: Computational models of multicellular systems require solving systems of PDEs for release, uptake, decay and diffusion of multiple substrates in 3D, particularly when incorporating the impact of drugs, growth substrates and signaling factors on cell receptors and subcellular systems biology. Results: We introduce BioFVM, a diffusive transport solver tailored to biological problems. BioFVM can simulate release and uptake of many substrates by cell and bulk sources, diffusion and decay in large 3D domains. It has been parallelized with OpenMP, allowing efficient simulations on desktop workstations or single supercomputer nodes. The code is stable even for large time steps, with linear computational cost scalings. Solutions are first-order accurate in time and second-order accurate in space. The code can be run by itself or as part of a larger simulator. Availability and implementation: BioFVM is written in C ++ with parallelization in OpenMP. It is maintained and available for download at http://BioFVM.MathCancer.org and http://BioFVM.sf.net under the Apache License (v2.0). Contact: paul.macklin@usc.edu. Supplementary information: Supplementary data are available at Bioinformatics online. PMID:26656933

  5. Optical simulation of laser beam phase-shaping focusing optimization in biological tissues

    NASA Astrophysics Data System (ADS)

    Gomes, Ricardo; Vieira, Pedro; Coelho, João. M. P.

    2013-11-01

    In this paper we report the development of an optical simulator that can be used in the development of methodologies for compensate/decrease the light scattering effect of most biological tissues through phase-shaping methods. In fact, scattering has long been a major limitation for the medical applications of lasers where in-depth tissues concerns due to the turbid nature of most biological media in the human body. In developing the simulator, two different approaches were followed: one using multiple identical beams directed to the same target area and the other using a phase-shaped beam. In the multiple identical beams approach (used mainly to illustrate the limiting effect of scattering on the beam's propagation) there was no improvement in the beam focus at 1 mm compared to a single beam layout but, in phase-shaped beam approach, a 8x improvement on the radius of the beam at the same depth was achieved. The models were created using the optical design software Zemax and numerical algorithms created in Matlab programming language to shape the beam wavefront. A dedicated toolbox allowed communication between both programs. The use of the two software's proves to be a simple and powerful solution combining the best of the two and allowing a significant potential for adapting the simulations to new systems and thus allow to assess their response and define critical engineering parameters prior to laboratorial implementation.

  6. 3D printing method for freeform fabrication of optical phantoms simulating heterogeneous biological tissue

    NASA Astrophysics Data System (ADS)

    Wang, Minjie; Shen, Shuwei; Yang, Jie; Dong, Erbao; Xu, Ronald

    2014-03-01

    The performance of biomedical optical imaging devices heavily relies on appropriate calibration. However, many of existing calibration phantoms for biomedical optical devices are based on homogenous materials without considering the multi-layer heterogeneous structures observed in biological tissue. Using such a phantom for optical calibration may result in measurement bias. To overcome this problem, we propose a 3D printing method for freeform fabrication of tissue simulating phantoms with multilayer heterogeneous structure. The phantom simulates not only the morphologic characteristics of biological tissue but also absorption and scattering properties. The printing system is based on a 3D motion platform with coordinated control of the DC motors. A special jet nozzle is designed to mix base, scattering, and absorption materials at different ratios. 3D tissue structures are fabricated through layer-by-layer printing with selective deposition of phantom materials of different ingredients. Different mixed ratios of base, scattering and absorption materials have been tested in order to optimize the printing outcome. A spectrometer and a tissue spectrophotometer are used for characterizing phantom absorption and scattering properties. The goal of this project is to fabricate skin tissue simulating phantoms as a traceable standard for the calibration of biomedical optical spectral devices.

  7. Simulating photoacoustic waves produced by individual biological particles with spheroidal wave functions

    PubMed Central

    Li, Yong; Fang, Hui; Min, Changjun; Yuan, Xiaocong

    2015-01-01

    Under the usual approximation of treating a biological particle as a spheroidal droplet, we consider the analysis of its size and shape with the high frequency photoacoustics and develop a numerical method which can simulate its characteristic photoacoustic waves. This numerical method is based on the calculation of spheroidal wave functions, and when comparing to the finite element model (FEM) calculation, can reveal more physical information and can provide results independently at each spatial points. As the demonstration, red blood cells (RBCs) and MCF7 cell nuclei are studied, and their photoacoustic responses including field distribution, spectral amplitude, and pulse forming are calculated. We expect that integrating this numerical method with the high frequency photoacoustic measurement will form a new modality being extra to the light scattering method, for fast assessing the morphology of a biological particle. PMID:26442830

  8. Standoff lidar simulation for biological warfare agent detection, tracking, and classification

    NASA Astrophysics Data System (ADS)

    Jönsson, Erika; Steinvall, Ove; Gustafsson, Ove; Kullander, Fredrik; Jonsson, Per

    2010-04-01

    Lidar has been identified as a promising sensor for remote detection of biological warfare agents (BWA). Elastic IR lidar can be used for cloud detection at long ranges and UV laser induced fluorescence can be used for discrimination of BWA against naturally occurring aerosols. This paper will describe a simulation tool which enables the simulation of lidar for detection, tracking and classification of aerosol clouds. The cloud model was available from another project and has been integrated into the model. It takes into account the type of aerosol, type of release (plume or puff), amounts of BWA, winds, height above the ground and terrain roughness. The model input includes laser and receiver parameters for both the IR and UV channels as well as the optical parameters of the background, cloud and atmosphere. The wind and cloud conditions and terrain roughness are specified for the cloud simulation. The search area including the angular sampling resolution together with the IR laser pulse repetition frequency defines the search conditions. After cloud detection in the elastic mode, the cloud can be tracked using appropriate algorithms. In the tracking mode the classification using fluorescence spectral emission is simulated and tested using correlation against known spectra. Other methods for classification based on elastic backscatter are also discussed as well as the determination of particle concentration. The simulation estimates and displays the lidar response, cloud concentration as well as the goodness of fit for the classification using fluorescence.

  9. Simulation of Viking biology experiments suggests smectites not palagonites, as martian soil analogues

    NASA Technical Reports Server (NTRS)

    Banin, A.; Margulies, L.

    1983-01-01

    An experimental comparison of palagonites and a smectite (montmorillonite) was performed in a simulation of the Viking Biology Labelled Release (LR) experiment in order to judge which mineral is a better Mars soil analog material (MarSAM). Samples of palagonite were obtained from cold weathering environments and volcanic soil, and the smectite was extracted from Wyoming Bentonite and converted to H or Fe types. Decomposition reaction kinetics were examined in the LR simulation, which on the Lander involved interaction of the martian soil with organic compounds. Reflectance spectroscopy indicated that smectites bearing Fe(III) in well-crystallized sites are not good MarSAMS. The palagonites did not cause the formate decomposition and C-14 emission detected in the LR, indicating that palagonites are also not good MarSAMS. Smectites, however, may be responsible for ion exchange, molecular adsorption, and catalysis in martian soil.

  10. Biological Membranes in Extreme Conditions: Simulations of Anionic Archaeal Tetraether Lipid Membranes

    PubMed Central

    Pineda De Castro, Luis Felipe; Dopson, Mark

    2016-01-01

    In contrast to the majority of organisms that have cells bound by di-ester phospholipids, archaeal membranes consist of di- and tetraether phospholipids. Originating from organisms that withstand harsh conditions (e.g., low pH and a wide range of temperatures) such membranes have physical properties that make them attractive materials for biological research and biotechnological applications. We developed force-field parameters based on the widely used Generalized Amber Force Field (GAFF) to enable the study of anionic tetraether membranes of the model archaean Sulfolobus acidocaldarius by computer simulations. The simulations reveal that the physical properties of these unique membranes depend on the number of cyclopentane rings included in each lipid unit, and on the size of cations that are used to ensure charge neutrality. This suggests that the biophysical properties of Sulfolobus acidocaldarius cells depend not only on the compositions of their membranes but also on the media in which they grow. PMID:27167213

  11. Molecular dynamics simulations of biological membranes and membrane proteins using enhanced conformational sampling algorithms.

    PubMed

    Mori, Takaharu; Miyashita, Naoyuki; Im, Wonpil; Feig, Michael; Sugita, Yuji

    2016-07-01

    This paper reviews various enhanced conformational sampling methods and explicit/implicit solvent/membrane models, as well as their recent applications to the exploration of the structure and dynamics of membranes and membrane proteins. Molecular dynamics simulations have become an essential tool to investigate biological problems, and their success relies on proper molecular models together with efficient conformational sampling methods. The implicit representation of solvent/membrane environments is reasonable approximation to the explicit all-atom models, considering the balance between computational cost and simulation accuracy. Implicit models can be easily combined with replica-exchange molecular dynamics methods to explore a wider conformational space of a protein. Other molecular models and enhanced conformational sampling methods are also briefly discussed. As application examples, we introduce recent simulation studies of glycophorin A, phospholamban, amyloid precursor protein, and mixed lipid bilayers and discuss the accuracy and efficiency of each simulation model and method. This article is part of a Special Issue entitled: Membrane Proteins edited by J.C. Gumbart and Sergei Noskov. PMID:26766517

  12. Effects of simulated microgravity by RCCS on the biological features of Candida albicans.

    PubMed

    Jiang, Wenjun; Xu, Bingxin; Yi, Yong; Huang, Yuling; Li, Xiao-Ou; Jiang, Fuquan; Zhou, Jinlian; Zhang, Jianzhong; Cui, Yan

    2014-01-01

    During the spaceflight, a wide variety of microorganisms may be carried to the outer space by astronauts and aviation component. The yeast Candida albicans is an important opportunistic pathogen responsible for a variety of cutaneous and systemic human infections in human body, and the yeast cell itself could be affected by various stressful environmental factors including the weightless environment. We evaluated the effects of simulated microgravity on biological features of Candida albicans using the rotary cell culture system (RCCS). The growth curves of Candida albicans cultured in RCCS were recorded by spectrophotometer, the morphogenic switches were observed by optical microscope, and the viability of cells exposed to the various concentrations of fluconazole solution was assayed by flow cytometry at 7th, 14th and 21st day of experiment. The results showed that Candida albicans SC5314 under modeled microgravity were manifested as the growth curves leftward-shifted, lag phase shortened, along with logarithmic phase and stationary phase forwarded (P < 0.05). The simulated microgravity increased the growth rate and mycelia formation of Candida albicans. A statistically significant decrease in viability was detected in cells cultured for 7 d, 14 d and 21 d in group of simulated microgravity compared with the control group (P < 0.05). The increase of exposure time to simulate microgravity resulted in the decrease of viability of cells accordingly in same drug concentration compared with the control group. The study demonstrated that the three weeks' simulated microgravity in RCCS had a noticeable affect on the growth status of mycelia and spores and the morphogenic switches of Candida albicans, meanwhile, the yeast cells under simulated microgravity showed an increased antifungal susceptibility to fluconazole. PMID:25120754

  13. Particle-based model to simulate the micromechanics of biological cells

    NASA Astrophysics Data System (ADS)

    van Liedekerke, P.; Tijskens, E.; Ramon, H.; Ghysels, P.; Samaey, G.; Roose, D.

    2010-06-01

    This paper is concerned with addressing how biological cells react to mechanical impulse. We propose a particle based model to numerically study the mechanical response of these cells with subcellular detail. The model focuses on a plant cell in which two important features are present: (1) the cell’s interior liquidlike phase inducing hydrodynamic phenomena, and (2) the cell wall, a viscoelastic solid membrane that encloses the protoplast. In this particle modeling framework, the cell fluid is modeled by a standard smoothed particle hydrodynamics (SPH) technique. For the viscoelastic solid phase (cell wall), a discrete element method (DEM) is proposed. The cell wall hydraulic conductivity (permeability) is built in through a constitutive relation in the SPH formulation. Simulations show that the SPH-DEM model is in reasonable agreement with compression experiments on an in vitro cell and with analytical models for the basic dynamical modes of a spherical liquid filled shell. We have performed simulations to explore more complex situations such as relaxation and impact, thereby considering two cell types: a stiff plant type and a soft animal-like type. Their particular behavior (force transmission) as a function of protoplasm and cell wall viscosity is discussed. We also show that the mechanics during and after cell failure can be modeled adequately. This methodology has large flexibility and opens possibilities to quantify problems dealing with the response of biological cells to mechanical impulses, e.g., impact, and the prediction of damage on a (sub)cellular scale.

  14. A simulation method for the study of laser transillumination of biological tissues.

    PubMed

    Maarek, J M; Jarry, G; de Cosnac, B; Lansiart, A; Bui-Mong-Hung

    1984-01-01

    The Monte-Carlo method is employed to simulate the illumination of a blood slab by a continuous laser. It is assumed that the geometry of the medium is bidimensional and that scattering or absorption takes place only when a photon strikes a red blood cell. The parameters involved in the calculations concern the photons free path lengths between two collisions, the scattering angles and the absorption probability at collision. These parameters are assessed according to experimental or literature data. Fortran programs allow the computation of diffuse and collimated transmittances (Td and Tc, respectively), of transmittance measured with an optic fiber Tf and of reflectance R. The variations of Tc and Tf with blood thickness are in accordance with established laws. Moreover, measured and computed reflectances change with hematocrit ratio in a similar way. This work demonstrates that the Monte-Carlo method is a simple reliable tool which can be used to provide a realistic model of laser penetration in complex biological structures. Moreover, this method will permit investigations in laser tomo-spectrometry by providing a useful simulation of the interaction of ultrashort light pulses with biological media. PMID:6517406

  15. Response of an invasive liana to simulated herbivory: implications for its biological control

    NASA Astrophysics Data System (ADS)

    Raghu, S.; Dhileepan, K.; Treviño, M.

    2006-05-01

    Pre-release evaluation of the efficacy of biological control agents is often not possible in the case of many invasive species targeted for biocontrol. In such circumstances simulating herbivory could yield significant insights into plant response to damage, thereby improving the efficiency of agent prioritisation, increasing the chances of regulating the performance of invasive plants through herbivory and minimising potential risks posed by release of multiple herbivores. We adopted this approach to understand the weaknesses herbivores could exploit, to manage the invasive liana, Macfadyena unguis-cati. We simulated herbivory by damaging the leaves, stem, root and tuber of the plant, in isolation and in combination. We also applied these treatments at multiple frequencies. Plant response in terms of biomass allocation showed that at least two severe defoliation treatments were required to diminish this liana's climbing habit and reduce its allocation to belowground tuber reserves. Belowground damage appears to have negligible effect on the plant's biomass production and tuber damage appears to trigger a compensatory response. Plant response to combinations of different types of damage did not differ significantly to that from leaf damage. This suggests that specialist herbivores in the leaf-feeding guild capable of removing over 50% of the leaf tissue may be desirable in the biological control of this invasive species.

  16. Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer

    SciTech Connect

    Schulz, Roland; Lindner, Benjamin; Petridis, Loukas; Smith, Jeremy C

    2009-01-01

    A strategy is described for a fast all-atom molecular dynamics simulation of multimillion-atom biological systems on massively parallel supercomputers. The strategy is developed using benchmark systems of particular interest to bioenergy research, comprising models of cellulose and lignocellulosic biomass in an aqueous solution. The approach involves using the reaction field (RF) method for the computation of long-range electrostatic interactions, which permits efficient scaling on many thousands of cores. Although the range of applicability of the RF method for biomolecular systems remains to be demonstrated, for the benchmark systems the use of the RF produces molecular dipole moments, Kirkwood G factors, other structural properties, and mean-square fluctuations in excellent agreement with those obtained with the commonly used Particle Mesh Ewald method. With RF, three million- and five million atom biological systems scale well up to 30k cores, producing 30 ns/day. Atomistic simulations of very large systems for time scales approaching the microsecond would, therefore, appear now to be within reach.

  17. Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer.

    PubMed

    Schulz, Roland; Lindner, Benjamin; Petridis, Loukas; Smith, Jeremy C

    2009-10-13

    A strategy is described for a fast all-atom molecular dynamics simulation of multimillion-atom biological systems on massively parallel supercomputers. The strategy is developed using benchmark systems of particular interest to bioenergy research, comprising models of cellulose and lignocellulosic biomass in an aqueous solution. The approach involves using the reaction field (RF) method for the computation of long-range electrostatic interactions, which permits efficient scaling on many thousands of cores. Although the range of applicability of the RF method for biomolecular systems remains to be demonstrated, for the benchmark systems the use of the RF produces molecular dipole moments, Kirkwood G factors, other structural properties, and mean-square fluctuations in excellent agreement with those obtained with the commonly used Particle Mesh Ewald method. With RF, three million- and five million-atom biological systems scale well up to ∼30k cores, producing ∼30 ns/day. Atomistic simulations of very large systems for time scales approaching the microsecond would, therefore, appear now to be within reach. PMID:26631792

  18. Simulation of a Congress at the Chair of Biology II in Bioengineering

    NASA Astrophysics Data System (ADS)

    Naranjo, A. V.; Reznichenco, V.; López, N.; Hernández, R.; Bajinay, S.

    2007-11-01

    This work has been developed in the Chair of Biology II, the curricular contents of which correspond to Human Anatomy. This subject is taught in the second semester of the second year of studies in Bioengineering. Our main objective is that the students attending the course may integrate the syllabus contents of Anatomy with those of other subjects in the career. Ever since 1998 we have organized a congress named Congreso Intracátedra de Biología II (Intra Chair Congress on Biology II). This is the last assignment in the semester and is compulsory for regular students of the subject. It consists in simulating a scientific congress with international characteristics. The guidelines for the congress are made known to the students at the beginning of the semester. In groups of up to three members, the students must undertake a work that relates aspects of Anatomy with Bioengineering. Students are expected to investigate on diagnostic and/or therapeutic technology in order to write a paper that must be accepted in advance of the event. The presentation of the work must be made through PowerPoint. The originality of the research work done and the wide range of topics selected are surprising. Problems are tackled from the standpoints both of the various medical fields and of bioengineering despite the fact that they are just students of the second year in Bioengineering.

  19. A Computational Systems Biology Software Platform for Multiscale Modeling and Simulation: Integrating Whole-Body Physiology, Disease Biology, and Molecular Reaction Networks

    PubMed Central

    Eissing, Thomas; Kuepfer, Lars; Becker, Corina; Block, Michael; Coboeken, Katrin; Gaub, Thomas; Goerlitz, Linus; Jaeger, Juergen; Loosen, Roland; Ludewig, Bernd; Meyer, Michaela; Niederalt, Christoph; Sevestre, Michael; Siegmund, Hans-Ulrich; Solodenko, Juri; Thelen, Kirstin; Telle, Ulrich; Weiss, Wolfgang; Wendl, Thomas; Willmann, Stefan; Lippert, Joerg

    2011-01-01

    Today, in silico studies and trial simulations already complement experimental approaches in pharmaceutical R&D and have become indispensable tools for decision making and communication with regulatory agencies. While biology is multiscale by nature, project work, and software tools usually focus on isolated aspects of drug action, such as pharmacokinetics at the organism scale or pharmacodynamic interaction on the molecular level. We present a modeling and simulation software platform consisting of PK-Sim® and MoBi® capable of building and simulating models that integrate across biological scales. A prototypical multiscale model for the progression of a pancreatic tumor and its response to pharmacotherapy is constructed and virtual patients are treated with a prodrug activated by hepatic metabolization. Tumor growth is driven by signal transduction leading to cell cycle transition and proliferation. Free tumor concentrations of the active metabolite inhibit Raf kinase in the signaling cascade and thereby cell cycle progression. In a virtual clinical study, the individual therapeutic outcome of the chemotherapeutic intervention is simulated for a large population with heterogeneous genomic background. Thereby, the platform allows efficient model building and integration of biological knowledge and prior data from all biological scales. Experimental in vitro model systems can be linked with observations in animal experiments and clinical trials. The interplay between patients, diseases, and drugs and topics with high clinical relevance such as the role of pharmacogenomics, drug–drug, or drug–metabolite interactions can be addressed using this mechanistic, insight driven multiscale modeling approach. PMID:21483730

  20. The Effect of Simulation Games and Worksheets on Learning of Varying Ability Groups in a High School Biology Classroom.

    ERIC Educational Resources Information Center

    Spraggins, Charles C.; Rowsey, Robert E.

    1986-01-01

    Analyzed outcomes of using worksheets or simulation games in a high school biology course. Results (based on data obtained from 83 students) showed that students taught by the simulation game method had comparable achievement gains to students taught using worksheets. Differences related to sex are noted and discussed. (JN)

  1. Numerical simulation of a fully baffled biological reactor: the differential circumferential averaging mixing plane approach.

    PubMed

    Dubey, Hitesh; Das, Sarit Kumar; Panda, Tapobrata

    2006-11-01

    A modified mixing plane approach for steady state simulation of flow field in fully baffled biological reactor is presented and discussed. Without requiring any experimental input, this approach of dividing the vessel into suitable number of connected and disconnected zones; solving steady state equation separately in each zone and then transferring information between them, provides a computationally less intensive alternative for simulating the flow in the whole vessel. Impeller used is the standard Rushton Turbine positioned at mid-height of the reactor and simulations are carried out using standard k-epsilon turbulence model implemented in CFD code FLUENT. Meshing is done using tetrahedral elements such that mesh size gradually increases from the center to the periphery. Most of the previous simulation works present only a few aspects of the flow field with scant importance to the energy balance in the tank and near tip turbulence. In this work, complete model prediction for velocity field and turbulence parameters (near tip and in the bulk region) are validated by comparison with experimental data. As compared to previous simulation works, the results predicted by this "Differential circumferential averaging mixing plane approach" show a better qualitative and quantitative agreement with the published experimental data. A distribution of energy dissipation in various zones of vessel is presented. Also a qualitative picture of flow field and stagnant zones inside the reactor is presented and discussed. Comparison of flow characteristics for different number of baffles shows that for the present dimension of the vessel, five baffles gives maximum enhanced mixing. PMID:16767780

  2. 3-d Brownian dynamics simulations of the smallest units of an active biological material

    NASA Astrophysics Data System (ADS)

    Luettmer-Strathmann, Jutta; Paudyal, Nabina; Adeli Koudehi, Maral

    Motor proteins generate stress in a cytoskeletal network by walking on one strand of the network while being attached to another one. A protein walker in contact with two elements of the network may be considered the smallest unit of an active biological material. In vitro experiments, mathematical modeling and computer simulations have provided important insights into active matter on large and on very small length and time scales. However, it is still difficult to model the effects of local environment and interactions at intermediate scales. Recently, we developed a coarse-grained, three-dimensional model for a motor protein transporting cargo by walking on a substrate. In this work, we simulate a tethered motor protein pulling a substrate with elastic response. As the walker progresses, the retarding force due to the substrate tension increases until contact fails. We present simulation results for the effect of motor-protein activity on the tension in the substrate and the effect of the retarding force on the processivity of the molecular motor.

  3. Discrimination of biological and chemical threat simulants in residue mixtures on multiple substrates.

    PubMed

    Gottfried, Jennifer L

    2011-07-01

    The potential of laser-induced breakdown spectroscopy (LIBS) to discriminate biological and chemical threat simulant residues prepared on multiple substrates and in the presence of interferents has been explored. The simulant samples tested include Bacillus atrophaeus spores, Escherichia coli, MS-2 bacteriophage, α-hemolysin from Staphylococcus aureus, 2-chloroethyl ethyl sulfide, and dimethyl methylphosphonate. The residue samples were prepared on polycarbonate, stainless steel and aluminum foil substrates by Battelle Eastern Science and Technology Center. LIBS spectra were collected by Battelle on a portable LIBS instrument developed by A3 Technologies. This paper presents the chemometric analysis of the LIBS spectra using partial least-squares discriminant analysis (PLS-DA). The performance of PLS-DA models developed based on the full LIBS spectra, and selected emission intensities and ratios have been compared. The full-spectra models generally provided better classification results based on the inclusion of substrate emission features; however, the intensity/ratio models were able to correctly identify more types of simulant residues in the presence of interferents. The fusion of the two types of PLS-DA models resulted in a significant improvement in classification performance for models built using multiple substrates. In addition to identifying the major components of residue mixtures, minor components such as growth media and solvents can be identified with an appropriately designed PLS-DA model. PMID:21331489

  4. Using historical and projected future climate model simulations as drivers of agricultural and biological models (Invited)

    NASA Astrophysics Data System (ADS)

    Stefanova, L. B.

    2013-12-01

    Climate model evaluation is frequently performed as a first step in analyzing climate change simulations. Atmospheric scientists are accustomed to evaluating climate models through the assessment of model climatology and biases, the models' representation of large-scale modes of variability (such as ENSO, PDO, AMO, etc) and the relationship between these modes and local variability (e.g. the connection between ENSO and the wintertime precipitation in the Southeast US). While these provide valuable information about the fidelity of historical and projected climate model simulations from an atmospheric scientist's point of view, the application of climate model data to fields such as agriculture, ecology and biology may require additional analyses focused on the particular application's requirements and sensitivities. Typically, historical climate simulations are used to determine a mapping between the model and observed climate, either through a simple (additive for temperature or multiplicative for precipitation) or a more sophisticated (such as quantile matching) bias correction on a monthly or seasonal time scale. Plants, animals and humans however are not directly affected by monthly or seasonal means. To assess the impact of projected climate change on living organisms and related industries (e.g. agriculture, forestry, conservation, utilities, etc.), derivative measures such as the heating degree-days (HDD), cooling degree-days (CDD), growing degree-days (GDD), accumulated chill hours (ACH), wet season onset (WSO) and duration (WSD), among others, are frequently useful. We will present a comparison of the projected changes in such derivative measures calculated by applying: (a) the traditional temperature/precipitation bias correction described above versus (b) a bias correction based on the mapping between the historical model and observed derivative measures themselves. In addition, we will present and discuss examples of various application-based climate

  5. Object-Oriented NeuroSys: Parallel Programs for Simulating Large Networks of Biologically Accurate Neurons

    SciTech Connect

    Pacheco, P; Miller, P; Kim, J; Leese, T; Zabiyaka, Y

    2003-05-07

    Object-oriented NeuroSys (ooNeuroSys) is a collection of programs for simulating very large networks of biologically accurate neurons on distributed memory parallel computers. It includes two principle programs: ooNeuroSys, a parallel program for solving the large systems of ordinary differential equations arising from the interconnected neurons, and Neurondiz, a parallel program for visualizing the results of ooNeuroSys. Both programs are designed to be run on clusters and use the MPI library to obtain parallelism. ooNeuroSys also includes an easy-to-use Python interface. This interface allows neuroscientists to quickly develop and test complex neuron models. Both ooNeuroSys and Neurondiz have a design that allows for both high performance and relative ease of maintenance.

  6. Parameter discovery in stochastic biological models using simulated annealing and statistical model checking.

    PubMed

    Hussain, Faraz; Jha, Sumit K; Jha, Susmit; Langmead, Christopher J

    2014-01-01

    Stochastic models are increasingly used to study the behaviour of biochemical systems. While the structure of such models is often readily available from first principles, unknown quantitative features of the model are incorporated into the model as parameters. Algorithmic discovery of parameter values from experimentally observed facts remains a challenge for the computational systems biology community. We present a new parameter discovery algorithm that uses simulated annealing, sequential hypothesis testing, and statistical model checking to learn the parameters in a stochastic model. We apply our technique to a model of glucose and insulin metabolism used for in-silico validation of artificial pancreata and demonstrate its effectiveness by developing parallel CUDA-based implementation for parameter synthesis in this model. PMID:24989866

  7. New derivation method and simulation of skin effect in biological tissue.

    PubMed

    Fan, Xiaoli; Zhou, Qianxiang; Liu, Zhongqi; Xie, Fang

    2015-01-01

    Based on the electrical properties of biological tissues, bioimpedance measurement technology can be employed to collect physiologic and pathologic information by measuring changes in human bioimpedance. When an alternating current (AC) is applied as a detection signal to a tissue, the current field distribution, which is affected by skin effect, is related to both the bioimpedance of the tissue and the AC frequency. These relations would possibly reduce the accuracy and reliability of the measurement. In this study, an electromagnetic theory-based method, in which cylindrical conductor were divided into layers, was used to obtain current field distribution models of human limbs. Model simulations were conducted in MATLAB. The skin effect phenomenon and its characteristics in human tissues at different frequencies were observed, thus providing essential data on skin effect, which are useful in the development of bioimpedance measurement technology. PMID:26406033

  8. Numerical simulations of flying and swimming of biological systems with the viscous vortex particle method

    NASA Astrophysics Data System (ADS)

    Eldredge, Jeff

    2005-11-01

    Many biological mechanisms of locomotion involve the interaction of a fluid with a deformable surface undergoing large unsteady motion. Analysis of such problems poses a significant challenge to conventional grid-based computational approaches. Particularly in the moderate Reynolds number regime where many insects and fish function, viscous and inertial processes are both important, and vorticity serves a crucial role. In this work, the viscous vortex particle method is shown to provide an efficient, intuitive simulation approach for investigation of these biological systems. In contrast with a grid-based approach, the method solves the Navier--Stokes equations by tracking computational particles that carry smooth blobs of vorticity and exchange strength with one another to account for viscous diffusion. Thus, computational resources are focused on the physically relevant features of the flow, and there is no need for artificial boundary conditions. Building from previously-developed techniques for the creation of vorticity to enforce no-throughflow and no-slip conditions, the present method is extended to problems of coupled fluid--body dynamics by enforcement of global conservation of momenta. The application to several two-dimensional model problems is demonstrated, including single and multiple flapping wings and free swimming of a three-linkage fish.

  9. Detection and Tracking of a Novel Genetically Tagged Biological Simulant in the Environment

    PubMed Central

    Emanuel, Peter A.; Buckley, Patricia E.; Sutton, Tiffany A.; Edmonds, Jason M.; Bailey, Andrew M.; Rivers, Bryan A.; Kim, Michael H.; Ginley, William J.; Keiser, Christopher C.; Doherty, Robert W.; Kragl, F. Joseph; Narayanan, Fiona E.; Katoski, Sarah E.; Paikoff, Sari; Leppert, Samuel P.; Strawbridge, John B.; VanReenen, Daniel R.; Biberos, Sally S.; Moore, Douglas; Phillips, Douglas W.; Mingioni, Lisa R.; Melles, Ogba; Ondercin, Daniel G.; Hirsh, Beth; Bieschke, Kendall M.; Harris, Crystal L.; Omberg, Kristin M.; Rastogi, Vipin K.; Van Cuyk, Sheila

    2012-01-01

    A variant of Bacillus thuringiensis subsp. kurstaki containing a single, stable copy of a uniquely amplifiable DNA oligomer integrated into the genome for tracking the fate of biological agents in the environment was developed. The use of genetically tagged spores overcomes the ambiguity of discerning the test material from pre-existing environmental microflora or from previously released background material. In this study, we demonstrate the utility of the genetically “barcoded” simulant in a controlled indoor setting and in an outdoor release. In an ambient breeze tunnel test, spores deposited on tiles were reaerosolized and detected by real-time PCR at distances of 30 m from the point of deposition. Real-time PCR signals were inversely correlated with distance from the seeded tiles. An outdoor release of powdered spore simulant at Aberdeen Proving Ground, Edgewood, MD, was monitored from a distance by a light detection and ranging (LIDAR) laser. Over a 2-week period, an array of air sampling units collected samples were analyzed for the presence of viable spores and using barcode-specific real-time PCR assays. Barcoded B. thuringiensis subsp. kurstaki spores were unambiguously identified on the day of the release, and viable material was recovered in a pattern consistent with the cloud track predicted by prevailing winds and by data tracks provided by the LIDAR system. Finally, the real-time PCR assays successfully differentiated barcoded B. thuringiensis subsp. kurstaki spores from wild-type spores under field conditions. PMID:23001670

  10. FOREWORD: Third Nordic Symposium on Computer Simulation in Physics, Chemistry, Biology and Mathematics

    NASA Astrophysics Data System (ADS)

    Kaski, K.; Salomaa, M.

    1990-01-01

    These are Proceedings of the Third Nordic Symposium on Computer Simulation in Physics, Chemistry, Biology, and Mathematics, held August 25-26, 1989, at Lahti (Finland). The Symposium belongs to an annual series of Meetings, the first one of which was arranged in 1987 at Lund (Sweden) and the second one in 1988 at Kolle-Kolle near Copenhagen (Denmark). Although these Symposia have thus far been essentially Nordic events, their international character has increased significantly; the trend is vividly reflected through contributions in the present Topical Issue. The interdisciplinary nature of Computational Science is central to the activity; this fundamental aspect is also responsible, in an essential way, for its rapidly increasing impact. Crucially important to a wide spectrum of superficially disparate fields is the common need for extensive - and often quite demanding - computational modelling. For such theoretical models, no closed-form (analytical) solutions are available or they would be extremely difficult to find; hence one must rather resort to the Art of performing computational investigations. Among the unifying features in the computational research are the methods of simulation employed; methods which frequently are quite closely related with each other even for faculties of science that are quite unrelated. Computer simulation in Natural Sciences is presently apprehended as a discipline on its own right, occupying a broad region somewhere between the experimental and theoretical methods, but also partially overlapping with and complementing them. - Whichever its proper definition may be, the computational approach serves as a novel and an extremely versatile tool with which one can equally well perform "pure" experimental modelling and conduct "computational theory". Computational studies that have earlier been made possible only through supercomputers have opened unexpected, as well as exciting, novel frontiers equally in mathematics (e.g., fractals

  11. Biological effects of simulated microgravity on human umbilical vein endothelial cell line HUVEC-C

    NASA Astrophysics Data System (ADS)

    Liu, Ming; Cheng, Zhenlong; Liang, Shujian; Sun, Yeqing

    Microgravity has been reported to have multiple influences on human cells. To investigate the biological effects of simulated microgravity on human endothelial cells, human umbilical vein endothelial cell HUVEC-C was treated with microgravity for 24 hours and restored at 1 g gravity for extra 24 hours (group 1) and 48 hours and restored for 24 hours (group 2). Microgravity was simulated by using a two-dimensionally rotating clinostat, set on 30 rpm. As controls, cells were cultured paralleled at 1 g gravity. Two groups of treated cells and control cells were harvested at 0, 12, 24, 48 and 72 (for group 2 and control only) hours for proliferation, cell cycles, apoptosis, proteome and microarray analysis. The influences of microgravity on cell proliferation were controversial in previous reports, and in our experiment, inhibitory effect was observed at 12 hour, and cell number of the treatment groups presented 9.26% decrease compared with that of control. Cell cycle distribution was analyzed using flow cytometry. The G2/M cell cycle arrest also occurred at 12 hour in both treatment groups, the cell rates at G2/M phase were 24% higher than in control. Effect of simulated microgravity on cell apoptosis was observed only after 48-hour-treatment, resulted in percentage of apoptotic cells increased by 53-67% compared with control. After cells returned to normal conditions for 24 hours, levels of cell proliferation, cell cycle and cell apoptosis in treatment groups were comparable to control. In order to investigate the molecular mechanism, we analyzed the treated cells at proteomic and transcriptomic levels respectively. Two-dimensional electrophoresis showed that after 24- hour-restoration under normal conditions, 189 proteins in control group disappeared and 187 new proteins presented in group 1; 469 proteins disappeared and 291 new proteins presented in group 2. By using microarray, we found that expression levels of 56 genes were up-regulated and 45 down-regulated in

  12. Numerical simulation of nanopulse penetration of biological matter using the ADI-FDTD method

    NASA Astrophysics Data System (ADS)

    Zhu, Fei

    Nanopulses are ultra-wide-band (UWB) electromagnetic pulses with pulse duration of only a few nanoseconds and electric field amplitudes greater than 105 V/m. They have been widely used in the development of new technologies in the field of medicine. Therefore, the study of the nanopulse bioeffects is important to ensure the appropriate application with nanopulses in biomedical and biotechnological settings. The conventional finite-difference time-domain (FDTD) method for solving Maxwell's equations has been proven to be an effective method to solve the problems related to electromagnetism. However, its application is restricted by the Courant, Friedrichs, and Lewy (CFL) stability condition that confines the time increment and mesh size in the computation in order to prevent the solution from being divergent. This dissertation develops a new finite difference scheme coupled with the Cole-Cole expression for dielectric coefficients of biological tissues to simulate the electromagnetic fields inside biological tissues when exposed to nanopulses. The scheme is formulated based on the Yee's cell and alternating direction implicit (ADI) technique. The basic idea behind the ADI technique is to break up every time step into two half-time steps. At the first half-step, the finite difference operator on the right-hand side of the Maxwell's equation is implicit only along one coordinate axis direction. At the second half-step, the finite difference operator on the right-hand side of the Maxwell's equation is implicit only along the other coordinate axis direction. As such, only tridiagonal linear systems are solved. In this numerical method, the Cole-Cole expression is approximated by a second-order Taylor series based on the z-transform method. In addition, the perfectly matched layer is employed for the boundary condition, and the total/scattered field technique is employed to generate the plane wave in order to prevent the wave reflection. The scheme is tested by numerical

  13. Simulated influence of postweaning production system on performance of different biological types of cattle: III. Biological efficiency.

    PubMed

    Williams, C B; Bennett, G L; Keele, J W

    1995-03-01

    Methods were developed and incorporated into a previously published computer model to predict ME intake and calculate biological efficiencies in terms of grams of empty BW (EBW) and fat-free matter (FFM) gained/megacalorie of ME consumed from weaning to slaughter. Efficiencies were calculated for steers from F1 crosses of 16 sire breeds (Hereford, Angus, Jersey, South Devon, Limousin, Simmental, Charolais, Red Poll, Brown Swiss, Gelbvieh, Maine Anjou, Chianina, Brahman, Sahiwal, Pinzgauer, and Tarentaise) mated to Hereford and Angus dams, grown under nine backgrounding systems, finished at either a low (1.0 kg) or high (1.36 kg) ADG, and slaughtered at 300 kg carcass weight, small or greater degree of marbling, and 28% carcass fat. Backgrounding systems were high ADG (.9 kg) for 111, 167, or 222 d, medium ADG (.5 kg) for 200, 300, or 400 d, and low ADG (.25 kg) for 300 or 400 d, and 0 d backgrounding. The high ADG finishing system was more biologically efficient than the low ADG finishing system, and generally backgrounding systems were less biologically efficient than direct finishing after weaning (0 d backgrounding). Large-framed breeds were more efficient at the constant carcass weight and carcass fatness end point, and breeds that achieved the marbling end point at low levels of carcass fatness were more efficient at this end point. Some small-framed breeds gained EBW more efficiently but gained FFM less efficiently than some of the large-framed breeds. Variation in efficiency between genotypes was greatest with 0 d backgrounding and decreased in the other backgrounding systems. PMID:7608001

  14. Estimating the loss of C, N and microbial biomass from Biological Soil Crusts under simulated rainfall

    NASA Astrophysics Data System (ADS)

    Gommeaux, M.; Malam Issa, O.; Bouchet, T.; Valentin, C.; Rajot, J.-L.; Bertrand, I.; Alavoine, G.; Desprats, J.-F.; Cerdan, O.; Fatondji, D.

    2012-04-01

    Most areas where biological soil crusts (BSC) develop undergo a climate with heavy but sparse rainfall events. The hydrological response of the BSC, namely the amount of runoff, is highly variable. Rainfall simulation experiments were conducted in Sadoré, south-western Niger. The aim was to estimate the influence of the BSC coverage on the quantity and quality of water, particles and solutes exported during simulated rainfall events. Ten 1 m2 plots were selected based on their various degree of BSC cover (4-89%) and type of underlying physical crust (structural or erosion crusts). The plots are located on similar sandy soil with moderate slope (3-6%). The experiments consisted of two rainfall events, spaced at 22-hours interval: 60 mm/h for 20 min, and 120 mm/h for 10 min. During each experiments particles dectached and runoff water were collected and filtered in the laboratory. C and N content were determined both in water and sediments samples.. These analyses were completed by measurements of phospholipid fatty acids and chlorophyll a contents in sediments and BSC samples collected before and after the rainfall. Mineral N and microbial biomass carbon of BSC samples were also analysed. The results confirmed that BSC reduce the loss of particles and exert a protective effect on soils with regard to particle detachment by raindrop. However there is no general relationship between the BSC coverage and the loss of C and N due to runoff. Contrarily, the C and N content in the sediments is negatively correlated to their mass. The type of physical crust on which the BSC develop also has to be taken into account. These results will contribute to the region-wide modeling of the role of BSC in biogeochemical cycles.

  15. Biophysically Realistic Filament Bending Dynamics in Agent-Based Biological Simulation

    PubMed Central

    Alberts, Jonathan B.

    2009-01-01

    An appealing tool for study of the complex biological behaviors that can emerge from networks of simple molecular interactions is an agent-based, computational simulation that explicitly tracks small-scale local interactions – following thousands to millions of states through time. For many critical cell processes (e.g. cytokinetic furrow specification, nuclear centration, cytokinesis), the flexible nature of cytoskeletal filaments is likely to be critical. Any computer model that hopes to explain the complex emergent behaviors in these processes therefore needs to encode filament flexibility in a realistic manner. Here I present a numerically convenient and biophysically realistic method for modeling cytoskeletal filament flexibility in silico. Each cytoskeletal filament is represented by a series of rigid segments linked end-to-end in series with a variable attachment point for the translational elastic element. This connection scheme allows an empirically tuning, for a wide range of segment sizes, viscosities, and time-steps, that endows any filament species with the experimentally observed (or theoretically expected) static force deflection, relaxation time-constant, and thermal writhing motions. I additionally employ a unique pair of elastic elements – one representing the axial and the other the bending rigidity– that formulate the restoring force in terms of single time-step constraint resolution. This method is highly local –adjacent rigid segments of a filament only interact with one another through constraint forces—and is thus well-suited to simulations in which arbitrary additional forces (e.g. those representing interactions of a filament with other bodies or cross-links / entanglements between filaments) may be present. Implementation in code is straightforward; Java source code is available at www.celldynamics.org. PMID:19283085

  16. A Simulation of Biological Prosesses in the Equatorial Pacific Warm Pool at 165 deg E

    NASA Technical Reports Server (NTRS)

    McClain, Charles R.; Murtugudde, Ragu; Signorini, Sergio

    1998-01-01

    A nine-year simulation (1984-1992) of biological processes in the equatorial Pacific Warm Pool is presented. A modified version of the 4-component (phytoplankton, zooplankton, nitrate and ammonium) ecosystem model by McClain et al. (1996) is used. Modifications include use of a spectral model for computation of PAR and inclusion of fecal pellet remineralization and ammonium nitrification. The physical parameters (horizontal and vertical velocities and temperature) required by the ecosystem model were derived from an improved version of the Gent and Cane (1990) ocean general circulation model (Murtugudde and Busalacchi, 1997). Surface downwelling spectral irradiance was estimated using the clear-sky models of Frouin et al. (1989) and Gregg and Carder (1990) and cloud cover information from the International Satellite Cloud Climatology Project (ISCCP). The simulations indicate considerable variability on interannual time scales in all four ecosystem components. In particular, surface chlorophyll concentrations varied by an order of magnitude with maximum values exceeding 0.30 mg/cu m in 1988, 1989, and 1990, and pronounced minimums during 1987 and 1992. The deep chlorophyll maximum ranged between 75 and 125 meters with values occasionally exceeding 0.40 mg/cu m. With the exception of the last half of 1988, surface nitrate was always near depletion. Ammonium exhibited a subsurface maximum just below the DCM with concentrations as high as 0.5 mg-atN/cu m . Total integrated annual primary production varied between 40 and 250 gC/sq m/yr with an annual average of 140 gC/sq m/yr. Finally, the model is used to estimate the mean irradiance at the base of the mixed layer, i.e., the penetration irradiance, which was 18 Watts/sq m over the nine year period. The average mixed layer depth was 42 m.

  17. Integrating Math & Computer Skills in the Biology Classroom: An Example Using Spreadsheet Simulations to Teach Fundamental Sampling Concepts

    ERIC Educational Resources Information Center

    Ray, Darrell L.

    2013-01-01

    Students often enter biology programs deficient in the math and computational skills that would enhance their attainment of a deeper understanding of the discipline. To address some of these concerns, I developed a series of spreadsheet simulation exercises that focus on some of the mathematical foundations of scientific inquiry and the benefits…

  18. Elucidating the microbial resuscitation cascade in biological soil crusts following a simulated rain event.

    PubMed

    Angel, Roey; Conrad, Ralf

    2013-10-01

    Biological soil crusts (biocrusts) are photosynthetic mats formed through an association of prokaryotic and eukaryotic microorganisms with soil particles. Biocrusts are found in virtually any terrestrial ecosystem where vascular plant coverage is abiotically limited, with drylands comprising the primary habitat for them. We studied the dynamics of the active bacterial community in two biocrusts from an arid and a hyperarid region in the Negev Desert, Israel, under light-oxic and dark-anoxic incubation conditions after simulated rainfall. We used H2(18)O for hydrating the crusts and analysed the bacterial community in the upper and lower parts of the biocrust using an RNA-stable isotope probing approach coupled with 454-pyrosequencing. In both biocrusts, two distinct bacterial communities developed under each incubation condition. The active anaerobic communities were initially dominated by members of the order Bacillales which were later replaced by Clostridiales. The aerobic communities on the other hand were dominated by Sphingobacteriales and several Alphaproteobacteria (Rhizobiales, Rhodobacterales, Rhodospirillales and Rubrobacteriales). Actinomycetales were the dominant bacterial order in the dry crusts but quickly collapsed and accounted for < 1% of the community by the end of the incubation. Our study shows that biocrusts host a diverse community whose members display complex interactions as they resuscitate from dormancy. PMID:23648088

  19. Fluid–structure interaction involving large deformations: 3D simulations and applications to biological systems

    PubMed Central

    Tian, Fang-Bao; Dai, Hu; Luo, Haoxiang; Doyle, James F.; Rousseau, Bernard

    2013-01-01

    Three-dimensional fluid–structure interaction (FSI) involving large deformations of flexible bodies is common in biological systems, but accurate and efficient numerical approaches for modeling such systems are still scarce. In this work, we report a successful case of combining an existing immersed-boundary flow solver with a nonlinear finite-element solid-mechanics solver specifically for three-dimensional FSI simulations. This method represents a significant enhancement from the similar methods that are previously available. Based on the Cartesian grid, the viscous incompressible flow solver can handle boundaries of large displacements with simple mesh generation. The solid-mechanics solver has separate subroutines for analyzing general three-dimensional bodies and thin-walled structures composed of frames, membranes, and plates. Both geometric nonlinearity associated with large displacements and material nonlinearity associated with large strains are incorporated in the solver. The FSI is achieved through a strong coupling and partitioned approach. We perform several validation cases, and the results may be used to expand the currently limited database of FSI benchmark study. Finally, we demonstrate the versatility of the present method by applying it to the aerodynamics of elastic wings of insects and the flow-induced vocal fold vibration. PMID:24415796

  20. Fluid-structure interaction involving large deformations: 3D simulations and applications to biological systems.

    PubMed

    Tian, Fang-Bao; Dai, Hu; Luo, Haoxiang; Doyle, James F; Rousseau, Bernard

    2014-02-01

    Three-dimensional fluid-structure interaction (FSI) involving large deformations of flexible bodies is common in biological systems, but accurate and efficient numerical approaches for modeling such systems are still scarce. In this work, we report a successful case of combining an existing immersed-boundary flow solver with a nonlinear finite-element solid-mechanics solver specifically for three-dimensional FSI simulations. This method represents a significant enhancement from the similar methods that are previously available. Based on the Cartesian grid, the viscous incompressible flow solver can handle boundaries of large displacements with simple mesh generation. The solid-mechanics solver has separate subroutines for analyzing general three-dimensional bodies and thin-walled structures composed of frames, membranes, and plates. Both geometric nonlinearity associated with large displacements and material nonlinearity associated with large strains are incorporated in the solver. The FSI is achieved through a strong coupling and partitioned approach. We perform several validation cases, and the results may be used to expand the currently limited database of FSI benchmark study. Finally, we demonstrate the versatility of the present method by applying it to the aerodynamics of elastic wings of insects and the flow-induced vocal fold vibration. PMID:24415796

  1. Time-Motion and Biological Responses in Simulated Mixed Martial Arts Sparring Matches.

    PubMed

    Coswig, Victor S; Ramos, Solange de P; Del Vecchio, Fabrício B

    2016-08-01

    Coswig, VS, Ramos, SdP, and Del Vecchio, FB. Time-motion and biological responses in simulated mixed martial arts sparring matches. J Strength Cond Res 30(8): 2156-2163, 2016-Simulated matches are a relevant component of training for mixed martial arts (MMA) athletes. This study aimed to characterize time-motion responses and investigate physiological stress and neuromuscular changes related to MMA sparring matches. Thirteen athletes with an average age of 25 ± 5 years, body mass of 81.3 ± 9.5 kg, height of 176.2 ± 5.5 cm, and time of practice in MMA of 39 ± 25 months participated in the study. The fighters executed three 5-minute rounds with 1-minute intervals. Blood and salivary samples were collected and physical tests and psychometric questionnaires administered at 3 time points: before (PRE), immediately after (POST), and 48 hours after the combat (48 h). Statistical analysis applied analysis of variance for repeated measurements. In biochemical analysis, significant changes (p ≤ 0.05) were identified between PRE and POST (glucose: 80.3 ± 12.7 to 156.5 ± 19.1 mg·ml; lactate: 4 ± 1.7 to 15.6 ± 4.8 mmol·dl), POST and 48 hours (glucose: 156.5 ± 19.1 to 87.6 ± 15.5 mg·ml; lactate: 15.6 ± 4.8 to 2.9 ± 3.5 mmol·dl; urea: 44.1 ± 8.9 to 36.3 ± 7.8 mg·ml), and PRE and 48 hours (creatine kinase [CK]: 255.8 ± 137.4 to 395.9 ± 188.7 U/L). In addition, time-motion analyses showed a total high:low intensity of 1:2 and an effort:pause ratio of 1:3. In conclusion, simulated MMA sparring matches feature moderate to high intensity and a low degree of musculoskeletal damage, which can be seen by absence of physical performance and decrease in CK. Results of the study indicate that sparring training could be introduced into competitive microcycles to improve technical and tactical aspects of MMA matches, due to the high motor specificity and low muscle damage. PMID:26817739

  2. First Steps in Computational Systems Biology: A Practical Session in Metabolic Modeling and Simulation

    ERIC Educational Resources Information Center

    Reyes-Palomares, Armando; Sanchez-Jimenez, Francisca; Medina, Miguel Angel

    2009-01-01

    A comprehensive understanding of biological functions requires new systemic perspectives, such as those provided by systems biology. Systems biology approaches are hypothesis-driven and involve iterative rounds of model building, prediction, experimentation, model refinement, and development. Developments in computer science are allowing for ever…

  3. A game-of-life like simulator for design-oriented modeling of BioBricks in synthetic biology.

    PubMed

    Madec, Morgan; Gendrault, Yves; Lallement, Christophe; Haiech, Jacques

    2012-01-01

    This paper deals with the development of a new simulator that will be very helpful to establish new accurate and predictive design-oriented models for the BioBricks used in synthetic biology. The simulator uses the principle of the game-of-life: molecules can move on a grid and, at every iteration, binding and dissociation rules are applied when two molecules are on same node. The principle is elementary but it can highlight interesting biological phenomenon. Those can be modeled by mathematical equations to achieve design-oriented models. In this case, the simulator also helps to make to link between mathematical parameters and the microscopic parameters. A first version of the software has been implemented in MATLAB. It permits to retrieve very interesting results, such as the Hill's equation and the properties of Hill's coefficient. PMID:23367165

  4. FOREWORD: Third Nordic Symposium on Computer Simulation in Physics, Chemistry, Biology and Mathematics

    NASA Astrophysics Data System (ADS)

    Kaski, K.; Salomaa, M.

    1990-01-01

    These are Proceedings of the Third Nordic Symposium on Computer Simulation in Physics, Chemistry, Biology, and Mathematics, held August 25-26, 1989, at Lahti (Finland). The Symposium belongs to an annual series of Meetings, the first one of which was arranged in 1987 at Lund (Sweden) and the second one in 1988 at Kolle-Kolle near Copenhagen (Denmark). Although these Symposia have thus far been essentially Nordic events, their international character has increased significantly; the trend is vividly reflected through contributions in the present Topical Issue. The interdisciplinary nature of Computational Science is central to the activity; this fundamental aspect is also responsible, in an essential way, for its rapidly increasing impact. Crucially important to a wide spectrum of superficially disparate fields is the common need for extensive - and often quite demanding - computational modelling. For such theoretical models, no closed-form (analytical) solutions are available or they would be extremely difficult to find; hence one must rather resort to the Art of performing computational investigations. Among the unifying features in the computational research are the methods of simulation employed; methods which frequently are quite closely related with each other even for faculties of science that are quite unrelated. Computer simulation in Natural Sciences is presently apprehended as a discipline on its own right, occupying a broad region somewhere between the experimental and theoretical methods, but also partially overlapping with and complementing them. - Whichever its proper definition may be, the computational approach serves as a novel and an extremely versatile tool with which one can equally well perform "pure" experimental modelling and conduct "computational theory". Computational studies that have earlier been made possible only through supercomputers have opened unexpected, as well as exciting, novel frontiers equally in mathematics (e.g., fractals

  5. Biological Visualization, Imaging and Simulation(Bio-VIS) at NASA Ames Research Center: Developing New Software and Technology for Astronaut Training and Biology Research in Space

    NASA Technical Reports Server (NTRS)

    Smith, Jeffrey

    2003-01-01

    The Bio- Visualization, Imaging and Simulation (BioVIS) Technology Center at NASA's Ames Research Center is dedicated to developing and applying advanced visualization, computation and simulation technologies to support NASA Space Life Sciences research and the objectives of the Fundamental Biology Program. Research ranges from high resolution 3D cell imaging and structure analysis, virtual environment simulation of fine sensory-motor tasks, computational neuroscience and biophysics to biomedical/clinical applications. Computer simulation research focuses on the development of advanced computational tools for astronaut training and education. Virtual Reality (VR) and Virtual Environment (VE) simulation systems have become important training tools in many fields from flight simulation to, more recently, surgical simulation. The type and quality of training provided by these computer-based tools ranges widely, but the value of real-time VE computer simulation as a method of preparing individuals for real-world tasks is well established. Astronauts routinely use VE systems for various training tasks, including Space Shuttle landings, robot arm manipulations and extravehicular activities (space walks). Currently, there are no VE systems to train astronauts for basic and applied research experiments which are an important part of many missions. The Virtual Glovebox (VGX) is a prototype VE system for real-time physically-based simulation of the Life Sciences Glovebox where astronauts will perform many complex tasks supporting research experiments aboard the International Space Station. The VGX consists of a physical display system utilizing duel LCD projectors and circular polarization to produce a desktop-sized 3D virtual workspace. Physically-based modeling tools (Arachi Inc.) provide real-time collision detection, rigid body dynamics, physical properties and force-based controls for objects. The human-computer interface consists of two magnetic tracking devices

  6. Process Simulation of Complex Biological Pathways in Physical Reactive Space and Reformulated for Massively Parallel Computing Platforms.

    PubMed

    Ganesan, Narayan; Li, Jie; Sharma, Vishakha; Jiang, Hanyu; Compagnoni, Adriana

    2016-01-01

    Biological systems encompass complexity that far surpasses many artificial systems. Modeling and simulation of large and complex biochemical pathways is a computationally intensive challenge. Traditional tools, such as ordinary differential equations, partial differential equations, stochastic master equations, and Gillespie type methods, are all limited either by their modeling fidelity or computational efficiency or both. In this work, we present a scalable computational framework based on modeling biochemical reactions in explicit 3D space, that is suitable for studying the behavior of large and complex biological pathways. The framework is designed to exploit parallelism and scalability offered by commodity massively parallel processors such as the graphics processing units (GPUs) and other parallel computing platforms. The reaction modeling in 3D space is aimed at enhancing the realism of the model compared to traditional modeling tools and framework. We introduce the Parallel Select algorithm that is key to breaking the sequential bottleneck limiting the performance of most other tools designed to study biochemical interactions. The algorithm is designed to be computationally tractable, handle hundreds of interacting chemical species and millions of independent agents by considering all-particle interactions within the system. We also present an implementation of the framework on the popular graphics processing units and apply it to the simulation study of JAK-STAT Signal Transduction Pathway. The computational framework will offer a deeper insight into various biological processes within the cell and help us observe key events as they unfold in space and time. This will advance the current state-of-the-art in simulation study of large scale biological systems and also enable the realistic simulation study of macro-biological cultures, where inter-cellular interactions are prevalent. PMID:27045833

  7. cuTauLeaping: A GPU-Powered Tau-Leaping Stochastic Simulator for Massive Parallel Analyses of Biological Systems

    PubMed Central

    Besozzi, Daniela; Pescini, Dario; Mauri, Giancarlo

    2014-01-01

    Tau-leaping is a stochastic simulation algorithm that efficiently reconstructs the temporal evolution of biological systems, modeled according to the stochastic formulation of chemical kinetics. The analysis of dynamical properties of these systems in physiological and perturbed conditions usually requires the execution of a large number of simulations, leading to high computational costs. Since each simulation can be executed independently from the others, a massive parallelization of tau-leaping can bring to relevant reductions of the overall running time. The emerging field of General Purpose Graphic Processing Units (GPGPU) provides power-efficient high-performance computing at a relatively low cost. In this work we introduce cuTauLeaping, a stochastic simulator of biological systems that makes use of GPGPU computing to execute multiple parallel tau-leaping simulations, by fully exploiting the Nvidia's Fermi GPU architecture. We show how a considerable computational speedup is achieved on GPU by partitioning the execution of tau-leaping into multiple separated phases, and we describe how to avoid some implementation pitfalls related to the scarcity of memory resources on the GPU streaming multiprocessors. Our results show that cuTauLeaping largely outperforms the CPU-based tau-leaping implementation when the number of parallel simulations increases, with a break-even directly depending on the size of the biological system and on the complexity of its emergent dynamics. In particular, cuTauLeaping is exploited to investigate the probability distribution of bistable states in the Schlögl model, and to carry out a bidimensional parameter sweep analysis to study the oscillatory regimes in the Ras/cAMP/PKA pathway in S. cerevisiae. PMID:24663957

  8. BASIC Simulation Programs; Volumes I and II. Biology, Earth Science, Chemistry.

    ERIC Educational Resources Information Center

    Digital Equipment Corp., Maynard, MA.

    Computer programs which teach concepts and processes related to biology, earth science, and chemistry are presented. The seven biology problems deal with aspects of genetics, evolution and natural selection, gametogenesis, enzymes, photosynthesis, and the transport of material across a membrane. Four earth science problems concern climates, the…

  9. Monte Carlo simulations of coherent backscatter for identification of the optical coefficients of biological tissues in vivo

    NASA Astrophysics Data System (ADS)

    Eddowes, M. H.; Mills, T. N.; Delpy, D. T.

    1995-05-01

    A Monte Carlo model of light backscattered from turbid media has been used to simulate the effects of weak localization in biological tissues. A validation technique is used that implies that for the scattering and absorption coefficients and for refractive index mismatches found in tissues, the Monte Carlo method is likely to provide more accurate results than the methods previously used. The model also has the ability to simulate the effects of various illumination profiles and other laboratory-imposed conditions. A curve-fitting routine has been developed that might be used to extract the optical coefficients from the angular intensity profiles seen in experiments on turbid biological tissues, data that could be obtained in vivo.

  10. On the structural affinity of macromolecules with different biological properties: molecular dynamics simulations of a series of TEM-1 mutants.

    PubMed

    Giampaolo, Alessia Di; Mazza, Fernando; Daidone, Isabella; Amicosante, Gianfranco; Perilli, Mariagrazia; Aschi, Massimiliano

    2013-07-12

    Molecular Dynamics simulations have been carried out in order to provide a molecular rationalization of the biological and thermodynamic differences observed for a class of TEM β-lactamases. In particular we have considered the TEM-1(wt), the single point mutants TEM-40 and TEM-19 representative of IRT and ESBL classes respectively, and TEM-1 mutant M182T, TEM-32 and TEM-20 which differ from the first three for the additional of M182T mutation. Results indicate that most of the thermodynamic, and probably biological behaviour of these systems arise from subtle effects which, starting from the alterations of the local interactions, produce drastic modifications of the conformational space spanned by the enzymes. The present study suggests that systems showing essentially the same secondary and tertiary structure may differentiate their chemical-biological activity essentially (and probably exclusively) on the basis of the thermal fluctuations occurring in their physiological environment. PMID:23770365

  11. Comparison between Monte Carlo simulation and measurement with a 3D polymer gel dosimeter for dose distributions in biological samples

    NASA Astrophysics Data System (ADS)

    Furuta, T.; Maeyama, T.; Ishikawa, K. L.; Fukunishi, N.; Fukasaku, K.; Takagi, S.; Noda, S.; Himeno, R.; Hayashi, S.

    2015-08-01

    In this research, we used a 135 MeV/nucleon carbon-ion beam to irradiate a biological sample composed of fresh chicken meat and bones, which was placed in front of a PAGAT gel dosimeter, and compared the measured and simulated transverse-relaxation-rate (R2) distributions in the gel dosimeter. We experimentally measured the three-dimensional R2 distribution, which records the dose induced by particles penetrating the sample, by using magnetic resonance imaging. The obtained R2 distribution reflected the heterogeneity of the biological sample. We also conducted Monte Carlo simulations using the PHITS code by reconstructing the elemental composition of the biological sample from its computed tomography images while taking into account the dependence of the gel response on the linear energy transfer. The simulation reproduced the experimental distal edge structure of the R2 distribution with an accuracy under about 2 mm, which is approximately the same as the voxel size currently used in treatment planning.

  12. Comparison between Monte Carlo simulation and measurement with a 3D polymer gel dosimeter for dose distributions in biological samples.

    PubMed

    Furuta, T; Maeyama, T; Ishikawa, K L; Fukunishi, N; Fukasaku, K; Takagi, S; Noda, S; Himeno, R; Hayashi, S

    2015-08-21

    In this research, we used a 135 MeV/nucleon carbon-ion beam to irradiate a biological sample composed of fresh chicken meat and bones, which was placed in front of a PAGAT gel dosimeter, and compared the measured and simulated transverse-relaxation-rate (R2) distributions in the gel dosimeter. We experimentally measured the three-dimensional R2 distribution, which records the dose induced by particles penetrating the sample, by using magnetic resonance imaging. The obtained R2 distribution reflected the heterogeneity of the biological sample. We also conducted Monte Carlo simulations using the PHITS code by reconstructing the elemental composition of the biological sample from its computed tomography images while taking into account the dependence of the gel response on the linear energy transfer. The simulation reproduced the experimental distal edge structure of the R2 distribution with an accuracy under about 2 mm, which is approximately the same as the voxel size currently used in treatment planning. PMID:26266894

  13. Relative biological effectiveness of simulated solar particle event proton radiation to induce acute hematological change in the porcine model

    PubMed Central

    Sanzari, Jenine K.; Wan, Steven X.; Diffenderfer, Eric S.; Cengel, Keith A.; Kennedy, Ann R.

    2014-01-01

    The present study was undertaken to determine relative biological effectiveness (RBE) values for simulated solar particle event (SPE) radiation on peripheral blood cells using Yucatan minipigs and electron-simulated SPE as the reference radiation. The results demonstrated a generally downward trend in the RBE values with increasing doses of simulated SPE radiation for leukocytes in the irradiated animals. The fitted RBE values for white blood cells (WBCs), lymphocytes, neutrophils, monocytes and eosinophils were above 1.0 in all three radiation dose groups at all time-points evaluated, and the lower limits of the 95% confidence intervals were > 1.0 in the majority of the dose groups at different time-points, which together suggest that proton-simulated SPE radiation is more effective than electron-simulated SPE radiation in reducing the number of peripheral WBCs, lymphocytes, neutrophils, monocytes and eosinophils, especially at the low end of the 5–10 Gy dose range evaluated. Other than the RBE values, the responses of leukocytes to electron-simulated SPE radiation and proton-simulated SPE radiation exposure are highly similar with respect to the time-course, the most radiosensitive cell type (the lymphocytes), and the shape of the dose–response curves, which is generally log-linear. These findings provide additional evidence that electron-simulated SPE radiation is an appropriate reference radiation for determination of RBE values for the simulated SPE radiations, and the RBE estimations using electron-simulated SPE radiation as the reference radiation are not complicated by other characteristics of the leukocyte response to radiation exposure. PMID:24027300

  14. DEVELOPMENT OF A BIOLOGICAL SIMULATION MONITOR FOR JOINT MUNICIPAL/INDUSTRIAL TREATMENT SYSTEMS

    EPA Science Inventory

    Evaluation of existent monitoring hardware for the ultimate purpose of detecting the industrial wastewater source causing chronic or acute inefficiency in the performance of a joint biological treatment facility. The approach represents the first phase of the ultimate purpose; th...

  15. Accurate treatments of electrostatics for computer simulations of biological systems: A brief survey of developments and existing problems

    NASA Astrophysics Data System (ADS)

    Yi, Sha-Sha; Pan, Cong; Hu, Zhong-Han

    2015-12-01

    Modern computer simulations of biological systems often involve an explicit treatment of the complex interactions among a large number of molecules. While it is straightforward to compute the short-ranged Van der Waals interaction in classical molecular dynamics simulations, it has been a long-lasting issue to develop accurate methods for the longranged Coulomb interaction. In this short review, we discuss three types of methodologies for the accurate treatment of electrostatics in simulations of explicit molecules: truncation-type methods, Ewald-type methods, and mean-field-type methods. Throughout the discussion, we brief the formulations and developments of these methods, emphasize the intrinsic connections among the three types of methods, and focus on the existing problems which are often associated with the boundary conditions of electrostatics. This brief survey is summarized with a short perspective on future trends along the method developments and applications in the field of biological simulations. Project supported by the National Natural Science Foundation of China (Grant Nos. 91127015 and 21522304) and the Open Project from the State Key Laboratory of Theoretical Physics, and the Innovation Project from the State Key Laboratory of Supramolecular Structure and Materials.

  16. Inference, simulation, modeling, and analysis of complex networks, with special emphasis on complex networks in systems biology

    NASA Astrophysics Data System (ADS)

    Christensen, Claire Petra

    Across diverse fields ranging from physics to biology, sociology, and economics, the technological advances of the past decade have engendered an unprecedented explosion of data on highly complex systems with thousands, if not millions of interacting components. These systems exist at many scales of size and complexity, and it is becoming ever-more apparent that they are, in fact, universal, arising in every field of study. Moreover, they share fundamental properties---chief among these, that the individual interactions of their constituent parts may be well-understood, but the characteristic behaviour produced by the confluence of these interactions---by these complex networks---is unpredictable; in a nutshell, the whole is more than the sum of its parts. There is, perhaps, no better illustration of this concept than the discoveries being made regarding complex networks in the biological sciences. In particular, though the sequencing of the human genome in 2003 was a remarkable feat, scientists understand that the "cellular-level blueprints" for the human being are cellular-level parts lists, but they say nothing (explicitly) about cellular-level processes. The challenge of modern molecular biology is to understand these processes in terms of the networks of parts---in terms of the interactions among proteins, enzymes, genes, and metabolites---as it is these processes that ultimately differentiate animate from inanimate, giving rise to life! It is the goal of systems biology---an umbrella field encapsulating everything from molecular biology to epidemiology in social systems---to understand processes in terms of fundamental networks of core biological parts, be they proteins or people. By virtue of the fact that there are literally countless complex systems, not to mention tools and techniques used to infer, simulate, analyze, and model these systems, it is impossible to give a truly comprehensive account of the history and study of complex systems. The author

  17. No correlation discerned between the periods of rise and dominance of simulated species in a model of biological evolution

    NASA Astrophysics Data System (ADS)

    Kuhnle, Alan

    2009-11-01

    In [1], Liow et al. discern a general feature of the occurrence trajectories of biological species: the periods of rise and fall of a typical species are about as long as the period of dominance. In this work, an individual-based model of biological evolution that was developed by Rikvold and Zia in [2] is investigated, but no analogous feature is observed in the simulated species populations. Instead, the periods of rise and fall of a simulated species cannot always be sensibly defined; when it does make sense to define these quantities, they are quite short and independent of the period of dominance. [4pt] [1] Liow, L. H., Skaug, H. J., Ergon, T., Schweder, T.: Global occurence trajectories of microfossils: Is the rise and persistence of species influenced by environmental volatility? Manuscript for Paleobiology, 5 Dec 2008 [0pt] [2] Rikvold, P.A., Zia, R.K.P.: Punctuated equilibria and 1/f noise in a biological coevolution model with individual-based dynamics. Physical Review E 68, 031913 (2003)

  18. Evaluation of finite-element-based simulation model of photoacoustics in biological tissues

    NASA Astrophysics Data System (ADS)

    Wang, Zhaohui; Ha, Seunghan; Kim, Kang

    2012-03-01

    A finite element (FE)-based simulation model for photoacoustic (PA) has been developed incorporating light propagation, PA signal generation, and sound wave propagation in soft tissues using a commercial FE simulation package, COMSOL Multiphysics. The developed simulation model is evaluated by comparing with other known simulation models such as Monte Carlo method and heat-pressure model. In this in silico simulation, FE model is composed of three parts of 1) homogeneous background soft tissues submerged in water, 2) target tissue inclusion (or PA contrast agents), and 3) short pulsed laser source (pulse length of 5-10 ns). The laser point source is placed right above the tissues submerged in water. This laser source light propagation through the multi-layer tissues using the diffusion equation is compared with Monte Carlo solution. Photoacoustic signal generation by the target tissue inclusion is simulated using bioheat equation for temperature change, and resultant stress and strain. With stress-strain model, the process of the PA signal generation can be simulated further in details step by step to understand and analyze the photothermal properties of the target tissues or PA contrast agents. The created wide-band acoustic pressure (band width > 150 MHz) propagates through the background tissues to the ultrasound detector located at the tissue surface, governed by sound wave equation. Acoustic scattering and absorption in soft tissues also have been considered. Accuracy and computational time of the developed FE-based simulation model of photoacoustics have been quantitatively analyzed.

  19. Computers in Biological Education: Simulation Approaches. Genetics and Evolution. CAL Research Group Technical Report No. 13.

    ERIC Educational Resources Information Center

    Murphy, P. J.

    Three examples of genetics and evolution simulation concerning Mendelian inheritance, genetic mapping, and natural selection are used to illustrate the use of simulations in modeling scientific/natural processes. First described is the HERED series, which illustrates such phenomena as incomplete dominance, multiple alleles, lethal alleles,…

  20. Simulants, stimulants and diseases: the evolution of the United States biological warfare programme, 1945-60.

    PubMed

    Hay, A

    1999-01-01

    Details about the US biological programme have largely been based on information in the open literature. More revealing aspects of the programme are now available through documents released under the Freedom of Information Act. Annual reports of the activities of the US Army Chemical Corps from 1945 to 1959 have revealed significant increases in activity in biological warfare research. The Corps research activity progressed from work on anthrax in 1941, through anti-crop agents in the mid-1940s, to a wider range of animal, plant and human diseases by 1960. A number of disease organisms were investigated sufficiently to permit some standardisation and manufacture of munitions. PMID:10472189

  1. Optical scattering by biological aerosols: experimental and computational results on spore simulants

    NASA Astrophysics Data System (ADS)

    Sindoni, Orazio I.; Saija, Rosalba; Iatì, Maria Antonia; Borghese, Ferdinando; Denti, Paolo; Fernandes, Gustavo E.; Pan, Yong-Le; Chang, Richard K.

    2006-07-01

    We present both a computational and an experimental approach to the problem of biological aerosol characterization, joining the expertises reached in the field of theoretical optical scattering by complex, arbitrary shaped particles (multipole expansion of the electromagnetic fields and Transition Matrix), and a novel experimental technique based on two-dimensional angular optical scattering (TAOS). The good agreement between experimental and computational results, together with the possibility for a laboratory single-particle angle-resolved investigation, opens a new scenario in biological particle modelling, and might have major implications for a rapid discrimination of airborne particles.

  2. sup 13 C and sup 18 O isotopic disequilibrium in biological carbonates: II. In vitro simulation of kinetic isotope effects

    SciTech Connect

    McConnaughey, T. )

    1989-01-01

    Biological carbonates are built largely from CO{sub 2}, which diffuses across the skeletogenic membrane and reacts to form HCO{sub 3}{sup {minus}}. Kinetic discrimination against the heavy isotopes {sup 18}O and {sup 13}C during CO{sub 2} hydration and hydroxylation apparently causes most of the isotopic disequilibrium observed in biological carbonates. These kinetic isotope effects are expressed when the extracytosolic calcifying solution is thin and alkaline, and HCO{sub 3}{sup {minus}} precipitates fairly rapidly as CaCO{sub 3}. In vitro simulation of the calcifying environment produced heavy isotope depletions qualitatively similar to, but somewhat more extreme than, those seen in biological carbonates. Isotopic equilibration during biological calcification occurs through CO{sub 2} exchange across the calcifying membrane and by admixture ambient waters (containing HCO{sub 3}{sup {minus}}) into the calcifying fluids. Both mechanisms tend to produce linear correlations between skeletal {delta}{sup 13}C and {delta}{sup 18}O.

  3. Marine ecosystem simulation in the eastern tropical Pacific with a global eddy resolving coupled physical-biological model

    NASA Astrophysics Data System (ADS)

    Sasai, Y.; Sasaki, H.; Sasaoka, K.; Ishida, A.; Yamanaka, Y.

    2007-12-01

    We have simulated the seasonal variability of marine biology in the eastern tropical Pacific using a global eddy-resolving coupled physical-biological model. Using high-resolution satellite wind fields, the model reproduces the seasonal variability of surface chlorophyll influenced by the meso-scale eddies and upwelling associated with the strong offshore wind jets. In winter, upwelling generated by the wind jets in the Gulfs of Tehuantepec, Papagayo, and Panama brings up cold and nitrate-rich waters from subsurface layer, where the tropical spring bloom occurs and is transported offshore. In summer, the intertropical convergence zone moves northward, and these jets weaken. The Costa Rica Dome develops with wind fields west of the Gulf of Papagayo. The dome in the open ocean supports high chlorophyll by the nutrient supply with upwelling. The westward expansion of surface chlorophyll of dome is response to the thermocline variation with the westward propagation of Rossby waves.

  4. Molecular dynamics simulations and neutron reflectivity as an effective approach to characterize biological membranes and related macromolecular assemblies.

    PubMed

    Darré, L; Iglesias-Fernandez, J; Kohlmeyer, A; Wacklin, H; Domene, C

    2015-10-13

    In combination with other spectroscopy, microscopy, and scattering techniques, neutron reflectivity is a powerful tool to characterize biological systems. Specular reflection of neutrons provides structural information at the nanometer and subnanometer length scales, probing the composition and organization of layered materials. Currently, analysis of neutron reflectivity data involves several simplifying assumptions about the structure of the sample under study, affecting the extraction and interpretation of information from the experimental data. Computer simulations can be used as a source of structural and dynamic data with atomic resolution. We present a novel tool to compare the structural properties determined by neutron reflectivity experiments with those obtained from molecular simulations. This tool allows benchmarking the ability of molecular dynamics simulations to reproduce experimental data, but it also promotes unbiased interpretation of experimentally determined quantities. Two application examples are presented to illustrate the capabilities of the new tool. The first example is the generation of reflectivity profiles for a 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) lipid bilayer from molecular dynamics simulations using data from both atomistic and coarse-grained models, and comparison with experimentally measured data. The second example is the calculation of lipid volume changes with temperature and composition from all atoms simulations of single and mixed 1,2-di-palmitoyl-sn-glycero-3-phosphocholine (DOPC) and 1,2-dihexadecanoyl-sn-glycero-3-phosphocholine (DPPC) bilayers. PMID:26574275

  5. Meta-stochastic simulation of biochemical models for systems and synthetic biology.

    PubMed

    Sanassy, Daven; Widera, Paweł; Krasnogor, Natalio

    2015-01-16

    Stochastic simulation algorithms (SSAs) are used to trace realistic trajectories of biochemical systems at low species concentrations. As the complexity of modeled biosystems increases, it is important to select the best performing SSA. Numerous improvements to SSAs have been introduced but they each only tend to apply to a certain class of models. This makes it difficult for a systems or synthetic biologist to decide which algorithm to employ when confronted with a new model that requires simulation. In this paper, we demonstrate that it is possible to determine which algorithm is best suited to simulate a particular model and that this can be predicted a priori to algorithm execution. We present a Web based tool ssapredict that allows scientists to upload a biochemical model and obtain a prediction of the best performing SSA. Furthermore, ssapredict gives the user the option to download our high performance simulator ngss preconfigured to perform the simulation of the queried biochemical model with the predicted fastest algorithm as the simulation engine. The ssapredict Web application is available at http://ssapredict.ico2s.org. It is free software and its source code is distributed under the terms of the GNU Affero General Public License. PMID:25152014

  6. Simulation and Study of Temperature Distribution in Living Biological Tissues under Laser Irradiation

    PubMed Central

    Shurrab, Kawther Mohammad; Sayem EL-Daher, Moustafa

    2014-01-01

    Introduction: With the rapid increase in use of lasers in medical treatments, it is important to understand the mechanisms of heat transfer in biological tissues in order to minimize damage to the tissues resulting from extra heat applied. The aim of this study is to investigate the temperature distribution in living biological tissues when laser irradiation is used in a treatment. Methods: In this work a model was suggested to study the impact of several parameters such as (laser power, exposure time, laser spot size) on the temperature distribution within skin tissues when subjected to a laser source. A three-dimensional finite element thermal model of biological tissues was developed using bio-heat equation to describe heat transfer in living tissues. Results: Temperature distribution within skin tissues subjected to laser heating is calculated in details using the Finite element method and a suggested model; the results are presented in figures and tables showing the effects of Laser spot size, power and exposure time on temperature distribution within treated tissue. Conclusion: the results presented in this work are expected to be useful in optimizing Laser spot size, power and exposure time for a variety of laser applications medicine and surgery. PMID:25653812

  7. morphforge: a toolbox for simulating small networks of biologically detailed neurons in Python

    PubMed Central

    Hull, Michael J.; Willshaw, David J.

    2014-01-01

    The broad structure of a modeling study can often be explained over a cup of coffee, but converting this high-level conceptual idea into graphs of the final simulation results may require many weeks of sitting at a computer. Although models themselves can be complex, often many mental resources are wasted working around complexities of the software ecosystem such as fighting to manage files, interfacing between tools and data formats, finding mistakes in code or working out the units of variables. morphforge is a high-level, Python toolbox for building and managing simulations of small populations of multicompartmental biophysical model neurons. An entire in silico experiment, including the definition of neuronal morphologies, channel descriptions, stimuli, visualization and analysis of results can be written within a single short Python script using high-level objects. Multiple independent simulations can be created and run from a single script, allowing parameter spaces to be investigated. Consideration has been given to the reuse of both algorithmic and parameterizable components to allow both specific and stochastic parameter variations. Some other features of the toolbox include: the automatic generation of human-readable documentation (e.g., PDF files) about a simulation; the transparent handling of different biophysical units; a novel mechanism for plotting simulation results based on a system of tags; and an architecture that supports both the use of established formats for defining channels and synapses (e.g., MODL files), and the possibility to support other libraries and standards easily. We hope that this toolbox will allow scientists to quickly build simulations of multicompartmental model neurons for research and serve as a platform for further tool development. PMID:24478690

  8. morphforge: a toolbox for simulating small networks of biologically detailed neurons in Python.

    PubMed

    Hull, Michael J; Willshaw, David J

    2013-01-01

    The broad structure of a modeling study can often be explained over a cup of coffee, but converting this high-level conceptual idea into graphs of the final simulation results may require many weeks of sitting at a computer. Although models themselves can be complex, often many mental resources are wasted working around complexities of the software ecosystem such as fighting to manage files, interfacing between tools and data formats, finding mistakes in code or working out the units of variables. morphforge is a high-level, Python toolbox for building and managing simulations of small populations of multicompartmental biophysical model neurons. An entire in silico experiment, including the definition of neuronal morphologies, channel descriptions, stimuli, visualization and analysis of results can be written within a single short Python script using high-level objects. Multiple independent simulations can be created and run from a single script, allowing parameter spaces to be investigated. Consideration has been given to the reuse of both algorithmic and parameterizable components to allow both specific and stochastic parameter variations. Some other features of the toolbox include: the automatic generation of human-readable documentation (e.g., PDF files) about a simulation; the transparent handling of different biophysical units; a novel mechanism for plotting simulation results based on a system of tags; and an architecture that supports both the use of established formats for defining channels and synapses (e.g., MODL files), and the possibility to support other libraries and standards easily. We hope that this toolbox will allow scientists to quickly build simulations of multicompartmental model neurons for research and serve as a platform for further tool development. PMID:24478690

  9. Monte Carlo simulation of several biologically relevant molecules and zwitterions in water

    NASA Astrophysics Data System (ADS)

    Patuwo, Michael Y.; Bettens, Ryan P. A.

    2012-02-01

    In this work, we study the hydration free energies of butane, zwitterionic alanine, valine, serine, threonine, and asparagine, and two neuraminidase inhibitors by means of Monte Carlo (MC) simulation. The solute molecule, represented in the form of distributed multipoles and modified 6-12 potential, was varied from a non-interacting 'ghost' molecule to its full potential functions in TIP4P water. Intermediate systems with soft-core solute-solvent interaction potentials are simulated separately and then subjected to Bennett's Acceptance ratio (BAR) for the free energy calculation. Hydration shells surrounding the solute particles were used to assess the quality of potential functions.

  10. Inference, simulation, modeling, and analysis of complex networks, with special emphasis on complex networks in systems biology

    NASA Astrophysics Data System (ADS)

    Christensen, Claire Petra

    Across diverse fields ranging from physics to biology, sociology, and economics, the technological advances of the past decade have engendered an unprecedented explosion of data on highly complex systems with thousands, if not millions of interacting components. These systems exist at many scales of size and complexity, and it is becoming ever-more apparent that they are, in fact, universal, arising in every field of study. Moreover, they share fundamental properties---chief among these, that the individual interactions of their constituent parts may be well-understood, but the characteristic behaviour produced by the confluence of these interactions---by these complex networks---is unpredictable; in a nutshell, the whole is more than the sum of its parts. There is, perhaps, no better illustration of this concept than the discoveries being made regarding complex networks in the biological sciences. In particular, though the sequencing of the human genome in 2003 was a remarkable feat, scientists understand that the "cellular-level blueprints" for the human being are cellular-level parts lists, but they say nothing (explicitly) about cellular-level processes. The challenge of modern molecular biology is to understand these processes in terms of the networks of parts---in terms of the interactions among proteins, enzymes, genes, and metabolites---as it is these processes that ultimately differentiate animate from inanimate, giving rise to life! It is the goal of systems biology---an umbrella field encapsulating everything from molecular biology to epidemiology in social systems---to understand processes in terms of fundamental networks of core biological parts, be they proteins or people. By virtue of the fact that there are literally countless complex systems, not to mention tools and techniques used to infer, simulate, analyze, and model these systems, it is impossible to give a truly comprehensive account of the history and study of complex systems. The author

  11. Chemical and biological characterization of products of incomplete combustion from the simulated field burning of agricultural plastic

    SciTech Connect

    Ryan, J.V.; Perry, E.; Linak, W.P.; DeMarini, D.M.; Williams, R.W.

    1989-01-01

    Chemical and biological analyses were performed to characterize products of incomplete combustion emitted during the simulated open-field burning of agricultural plastic. A small utility shed equipped with an air delivery system was used to simulate pile burning and forced-air-curtain incineration of a nonhalogenated agricultural plastic that reportedly consisted of polyethylene and carbon black. Emissions were analyzed for combustion gases; volatile, semi-volatile, and particulate organics; and toxic and mutagenic properties. Emission samples, as well as samples of the used (possibly pesticide-contaminated) plastic, were analyzed for the presence of several pesticides to which the plastic may have been exposed. When mutagenicity was evaluated by exposing Salmonella bacteria (Ames assay) to whole vapor and vapor/particulate emissions, no toxic or mutagenic effects were observed. However, organic extracts of the particulate samples were moderately mutagenic. The study highlights the benefits of a combined chemical/biological approach to the characterization of complex, multi-component combustion emissions. These results may not reflect those of other types of plastic that may be used for agricultural purposes, especially those containing halogens.

  12. NO(x) removal from simulated flue gas by chemical absorption-biological reduction integrated approach in a biofilter.

    PubMed

    Zhang, Shi-Han; Cai, Ling-Lin; Mi, Xu-Hong; Jiang, Jin-Lin; Li, Wei

    2008-05-15

    A chemical absorption-biological reduction integrated approach, which combines the advantages of both the chemical and biological technologies, is employed to achieve the removal of nitrogen monoxide (NO) from the simulated flue gas. The biological reduction of NO to nitrogen gas (N2) and regeneration of the absorbent Fe(II)EDTA (EDTA:ethylenediaminetetraacetate) take place under thermophilic conditions (50 +/- 0.5 degrees C). The performance of a laboratory-scale biofilter was investigated for treating NO(x) gas in this study. Shock loading studies were performed to ascertain the response of the biofilter to fluctuations of inlet loading rates (0.48 approximately 28.68 g NO m(-3) h(-1)). A maximum elimination capacity (18.78 g NO m(-3) h(-1)) was achieved at a loading rate of 28.68 g NO m(-3) h(-1) and maintained 5 h operation at the steady state. Additionally, the effect of certain gaseous compounds (e.g., O2 and SO2) on the NO removal was also investigated. A mathematical model was developed to describe the system performance. The model has been able to predict experimental results for different inlet NO concentrations. In summary, both theoretical prediction and experimental investigation confirm that biofilter can achieve high removal rate for NO in high inlet concentrations under both steady and transient states. PMID:18546728

  13. An adaptive multi-level simulation algorithm for stochastic biological systems

    SciTech Connect

    Lester, C. Giles, M. B.; Baker, R. E.; Yates, C. A.

    2015-01-14

    Discrete-state, continuous-time Markov models are widely used in the modeling of biochemical reaction networks. Their complexity often precludes analytic solution, and we rely on stochastic simulation algorithms (SSA) to estimate system statistics. The Gillespie algorithm is exact, but computationally costly as it simulates every single reaction. As such, approximate stochastic simulation algorithms such as the tau-leap algorithm are often used. Potentially computationally more efficient, the system statistics generated suffer from significant bias unless tau is relatively small, in which case the computational time can be comparable to that of the Gillespie algorithm. The multi-level method [Anderson and Higham, “Multi-level Monte Carlo for continuous time Markov chains, with applications in biochemical kinetics,” SIAM Multiscale Model. Simul. 10(1), 146–179 (2012)] tackles this problem. A base estimator is computed using many (cheap) sample paths at low accuracy. The bias inherent in this estimator is then reduced using a number of corrections. Each correction term is estimated using a collection of paired sample paths where one path of each pair is generated at a higher accuracy compared to the other (and so more expensive). By sharing random variables between these paired paths, the variance of each correction estimator can be reduced. This renders the multi-level method very efficient as only a relatively small number of paired paths are required to calculate each correction term. In the original multi-level method, each sample path is simulated using the tau-leap algorithm with a fixed value of τ. This approach can result in poor performance when the reaction activity of a system changes substantially over the timescale of interest. By introducing a novel adaptive time-stepping approach where τ is chosen according to the stochastic behaviour of each sample path, we extend the applicability of the multi-level method to such cases. We demonstrate the

  14. An adaptive multi-level simulation algorithm for stochastic biological systems

    NASA Astrophysics Data System (ADS)

    Lester, C.; Yates, C. A.; Giles, M. B.; Baker, R. E.

    2015-01-01

    Discrete-state, continuous-time Markov models are widely used in the modeling of biochemical reaction networks. Their complexity often precludes analytic solution, and we rely on stochastic simulation algorithms (SSA) to estimate system statistics. The Gillespie algorithm is exact, but computationally costly as it simulates every single reaction. As such, approximate stochastic simulation algorithms such as the tau-leap algorithm are often used. Potentially computationally more efficient, the system statistics generated suffer from significant bias unless tau is relatively small, in which case the computational time can be comparable to that of the Gillespie algorithm. The multi-level method [Anderson and Higham, "Multi-level Monte Carlo for continuous time Markov chains, with applications in biochemical kinetics," SIAM Multiscale Model. Simul. 10(1), 146-179 (2012)] tackles this problem. A base estimator is computed using many (cheap) sample paths at low accuracy. The bias inherent in this estimator is then reduced using a number of corrections. Each correction term is estimated using a collection of paired sample paths where one path of each pair is generated at a higher accuracy compared to the other (and so more expensive). By sharing random variables between these paired paths, the variance of each correction estimator can be reduced. This renders the multi-level method very efficient as only a relatively small number of paired paths are required to calculate each correction term. In the original multi-level method, each sample path is simulated using the tau-leap algorithm with a fixed value of τ. This approach can result in poor performance when the reaction activity of a system changes substantially over the timescale of interest. By introducing a novel adaptive time-stepping approach where τ is chosen according to the stochastic behaviour of each sample path, we extend the applicability of the multi-level method to such cases. We demonstrate the

  15. Cation Selectivity in Biological Cation Channels Using Experimental Structural Information and Statistical Mechanical Simulation

    PubMed Central

    Finnerty, Justin John

    2015-01-01

    Cation selective channels constitute the gate for ion currents through the cell membrane. Here we present an improved statistical mechanical model based on atomistic structural information, cation hydration state and without tuned parameters that reproduces the selectivity of biological Na+ and Ca2+ ion channels. The importance of the inclusion of step-wise cation hydration in these results confirms the essential role partial dehydration plays in the bacterial Na+ channels. The model, proven reliable against experimental data, could be straightforwardly used for designing Na+ and Ca2+ selective nanopores. PMID:26460827

  16. Cation Selectivity in Biological Cation Channels Using Experimental Structural Information and Statistical Mechanical Simulation.

    PubMed

    Finnerty, Justin John; Peyser, Alexander; Carloni, Paolo

    2015-01-01

    Cation selective channels constitute the gate for ion currents through the cell membrane. Here we present an improved statistical mechanical model based on atomistic structural information, cation hydration state and without tuned parameters that reproduces the selectivity of biological Na+ and Ca2+ ion channels. The importance of the inclusion of step-wise cation hydration in these results confirms the essential role partial dehydration plays in the bacterial Na+ channels. The model, proven reliable against experimental data, could be straightforwardly used for designing Na+ and Ca2+ selective nanopores. PMID:26460827

  17. Systems biology in psychiatric research: from complex data sets over wiring diagrams to computer simulations.

    PubMed

    Tretter, Felix; Gebicke-Haerter, Peter J

    2012-01-01

    The classification of psychiatric disorders has always been a problem in clinical settings. The present debate about the major systems in clinical practice, DSM-IV and ICD-10, has resulted in attempts to improve and replace those schemes by some that include more endophenotypic and molecular features. However, these disorders not only require more precise diagnostic tools, but also have to be viewed more extensively in their dynamic behaviors, which require more precise data sets related to their origins and developments. This enormous challenge in brain research has to be approached on different levels of the biological system by new methods, including improvements in electroencephalography, brain imaging, and molecular biology. All these methods entail accumulations of large data sets that become more and more difficult to interpret. In particular, on the molecular level, there is an apparent need to use highly sophisticated computer programs to tackle these problems. Evidently, only interdisciplinary work among mathematicians, physicists, biologists, and clinicians can further improve our understanding of complex diseases of the brain. PMID:22231839

  18. Optimization of a biological wastewater treatment process at a petrochemical plant using process simulation

    SciTech Connect

    Jones, R.M.; Dold, P.L.; Baker, A.J.; Briggs, T.

    1996-12-31

    A research study was conducted on the activated sludge process treating the wastewater from a petrochemical manufacturing facility in Ontario, Canada. The objective of the study was to improve the level of understanding of the process and to evaluate the use of model-based simulation tools as an aid in the optimization of the wastewater treatment facility. Models such as the IAWQ Activated Sludge Model No. 1 (ASM1) have previously been developed and applied to assist in designing new systems and to assist in the optimization of existing systems for the treatment of municipal wastewaters, However, due to significant differences between the characteristics of the petrochemical plant wastewater and municipal wastewaters, this study required the development of a mechanistic model specifically to describe the behavior of the activated sludge treatment of the petrochemical wastewater. This paper outlines the development of the mechanistic model and gives examples of how plant performance issues were investigated through process simulation.

  19. Computer Simulation of Biological Ageing-A Bird's-Eye View

    NASA Astrophysics Data System (ADS)

    Dasgupta, Subinay

    For living organisms, the process of ageing consists of acquiring good and bad genetic mutations, which increase and decrease (respectively) the survival probability. When a child is born, the hereditary mutations of the parents are transmitted to the offspring. Such stochastic processes seem to be amenable to computer simulation. Over the last 10 years, simulation studies of this sort have been done in different parts of the globe to explain ageing. The objective of these studies have been to attempt an explanation of demographic data and of natural phenomena like preference of nature to the process of sexual reproduction (in comparison to the process of asexual reproduction). Here we shall attempt to discuss briefly the principles and the results of these works, with an emphasis on what is called Penna bit-string model.

  20. NFsim: A versatile rule-based simulator for complex biological systems

    NASA Astrophysics Data System (ADS)

    Sneddon, Michael; Faeder, James; Emonet, Thierry

    2010-03-01

    Traditional methods for biochemical reaction simulation require the enumeration of every possible molecular species and reaction channel, which can be tedious and often impossible for many large or complex systems. We have developed NFsim, a new software platform for exact stochastic simulation of large biochemical reaction networks. By using an agent-based representation of molecules and rules to define interactions, the performance of NFsim is independent of the size of the reaction network. Rates in NFsim can be defined as mathematical or conditional functions of the system to facilitate coarse-graining and general specification of complex models. Here we demonstrate NFsim's novel capabilities with general models of multi-site phosphorylation proteins, receptor signaling and aggregation in the immune system, actin filament assembly, and bacterial chemotaxis signaling.

  1. Structural biology of tumor necrosis factor demonstrated for undergraduates instruction by computer simulation.

    PubMed

    Roy, Urmi

    2016-05-01

    This work presents a three-dimensional (3D) modeling exercise for undergraduate students in chemistry and health sciences disciplines, focusing on a protein-group linked to immune system regulation. Specifically, the exercise involves molecular modeling and structural analysis of tumor necrosis factor (TNF) proteins, both wild type and mutant. The structure of the tumor necrosis factor type 1 receptor (TNF-R1) is also briefly explored. TNF and TNF-R1 play major roles in maintaining human immune-system homeostasis. Upon binding with TNFR-1, the TNF can activate the nuclear factor kappa B (NF-κB), eventually resulting in apoptosis or cell death. These essential features of the clinically relevant TNF family is explored within the frame work of a readily adaptable tutorial. © 2015 by The International Union of Biochemistry and Molecular Biology, 44:246-255, 2016. PMID:26638199

  2. Effect of growth media and washing on the spectral signatures of aerosolized biological simulants.

    PubMed

    Laflamme, Christian; Simard, Jean-Robert; Buteau, Sylvie; Lahaie, Pierre; Nadeau, Denis; Déry, Bernard; Houle, Olivier; Mathieu, Pierre; Roy, Gilles; Ho, Jim; Duchaine, Caroline

    2011-02-20

    We have evaluated the influence of growth media and washing on the laser-induced fluorescence spectra of bacteria. Three different bacterial simulants were cultured in three types of growth media. Three kinds of samples were generated from each culture: the culture itself, the growth medium alone, and a triple-washed sample. The materials were injected as aerosols in a lab-sized lidar aerosol chamber to obtain their spectra. Using two different analysis approaches, signature variations were observed between the three kinds of samples for most combinations of growth media/bacteria. This study concludes that the culture media used influences the spectral signatures. PMID:21343956

  3. A simulation and time series analysis of reaction- diffusion equations in biological pattern formation

    NASA Astrophysics Data System (ADS)

    Cooper, Crystal Diane

    A computer program was modified to model the dynamics of morphogen concentrations in a developing eye of a Xenopus laevis frog. The dynamics were modelled because it is believed that the behavior of the morphogen concentrations determine how the developing eye maps to the brain. The eye in the xenophus grows as a series of rings, and thus this is the model used. The basis for the simulation are experiments done by Sullivan et al. Following the experiment, aIl eye ring is 'split' in half, inverted, and then 'pasted' onto a donor half. The purpose of the program is to replicate and analyze the results that were found experimentally: a graft made on a north to south axis (dorsal to ventral) produces a change in vision along the east to west axis (anterior to posterior). Four modified Gierer-Meinhardt reaction- diffusion equations are used to simulate the operation. In the second part of the research, the program was further modified and a time series analysis was done on the results. It was found that the modified Gierer- Meinhardt equations demonstrated chaotic behavior under certain conditions. The dynamics included fixed points, limit cycles, transient chaos, intermittent chaos, and strange attractors. The creation and destruction of fractal torii was found.

  4. SAR measurement due to mobile phone exposure in a simulated biological media.

    PubMed

    Behari, J; Nirala, Jay Prakash

    2012-09-01

    The specific absorption rate (SAR) measurements are carried out for compliance testing of personal 3G Mobile phone. The accuracy of this experimental setup has been checked by comparing the SAR in 10 gm of simulated tissue and an arbitrary shaped box. This has been carried out using a 3G mobile Phone at 1718.5 MHz, in a medium simulating brain and muscle phantom. The SAR measurement system consists of a stepper motor to move a monopole E-field probe in two dimensions inside an arbitrary shaped box. The phantom is filled with appropriate frequency-specific fluids with measured electrical properties (dielectric constant and conductivity). That is close to the average for gray and white matters of the brain at the frequencies of interest (1718.5 MHz). Induced fields are measured using a specially designed monopole probe in its close vicinity. The probe is immersed in the phantom material. The measured data for induced fields are used to compute SAR values at various locations with respect to the mobile phone location. It is concluded that these SAR values are position dependent and well below the safety criteria prescribed for human exposure. PMID:22897400

  5. Integrating biology, field logistics, and simulations to optimize parameter estimation for imperiled species

    USGS Publications Warehouse

    Lanier, Wendy E.; Bailey, Larissa L.; Muths, Erin L.

    2016-01-01

    Conservation of imperiled species often requires knowledge of vital rates and population dynamics. However, these can be difficult to estimate for rare species and small populations. This problem is further exacerbated when individuals are not available for detection during some surveys due to limited access, delaying surveys and creating mismatches between the breeding behavior and survey timing. Here we use simulations to explore the impacts of this issue using four hypothetical boreal toad (Anaxyrus boreas boreas) populations, representing combinations of logistical access (accessible, inaccessible) and breeding behavior (synchronous, asynchronous). We examine the bias and precision of survival and breeding probability estimates generated by survey designs that differ in effort and timing for these populations. Our findings indicate that the logistical access of a site and mismatch between the breeding behavior and survey design can greatly limit the ability to yield accurate and precise estimates of survival and breeding probabilities. Simulations similar to what we have performed can help researchers determine an optimal survey design(s) for their system before initiating sampling efforts.

  6. Simulated studies on the biological effects of space radiation on quiescent human fibroblasts

    NASA Astrophysics Data System (ADS)

    Ding, Nan; Pei, Hailong; He, Jinpeng; Furusawa, Yoshiya; Hirayama, Ryoichi; Liu, Cuihua; Matsumoto, Yoshitaka; Li, He; Hu, Wentao; Li, Yinghui; Wang, Jufang; Wang, Tieshan; Zhou, Guangming

    2013-10-01

    High charge and energy (HZE) particles are severe risk to manned long-term outer space exploration. Studies on the biological effects of space HZE particles and the underlying mechanisms are essential to the accurate risk assessment and the development of efficient countermeasure. Since majority of the cells in human body stay quiescent (G0 phase), in this study, we established G0 cell and G1 cell models by releasing human normal embryonic lung fibroblast cells from contact inhibition and studied the radiation toxicity of various kinds of HZE particles. Results showed that all of the particles were dose-dependently lethal and G0 cells were more radioresistant than G1 cells. We also found that 53BP1 foci were induced in a LET- and fluence-dependent manner and fewer foci were induced in G0 cells than G1 cells, however, the decrease of foci in 24 h after irradiation was highly relevant to the type of particles. These results imply that even though health risk of space radiation is probably overestimated by the data obtained with exponentially growing cells, whose radiosensitivity is similar to G1 cells, the risk of space HZE particles is un-ignorable and accurate assessment and mechanistic studies should be deepened. The diverse abilities of G0 cells and G1 cells in repairing DNA damages induced by HZE particles emphasize the importance in studying the impact of HZE particles on DNA damage repair pathways.

  7. Electroporation dynamics in biological cells subjected to ultrafast electrical pulses: A numerical simulation study

    NASA Astrophysics Data System (ADS)

    Joshi, R. P.; Schoenbach, K. H.

    2000-07-01

    A model analysis of electroporation dynamics in biological cells has been carried out based on the Smoluchowski equation. Results of the cellular response to short, electric pulses are presented, taking account of the growth and resealing dynamics of transient aqueous pores. It is shown that the application of large voltages alone may not be sufficient to cause irreversible breakdown, if the time duration is too short. Failure to cause irreversible damage at small pulse widths could be attributed to the time inadequacy for pores to grow and expand beyond a critical threshold radius. In agreement with earlier studies, it is shown that irreversible breakdown would lead to the formation of a few large pores, while a large number of smaller pores would appear in the case of reversible breakdown. Finally, a pulse width dependence of the applied voltage for irreversible breakdown has been obtained. It is shown that in the absence of dissipation, the associated energy input necessary reduces with decreasing pulse width to a limiting value. However, with circuit effects taken into account, a local minima in the pulse dependent energy function is predicted, in keeping with previously published experimental reports.

  8. Study of the influence of glucose on diffuse reflection of ultrashort laser pulses from a medium simulating a biological tissue

    SciTech Connect

    Bykov, A V; Indukaev, A K; Priezzhev, A V; Myllylae, R

    2008-05-31

    The influence of glucose on the diffuse reflection of near-IR femtosecond laser radiation from single- and three-layer media simulating biological tissues is studied experimentally. Based on a 800-nm femtosecond Ti:sapphire laser emitting 40-fs pulses and a VUV Agat streak camera, a setup is built for time and spatially resolved detection of radiation diffusely reflected from the volume of a strongly scattering medium. A multichannel fibreoptic system is developed for detecting pulses simultaneously at several fixed distances between a radiation source and detector. It is shown that the peak intensity and total energy of detected pulses are sensitive to variations in the glucose concentration in the medium under study from 0 to 1000 mg dL{sup -1}. The relative sensitivity in our experiments achieved 0.030% mg dL{sup -1}. (biophotonics)

  9. [INVESTIGATION OF IRON, ZINC, STABLE STRONTIUM AND LITHIUM CONTENT IN BIOLOGICAL FLUIDS AND TISSUES DURING EXPERIMENTAL SPACE FLIGHT SIMULATION].

    PubMed

    Protasova, O V; Maksimova, I A; Morukov, B V; Protasov, S V; Ushakov, I B

    2015-01-01

    In an experiment with space flight simulation, atomic emission spectral analysis with inductively coupled argon plasma was employed to measure iron, zinc, stable strontium and lithium in blood serum and its ultrafiltered fraction, and excretion with daily urine and hair. Monitoring of serum iron and its ultraviolet fraction showed good balance of these parameters in all periods of the experiment. Blood serum was found to contain exclusively iron bound with protein carriers. In the experiment, serum zinc was distinctively dependent on the nutrient status. Stable strontium excretion with daily urine can be a biological indicator of its homeostasis. The experiment factors had no effect on the lithium form in serum, i.e. lithium was invariably present in the ionized form and in quantities equal to ultrafiltered lithium in all blood samples in all periods of the experiment. PMID:26292427

  10. Wave simulation in biologic media based on the Kelvin-Voigt fractional-derivative stress-strain relation.

    PubMed

    Caputo, Michele; Carcione, José M; Cavallini, Fabio

    2011-06-01

    The acoustic behavior of biologic media can be described more realistically using a stress-strain relation based on fractional time derivatives of the strain, since the fractional exponent is an additional fitting parameter. We consider a generalization of the Kelvin-Voigt rheology to the case of rational orders of differentiation, the so-called Kelvin-Voigt fractional-derivative (KVFD) constitutive equation, and introduce a novel modeling method to solve the wave equation by means of the Grünwald-Letnikov approximation and the staggered Fourier pseudospectral method to compute the spatial derivatives. The algorithm can handle complex geometries and general material-property variability. We verify the results by comparison with the analytical solution obtained for wave propagation in homogeneous media. Moreover, we illustrate the use of the algorithm by simulation of wave propagation in normal and cancerous breast tissue. PMID:21601139

  11. Computer simulation of protein solvation, hydrophobic mapping, and the oxygen effect in radiation biology

    SciTech Connect

    Pratt, L.R.; Garcia, A.E.; Hummer, G.

    1997-08-01

    This is the final report of a three-year, Laboratory-Directed Research and Development project at the Los Alamos National Laboratory. Hydrophobic effects are central to the structural stability of biomolecules, particularly proteins, in solution but are not understood at a molecular level. This project developed a new theoretical approach to calculation of hydrophobic effects. This information theory approach can be implemented with experimental, including computer simulation-experimental, information. The new theory is consistent with, builds upon, and subsumes previous integral equation and scaled particle statistical thermodynamic modes of hydrophobic effects. the new theory is sufficiently simple to permit application directly to complex biomolecules in solution and to permit further expansion to incorporate more subtle effects.

  12. The biological function of an insect antifreeze protein simulated by molecular dynamics

    PubMed Central

    Kuiper, Michael J; Morton, Craig J; Abraham, Sneha E; Gray-Weale, Angus

    2015-01-01

    Antifreeze proteins (AFPs) protect certain cold-adapted organisms from freezing to death by selectively adsorbing to internal ice crystals and inhibiting ice propagation. The molecular details of AFP adsorption-inhibition is uncertain but is proposed to involve the Gibbs–Thomson effect. Here we show by using unbiased molecular dynamics simulations a protein structure-function mechanism for the spruce budworm Choristoneura fumiferana AFP, including stereo-specific binding and consequential melting and freezing inhibition. The protein binds indirectly to the prism ice face through a linear array of ordered water molecules that are structurally distinct from the ice. Mutation of the ice binding surface disrupts water-ordering and abolishes activity. The adsorption is virtually irreversible, and we confirm the ice growth inhibition is consistent with the Gibbs–Thomson law. DOI: http://dx.doi.org/10.7554/eLife.05142.001 PMID:25951514

  13. Monte Carlo simulation of biological effects of boron neutron capture irradiation with d(14)+Be neutrons in vitro

    SciTech Connect

    Poeller, F.; Sauerwein, W.

    1995-04-01

    It was shown that radiation effects in tumor cells treated with fast neutrons may be increased by the neutron capture reaction {sup 10}B(n,{alpha}){sup 7}Li. The classic approach for macroscopic dosimetry in fast-neutron therapy cannot be applied to the dose in boron neutron capture therapy (BNCT). The effectiveness of BNCT in killing tumor cells depends on the number of {sup 10}B atoms delivered to the tumor, the subcellular distribution of {sup 10}B and the thermal neutron fluence at the site of the tumor. Monte Carlo calculations of the energy dispositions of short-range particles with high LET coming from {sup 10}B disintegrations were performed and compared to the observed biological effects. The simulation allows us to study the influence of the localization of intracellular {sup 10}B in the nucleus, cytoplasm, plasma membrane or extracellular space. The biological response function which describes the probability of the lethal effect produced by a single particle track through the cell nucleus was found by comparing the calculated microscopic dose distribution spectra for single events with the survival observed experimentally. Calculations for a human melanoma cell population treated as a monolayer in the presence or absence of boron with d(14)+Be neutrons will be demonstrated. Two different boron compounds enriched in {sup 10}B were investigated in this study: boric acid (H{sub 3}{sup 10}BO{sub 3}) and p-dihydroxyboryl phenylalanine (BPA). The study shows that a high fraction of BPA enters the cytoplasm while boric acid was found only in the extracellular space. The computer simulations indicate that BPA yields a higher potential effectiveness for inactivation of melanoma cells than boric acid. 52 refs., 9 figs., 3 tabs.

  14. Chemical and biological characterization of products of incomplete combustion from the simulated field burning of agricultural plastic

    SciTech Connect

    Linak, W.P.; Ryan, J.V.; Perry, E.; Williams, R.W.; DeMarini, D.M.

    1989-06-01

    Chemical and biological analyses were performed to characterize products of incomplete combustion emitted during the simulated open field burning of agricultural plastic. A small utility shed equipped with an air delivery system was used to simulate pile burning and forced-air-curtain incineration of a nonhalogenated agricultural plastic that reportedly consisted of polyethylene and carbon black. Emissions were analyzed for combustion gases; volatile, semi-volatile, and particulate organics; and toxic and mutagenic properties. Emission samples, as well as samples of the used (possibly pesticide-contaminated) plastic, were analyzed for the presence of several pesticides to which the plastic may have been exposed. Although a variety of alkanes, alkenes, and aromatic and polycyclic aromatic hydrocarbon (PAH) compounds were identified in the volatile, semi-volatile, and particulate fractions of these emissions, a substantial fraction of higher molecular weight organic material was not identified. No pesticides were identified in either combustion emission samples or dichloromethane washes of the used plastic. When mutagenicity was evaluated by exposing Salmonella bacteria (Ames assay) to whole vapor and vapor/particulate emissions, no toxic or mutagenic effects were observed. However, organic extracts of the particulate samples were moderately mutagenic. This mutagenicity compares approximately to that measured from residential wood heating on a revertant per unit heat release basis. Compared to pile burning, forced air slightly decreased the time necessary to burn a charge of plastic. There was not a substantial difference, however, in the variety or concentrations of organic compounds identified in samples from these two burn conditions. This study highlights the benefits of a combined chemical/biological approach to the characterization of complex, multi-component combustion emissions.

  15. Treatment of non-muscle invasive bladder cancer with Bacillus Calmette–Guerin (BCG): Biological markers and simulation studies

    PubMed Central

    Kiselyov, Alex; Bunimovich-Mendrazitsky, Svetlana; Startsev, Vladimir

    2015-01-01

    Intravesical Bacillus Calmette–Guerin (BCG) vaccine is the preferred first line treatment for non-muscle invasive bladder carcinoma (NMIBC) in order to prevent recurrence and progression of cancer. There is ongoing need for the rational selection of i) BCG dose, ii) frequency of BCG administration along with iii) synergistic adjuvant therapy and iv) a reliable set of biochemical markers relevant to tumor response. In this review we evaluate cellular and molecular markers pertinent to the immunological response triggered by the BCG instillation and respective mathematical models of the treatment. Specific examples of markers include diverse immune cells, genetic polymorphisms, miRNAs, epigenetics, immunohistochemistry and molecular biology ‘beacons’ as exemplified by cell surface proteins, cytokines, signaling proteins and enzymes. We identified tumor associated macrophages (TAMs), human leukocyte antigen (HLA) class I, a combination of Ki-67/CK20, IL-2, IL-8 and IL-6/IL-10 ratio as the most promising markers for both pre-BCG and post-BCG treatment suitable for the simulation studies. The intricate and patient-specific nature of these data warrants the use of powerful multi-parametral mathematical methods in combination with molecular/cellular biology insight and clinical input. PMID:26673853

  16. Simulation of export production and biological pump structure in the South China Sea

    NASA Astrophysics Data System (ADS)

    Ma, Wentao; Chai, Fei; Xiu, Peng; Xue, Huijie; Tian, Jun

    2014-12-01

    The export flux of particulate organic carbon (POC) consumes upwelled dissolved inorganic carbon (DIC), which hinders surplus CO2 being released to the atmosphere. The export flux of POC is therefore crucial to the carbon and biogeochemical cycles. This study aims to model the long-term (1958-2009) variation of export flux and structure of the biological pump in the South China Sea (SCS) using a three-dimensional physical-biogeochemical coupled (ROMS-CoSiNE) model. The modeled POC export flux in the northeastern and north central SCS is high in winter and low in summer, whereas the flux in the central, southwestern and southern SCS varies following a "W" shape: two maxima in winter and summer, and two minima in spring and autumn. The pattern follows the variation of the East Asian monsoon and is consistent with observations. On the interannual scale, export flux is anti-phased with the El Niño-Southern Oscillation such that El Niño (La Niña) conditions correspond to low (high) export flux. Modeled annual mean POC export flux reaches up to 1.95 mmol m-2 day-1, which is underestimated comparing with field observations. The f-ratio is estimated to be ~0.4. The b value of the Martin equation for POC is 1.18±0.03. Remineralization rate of POC is greater than the classical Martin equation but is consistent with its subtropical counterparts. The modeled results indicate that the SCS is a weak source of atmospheric CO2 with a flux estimated at 1.0 mmol m-2 day-1. The modeled results provide an insight of the temporal and spatial variability of the carbon cycle in this monsoon-driven, semi-enclosed basin.

  17. Simulations of a mortality plateau in the sexual Penna model for biological aging

    NASA Astrophysics Data System (ADS)

    Schwämmle, V.; de Oliveira, S. Moss

    2005-09-01

    The Penna model is a strategy to simulate the genetic dynamics of age-structured populations, in which the individual genomes are represented by bit strings. It provides a simple metaphor for the evolutionary process in terms of the mutation accumulation theory. In its original version, an individual dies due to inherited diseases when its current number of accumulated mutations, n , reaches a threshold value T . Since the mean number of diseases increases with age, the probability to die is zero for very young ages (n

  18. Simulation of phytoplankton distribution and variation in the Bering-Chukchi Sea using a 3-D physical-biological model

    NASA Astrophysics Data System (ADS)

    Hu, Haoguo; Wang, Jia; Liu, Hui; Goes, Joaquim

    2016-06-01

    A three-dimensional physical-biological model has been used to simulate seasonal phytoplankton variations in the Bering and Chukchi Seas with a focus on understanding the physical and biogeochemical mechanisms involved in the formation of the Bering Sea Green Belt (GB) and the Subsurface Chlorophyll Maxima (SCM). Model results suggest that the horizontal distribution of the GB is controlled by a combination of light, temperature, and nutrients. Model results indicated that the SCM, frequently seen below the thermocline, exists because of a rich supply of nutrients and sufficient light. The seasonal onset of phytoplankton blooms is controlled by different factors at different locations in the Bering-Chukchi Sea. In the off-shelf central region of the Bering Sea, phytoplankton blooms are regulated by available light. On the Bering Sea shelf, sea ice through its influence on light and temperature plays a key role in the formation of blooms, whereas in the Chukchi Sea, bloom formation is largely controlled by ambient seawater temperatures. A numerical experiment conducted as part of this study revealed that plankton sinking is important for simulating the vertical distribution of phytoplankton and the seasonal formation of the SCM. An additional numerical experiment revealed that sea ice algae account for 14.3-36.9% of total phytoplankton production during the melting season, and it cannot be ignored when evaluating primary productivity in the Arctic Ocean.

  19. A computer simulation approach to quantify the true area and true area compressibility modulus of biological membranes

    SciTech Connect

    Chacón, Enrique; Tarazona, Pedro; Bresme, Fernando

    2015-07-21

    We present a new computational approach to quantify the area per lipid and the area compressibility modulus of biological membranes. Our method relies on the analysis of the membrane fluctuations using our recently introduced coupled undulatory (CU) mode [Tarazona et al., J. Chem. Phys. 139, 094902 (2013)], which provides excellent estimates of the bending modulus of model membranes. Unlike the projected area, widely used in computer simulations of membranes, the CU area is thermodynamically consistent. This new area definition makes it possible to accurately estimate the area of the undulating bilayer, and the area per lipid, by excluding any contributions related to the phospholipid protrusions. We find that the area per phospholipid and the area compressibility modulus features a negligible dependence with system size, making possible their computation using truly small bilayers, involving a few hundred lipids. The area compressibility modulus obtained from the analysis of the CU area fluctuations is fully consistent with the Hooke’s law route. Unlike existing methods, our approach relies on a single simulation, and no a priori knowledge of the bending modulus is required. We illustrate our method by analyzing 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine bilayers using the coarse grained MARTINI force-field. The area per lipid and area compressibility modulus obtained with our method and the MARTINI forcefield are consistent with previous studies of these bilayers.

  20. Reconstruction of complex passageways for simulations of transport phenomena: development of a graphical user interface for biological applications.

    PubMed

    Godo, M N; Morgan, K T; Richardson, R B; Kimbell, J S

    1995-07-01

    Flow of fluids, such as blood, lymph and air, plays a major role in the normal physiology of all living organisms. Within individual organ systems, flow fields may significantly influence the transport of solutes, including nutrients and chemical toxicants, to and from the confining vessel walls (epithelia and endothelia). Computational fluid dynamics (CFD) provides a potentially useful tool for biologists and toxicologists investigating solute disposition in these flow fields in both normal and disease states. Application of CFD is dependent upon generation of accurate representations of the geometry of the system of interest in the form of a computational reconstruction. The present investigations, which were based on studies of the toxicology of inhaled reactive gases in the respiratory tract of rodents, provide computer programs for the generation of finite element meshes from serial tissue cross-sections. These programs, which interface with a commercial finite element fluid dynamics simulation package (FIDAP 7.05, Fluid Dynamics International, Evanston, IL), permit simulation of fluid flow in the complex geometries and local solute mass flux to the vessel walls of biological systems. The use of these programs and their application to studies of respiratory tract toxicology are described. PMID:7587166

  1. A new domain decomposition method with overlapping patches for ultrascale simulations: Application to biological flows

    NASA Astrophysics Data System (ADS)

    Grinberg, L.; Karniadakis, G. E.

    2010-08-01

    We address the failure in scalability of large-scale parallel simulations that are based on (semi-)implicit time-stepping and hence on the solution of linear systems on thousands of processors. We develop a general algorithmic framework based on domain decomposition that removes the scalability limitations and leads to optimal allocation of available computational resources. It is a non-intrusive approach as it does not require modification of existing codes. Specifically, we present here a two-stage domain decomposition method for the Navier-Stokes equations that combines features of discontinuous and continuous Galerkin formulations. At the first stage the domain is subdivided into overlapping patches and within each patch a C0 spectral element discretization (second stage) is employed. Solution within each patch is obtained separately by applying an efficient parallel solver. Proper inter-patch boundary conditions are developed to provide solution continuity, while a Multilevel Communicating Interface (MCI) is developed to provide efficient communication between the non-overlapping groups of processors of each patch. The overall strong scaling of the method depends on the number of patches and on the scalability of the standard solver within each patch. This dual path to scalability provides great flexibility in balancing accuracy with parallel efficiency. The accuracy of the method has been evaluated in solutions of steady and unsteady 3D flow problems including blood flow in the human intracranial arterial tree. Benchmarks on BlueGene/P, CRAY XT5 and Sun Constellation Linux Cluster have demonstrated good performance on up to 96,000 cores, solving up to 8.21B degrees of freedom in unsteady flow problem. The proposed method is general and can be potentially used with other discretization methods or in other applications.

  2. Biological space experiments for the simulation of Martian conditions: UV radiation and Martian soil analogues

    NASA Astrophysics Data System (ADS)

    Rettberg, P.; Rabbow, E.; Panitz, C.; Horneck, G.

    2004-01-01

    The survivability of resistant terrestrial microbes, bacterial spores of Bacillus subtilis, was investigated in the BIOPAN facility of the European Space Agency onboard of Russian Earth-orbiting FOTON satellites (BIOPAN I -III missions). The spores were exposed to different subsets of the extreme environmental parameters in space (vacuum, extraterrestrial solar UV, shielding by protecting materials like artificial meteorites). The results of the three space experiments confirmed the deleterious effects of extraterrestrial solar UV radiation which, in contrast to the UV radiation reaching the surface of the Earth, also contains the very energy-rich, short wavelength UVB and UVC radiation. Thin layers of clay, rock or meteorite material were shown to be only successful in UV-shielding, if they are in direct contact with the spores. On Mars the UV radiation climate is similar to that of the early Earth before the development of a protective ozone layer in the atmosphere by the appearance of the first aerobic photosynthetic bacteria. The interference of Martian soil components and the intense and nearly unfiltered Martian solar UV radiation with spores of B. subtilis will be tested with a new BIOPAN experiment, MARSTOX. Different types of Mars soil analogues will be used to determine on one hand their potential toxicity alone or in combination with solar UV (phototoxicity) and on the other hand their UV protection capability. Two sets of samples will be placed under different cut-off filters used to simulate the UV radiation climate of Mars and Earth. After exposure in space the survival of and mutation induction in the spores will be analyzed at the DLR, together with parallel samples from the corresponding ground control experiment performed in the laboratory. This experiment will provide new insights into the principal limits of life and its adaptation to environmental extremes on Earth or other planets which and will also have implications for the potential for the

  3. Behavioral and biological effects of autonomous versus scheduled mission management in simulated space-dwelling groups

    NASA Astrophysics Data System (ADS)

    Roma, Peter G.; Hursh, Steven R.; Hienz, Robert D.; Emurian, Henry H.; Gasior, Eric D.; Brinson, Zabecca S.; Brady, Joseph V.

    2011-05-01

    Logistical constraints during long-duration space expeditions will limit the ability of Earth-based mission control personnel to manage their astronaut crews and will thus increase the prevalence of autonomous operations. Despite this inevitability, little research exists regarding crew performance and psychosocial adaptation under such autonomous conditions. To this end, a newly-initiated study on crew management systems was conducted to assess crew performance effectiveness under rigid schedule-based management of crew activities by Mission Control versus more flexible, autonomous management of activities by the crews themselves. Nine volunteers formed three long-term crews and were extensively trained in a simulated planetary geological exploration task over the course of several months. Each crew then embarked on two separate 3-4 h missions in a counterbalanced sequence: Scheduled, in which the crews were directed by Mission Control according to a strict topographic and temporal region-searching sequence, and Autonomous, in which the well-trained crews received equivalent baseline support from Mission Control but were free to explore the planetary surface as they saw fit. Under the autonomous missions, performance in all three crews improved (more high-valued geologic samples were retrieved), subjective self-reports of negative emotional states decreased, unstructured debriefing logs contained fewer references to negative emotions and greater use of socially-referent language, and salivary cortisol output across the missions was attenuated. The present study provides evidence that crew autonomy may improve performance and help sustain if not enhance psychosocial adaptation and biobehavioral health. These controlled experimental data contribute to an emerging empirical database on crew autonomy which the international astronautics community may build upon for future research and ultimately draw upon when designing and managing missions.

  4. Biological space experiments for the simulation of Martian conditions: UV radiation and Martian soil analogues.

    PubMed

    Rettberg, P; Rabbow, E; Panitz, C; Horneck, G

    2004-01-01

    The survivability of resistant terrestrial microbes, bacterial spores of Bacillus subtilis, was investigated in the BIOPAN facility of the European Space Agency onboard of Russian Earth-orbiting FOTON satellites (BIOPAN I -III missions). The spores were exposed to different subsets of the extreme environmental parameters in space (vacuum, extraterrestrial solar UV, shielding by protecting materials like artificial meteorites). The results of the three space experiments confirmed the deleterious effects of extraterrestrial solar UV radiation which, in contrast to the UV radiation reaching the surface of the Earth, also contains the very energy-rich, short wavelength UVB and UVC radiation. Thin layers of clay, rock or meteorite material were shown to be only successful in UV-shielding, if they are in direct contact with the spores. On Mars the UV radiation climate is similar to that of the early Earth before the development of a protective ozone layer in the atmosphere by the appearance of the first aerobic photosynthetic bacteria. The interference of Martian soil components and the intense and nearly unfiltered Martian solar UV radiation with spores of B. subtilis will be tested with a new BIOPAN experiment, MARSTOX. Different types of Mars soil analogues will be used to determine on one hand their potential toxicity alone or in combination with solar UV (phototoxicity) and on the other hand their UV protection capability. Two sets of samples will be placed under different cut-off filters used to simulate the UV radiation climate of Mars and Earth. After exposure in space the survival of and mutation induction in the spores will be analyzed at the DLR, together with parallel samples from the corresponding ground control experiment performed in the laboratory. This experiment will provide new insights into the principal limits of life and its adaptation to environmental extremes on Earth or other planets which and will also have implications for the potential for the

  5. Simulated-Physiological Loading Conditions Preserve Biological and Mechanical Properties of Caprine Lumbar Intervertebral Discs in Ex Vivo Culture

    PubMed Central

    Paul, Cornelis P. L.; Zuiderbaan, Hendrik A.; Zandieh Doulabi, Behrouz; van der Veen, Albert J.; van de Ven, Peter M.; Smit, Theo H.; Helder, Marco N.; van Royen, Barend J.; Mullender, Margriet G.

    2012-01-01

    Low-back pain (LBP) is a common medical complaint and associated with high societal costs. Degeneration of the intervertebral disc (IVD) is assumed to be an important causal factor of LBP. IVDs are continuously mechanically loaded and both positive and negative effects have been attributed to different loading conditions. In order to study mechanical loading effects, degeneration-associated processes and/or potential regenerative therapies in IVDs, it is imperative to maintain the IVDs' structural integrity. While in vivo models provide comprehensive insight in IVD biology, an accompanying organ culture model can focus on a single factor, such as loading and may serve as a prescreening model to reduce life animal testing. In the current study we examined the feasibility of organ culture of caprine lumbar discs, with the hypothesis that a simulated-physiological load will optimally preserve IVD properties. Lumbar caprine IVDs (n = 175) were cultured in a bioreactor up to 21 days either without load, low dynamic load (LDL), or with simulated-physiological load (SPL). IVD stiffness was calculated from measurements of IVD loading and displacement. IVD nucleus, inner- and outer annulus were assessed for cell viability, cell density and gene expression. The extracellular matrix (ECM) was analyzed for water, glycosaminoglycan and total collagen content. IVD biomechanical properties did not change significantly with loading conditions. With SPL, cell viability, cell density and gene expression were preserved up to 21 days. Both unloaded and LDL resulted in decreased cell viability, cell density and significant changes in gene expression, yet no differences in ECM content were observed in any group. In conclusion, simulated-physiological loading preserved the native properties of caprine IVDs during a 21-day culture period. The characterization of caprine IVD response to culture in the LDCS under SPL conditions paves the way for controlled analysis of degeneration- and

  6. Rapid MCNP simulation of DNA double strand break (DSB) relative biological effectiveness (RBE) for photons, neutrons, and light ions.

    PubMed

    Stewart, Robert D; Streitmatter, Seth W; Argento, David C; Kirkby, Charles; Goorley, John T; Moffitt, Greg; Jevremovic, Tatjana; Sandison, George A

    2015-11-01

    To account for particle interactions in the extracellular (physical) environment, information from the cell-level Monte Carlo damage simulation (MCDS) for DNA double strand break (DSB) induction has been integrated into the general purpose Monte Carlo N-particle (MCNP) radiation transport code system. The effort to integrate these models is motivated by the need for a computationally efficient model to accurately predict particle relative biological effectiveness (RBE) in cell cultures and in vivo. To illustrate the approach and highlight the impact of the larger scale physical environment (e.g. establishing charged particle equilibrium), we examined the RBE for DSB induction (RBEDSB) of x-rays, (137)Cs γ-rays, neutrons and light ions relative to γ-rays from (60)Co in monolayer cell cultures at various depths in water. Under normoxic conditions, we found that (137)Cs γ-rays are about 1.7% more effective at creating DSB than γ-rays from (60)Co (RBEDSB  =  1.017) whereas 60-250 kV x-rays are 1.1 to 1.25 times more efficient at creating DSB than (60)Co. Under anoxic conditions, kV x-rays may have an RBEDSB up to 1.51 times as large as (60)Co γ-rays. Fission neutrons passing through monolayer cell cultures have an RBEDSB that ranges from 2.6 to 3.0 in normoxic cells, but may be as large as 9.93 for anoxic cells. For proton pencil beams, Monte Carlo simulations suggest an RBEDSB of about 1.2 at the tip of the Bragg peak and up to 1.6 a few mm beyond the Bragg peak. Bragg peak RBEDSB increases with decreasing oxygen concentration, which may create opportunities to apply proton dose painting to help address tumor hypoxia. Modeling of the particle RBE for DSB induction across multiple physical and biological scales has the potential to aid in the interpretation of laboratory experiments and provide useful information to advance the safety and effectiveness of hadron therapy in the treatment of cancer. PMID:26449929

  7. Rapid MCNP simulation of DNA double strand break (DSB) relative biological effectiveness (RBE) for photons, neutrons, and light ions

    NASA Astrophysics Data System (ADS)

    Stewart, Robert D.; Streitmatter, Seth W.; Argento, David C.; Kirkby, Charles; Goorley, John T.; Moffitt, Greg; Jevremovic, Tatjana; Sandison, George A.

    2015-11-01

    To account for particle interactions in the extracellular (physical) environment, information from the cell-level Monte Carlo damage simulation (MCDS) for DNA double strand break (DSB) induction has been integrated into the general purpose Monte Carlo N-particle (MCNP) radiation transport code system. The effort to integrate these models is motivated by the need for a computationally efficient model to accurately predict particle relative biological effectiveness (RBE) in cell cultures and in vivo. To illustrate the approach and highlight the impact of the larger scale physical environment (e.g. establishing charged particle equilibrium), we examined the RBE for DSB induction (RBEDSB) of x-rays, 137Cs γ-rays, neutrons and light ions relative to γ-rays from 60Co in monolayer cell cultures at various depths in water. Under normoxic conditions, we found that 137Cs γ-rays are about 1.7% more effective at creating DSB than γ-rays from 60Co (RBEDSB  =  1.017) whereas 60-250 kV x-rays are 1.1 to 1.25 times more efficient at creating DSB than 60Co. Under anoxic conditions, kV x-rays may have an RBEDSB up to 1.51 times as large as 60Co γ-rays. Fission neutrons passing through monolayer cell cultures have an RBEDSB that ranges from 2.6 to 3.0 in normoxic cells, but may be as large as 9.93 for anoxic cells. For proton pencil beams, Monte Carlo simulations suggest an RBEDSB of about 1.2 at the tip of the Bragg peak and up to 1.6 a few mm beyond the Bragg peak. Bragg peak RBEDSB increases with decreasing oxygen concentration, which may create opportunities to apply proton dose painting to help address tumor hypoxia. Modeling of the particle RBE for DSB induction across multiple physical and biological scales has the potential to aid in the interpretation of laboratory experiments and provide useful information to advance the safety and effectiveness of hadron therapy in the treatment of cancer.

  8. [The specific features of the damage to the non-biological and biological simulators of the human body inflicted by the shots from a 9.0 mm pneumatic rifle].

    PubMed

    Raizberg, S A; Makarov, L Iu; Lorents, A S

    2015-01-01

    The objective of the present work was to study the specific constructional features of a 9.0 mm pneumatic rifle designed to use three types of bullets differing in the head shape. Also, the morphological signs of the injuries inflicted by such bullets that can serve as the prerequisites for objective differentiation of the damages are considered. The study revealed peculiarities of experimental damage to the non-biological (plasticine blocks) and biological (bio-mannequins) simulators of homogeneous human tissues inflicted by the shots from the pneumatic rifle from different distances. PMID:26036065

  9. The effect of anaesthetics on the properties of a lipid membrane in the biologically relevant phase: a computer simulation study.

    PubMed

    Fábián, Balázs; Darvas, Mária; Picaud, Sylvain; Sega, Marcello; Jedlovszky, Pál

    2015-06-14

    Molecular dynamics simulations of the fully hydrated neat dipalmitoylphosphatidylcholine (DPPC) membrane as well as DPPC membranes containing four different general anaesthetic molecules, namely chloroform, halothane, diethyl ether and enflurane, have been simulated at two different pressures, i.e., at 1 bar and 1000 bar, at the temperature of 310 K. At this temperature the model used in this study is known to be in the biologically most relevant liquid crystalline (Lα) phase. To find out which properties of the membrane might possibly be related to the molecular mechanism of anaesthesia, we have been looking for properties that change in the same way in the presence of any general anaesthetic molecule, and change in the opposite way by the increase of pressure. This way, we have ruled out the density distribution of various groups along the membrane normal axis, orientation of the lipid heads and tails, self-association of the anaesthetics, as well as the local order of the lipid tails as possible molecular reasons of anaesthesia. On the other hand, we have found that the molecular surface area, and hence also the molecular volume of the membrane, is increased by the presence of any anaesthetic molecule, and decreased by the pressure, in accordance with the more than half a century old critical volume hypothesis. We have also found that anaesthetic molecules prefer two different positions along the membrane normal axis, namely the middle of the membrane and the outer edge of the hydrocarbon region, close to the polar headgroups. The increase of pressure is found to decrease the former, and increase the latter preference, and hence it might also be related to the pressure reversal of anaesthesia. PMID:25975364

  10. A counterpoint between computer simulations and biological experiments to train new members of a laboratory of physiological sciences.

    PubMed

    Ozu, Marcelo; Dorr, Ricardo A; Gutiérrez, Facundo; Politi, M Teresa; Toriano, Roxana

    2012-12-01

    When new members join a working group dedicated to scientific research, several changes occur in the group's dynamics. From a teaching point of view, a subsequent challenge is to develop innovative strategies to train new staff members in creative thinking, which is the most complex and abstract skill in the cognitive domain according to Bloom's revised taxonomy. In this sense, current technological and digital advances offer new possibilities in the field of education. Computer simulation and biological experiments can be used together as a combined tool for teaching and learning sometimes complex physiological and biophysical concepts. Moreover, creativity can be thought of as a social process that relies on interactions among staff members. In this regard, the acquisition of cognitive abilities coexists with the attainment of other skills from psychomotor and affective domains. Such dynamism in teaching and learning stimulates teamwork and encourages the integration of members of the working group. A practical example, based on the teaching of biophysical subjects such as osmosis, solute transport, and membrane permeability, which are crucial in understanding the physiological concept of homeostasis, is presented. PMID:23209017

  11. An Ecosystem Model for the Simulation of Physical and Biological Oceanic Processes-IDAPAK User's Guide and Applications

    NASA Technical Reports Server (NTRS)

    McClain, Charles R.; Arrigo, Kevin; Murtugudde, Ragu; Signorini, Sergio R.; Tai, King-Sheng

    1998-01-01

    This TM describes the development, testing, and application of a 4-component (phytoplankton, zooplankton, nitrate, and ammonium) ecosystem model capable of simulating oceanic biological processes. It also reports and documents an in-house software package (Interactive Data Analysis Package - IDAPAK) for interactive data analysis of geophysical fields, including those related to the forcing, verification, and analysis of the ecosystem model. Two regions were studied in the Pacific: the Warm Pool (WP) in the Equatorial Pacific (165 deg. E at the equator) and at Ocean Weather Station P (OWS P) in the Northeast Pacific (50 deg. N, 145 deg. W). The WP results clearly indicate that the upwelling at 100 meters correlates well with surface blooms. The upwelling events in late 1987 and 1990 produced dramatic increases in the surface layer values of all 4 ecosystem components, whereas the spring-summer deep mixing events, do not seem to incur a significant response in any of the ecosystem quantities. The OWS P results show that the monthly profiles of temperature, the annual cycles of solar irradiance, and 0- to 50-m integrated nitrate accurately reproduce observed values. Annual primary production is 190 gC/m(exp 2)/yr, which is consistent with recent observations but is much greater than earlier estimates.

  12. Simulated influence of postweaning production system on performance of different biological types of cattle: I. Estimation of model parameters.

    PubMed

    Williams, C B; Bennett, G L; Keele, J W

    1995-03-01

    Breed parameters for a computer model that simulated differences in the composition of empty-body gain of beef cattle, resulting from differences in postweaning level of nutrition that are not associated with empty BW, were estimated for 17 biological types of cattle (steers from F1 crosses of 16 sire breeds [Hereford, Angus, Jersey, South Devon, Limousin, Simmental, Charolais, Red Poll, Brown Swiss, Gelbvieh, Maine Anjou, Chianina, Brahman, Sahiwal, Pinzgauer, and Tarentaise] mated to Hereford and Angus dams). One value for the maximum fractional growth rate of fat-free matter (KMAX) was estimated and used across all breed types. Mature fat-free matter (FFMmat) was estimated from data on mature cows for each of the 17 breed types. Breed type values for a fattening parameter (THETA) were estimated from growth and composition data at slaughter on steers of the 17 breed types, using the previously estimated constant KMAX and breed values for FFMmat. For each breed type, THETA values were unique for given values of KMAX, FFMmat, and composition at slaughter. The results showed that THETA was most sensitive to KMAX and had similar sensitivity to FFMmat and composition at slaughter. Values for THETA were most sensitive for breed types with large THETA values (Chianina, Charolais, and Limousin crossbred steers) and least sensitive for breed types with small THETA values (purebred Angus, crossbred Jersey, and Red Poll steers).(ABSTRACT TRUNCATED AT 250 WORDS) PMID:7607999

  13. Transport behavior of surrogate biological warfare agents in a simulated landfill: effect of leachate recirculation and water infiltration.

    PubMed

    Saikaly, Pascal E; Hicks, Kristin; Barlaz, Morton A; de Los Reyes, Francis L

    2010-11-15

    An understanding of the transport behavior of biological warfare (BW) agents in landfills is required to evaluate the suitability of landfills for the disposal of building decontamination residue (BDR) following a bioterrorist attack on a building. Surrogate BW agents, Bacillus atrophaeus spores and Serratia marcescens, were spiked into simulated landfill reactors that were filled with synthetic building debris (SBD) and operated for 4 months with leachate recirculation or water infiltration. Quantitative polymerase chain reaction (Q-PCR) was used to monitor surrogate transport. In the leachate recirculation reactors, <10% of spiked surrogates were eluted in leachate over 4 months. In contrast, 45% and 31% of spiked S. marcescens and B. atrophaeus spores were eluted in leachate in the water infiltration reactors. At the termination of the experiment, the number of retained cells and spores in SBD was measured over the depth of the reactor. Less than 3% of the total spiked S. marcescens cells and no B. atrophaeus spores were detected in SBD. These results suggest that significant fractions of the spiked surrogates were strongly attached to SBD. PMID:20973546

  14. BioDMET: a physiologically based pharmacokinetic simulation tool for assessing proposed solutions to complex biological problems.

    PubMed

    Graf, John F; Scholz, Bernhard J; Zavodszky, Maria I

    2012-02-01

    We developed a detailed, whole-body physiologically based pharmacokinetic (PBPK) modeling tool for calculating the distribution of pharmaceutical agents in the various tissues and organs of a human or animal as a function of time. Ordinary differential equations (ODEs) represent the circulation of body fluids through organs and tissues at the macroscopic level, and the biological transport mechanisms and biotransformations within cells and their organelles at the molecular scale. Each major organ in the body is modeled as composed of one or more tissues. Tissues are made up of cells and fluid spaces. The model accounts for the circulation of arterial and venous blood as well as lymph. Since its development was fueled by the need to accurately predict the pharmacokinetic properties of imaging agents, BioDMET is more complex than most PBPK models. The anatomical details of the model are important for the imaging simulation endpoints. Model complexity has also been crucial for quickly adapting the tool to different problems without the need to generate a new model for every problem. When simpler models are preferred, the non-critical compartments can be dynamically collapsed to reduce unnecessary complexity. BioDMET has been used for imaging feasibility calculations in oncology, neurology, cardiology, and diabetes. For this purpose, the time concentration data generated by the model is inputted into a physics-based image simulator to establish imageability criteria. These are then used to define agent and physiology property ranges required for successful imaging. BioDMET has lately been adapted to aid the development of antimicrobial therapeutics. Given a range of built-in features and its inherent flexibility to customization, the model can be used to study a variety of pharmacokinetic and pharmacodynamic problems such as the effects of inter-individual differences and disease-states on drug pharmacokinetics and pharmacodynamics, dosing optimization, and inter

  15. Simulation of CNT-AFM tip based on finite element analysis for targeted probe of the biological cell

    NASA Astrophysics Data System (ADS)

    Yousefi, Amin Termeh; Mahmood, Mohamad Rusop; Miyake, Mikio; Ikeda, Shoichiro

    2016-07-01

    Carbon nanotubes (CNTs) are potentially ideal tips for atomic force microscopy (AFM) due to the robust mechanical properties, nano scale diameter and also their ability to be functionalized by chemical and biological components at the tip ends. This contribution develops the idea of using CNTs as an AFM tip in computational analysis of the biological cell's. Finite element analysis employed for each section and displacement of the nodes located in the contact area was monitored by using an output database (ODB). This reliable integration of CNT-AFM tip process provides a new class of high performance nanoprobes for single biological cell analysis.

  16. Systems Chemical Biology

    PubMed Central

    Oprea, Tudor I.; Tropsha, Alexander; Faulon, Jean-Loup; Rintoul, Mark D.

    2009-01-01

    The increasing availability of data related to genes, proteins and their modulation by small molecules, paralleled by the emergence of simulation tools in systems biology, has provided a vast amount of biological information. However, there is a critical need to develop cheminformatics tools that can integrate chemical knowledge with these biological databases, with the goal of creating systems chemical biology. PMID:17637771

  17. Training Quantitative Thinkers by Using Spreadsheets as Simulation Drivers for Biology Classes: Selective Predation Effect on Prey Gene Pool.

    ERIC Educational Resources Information Center

    Porter, Tom

    1996-01-01

    Describes the use of a spreadsheet in running a hands-on prey/predator simulation that enables students to see the effect of selection pressure on one allele in a gene pool. Discusses setting up and running the simulation, class discussion issues, exploring assumptions, and extensions. (JRH)

  18. Investigating Student Perceptions of Knowledge Acquisition within a Role-Play Simulation of the Convention on Biological Diversity

    ERIC Educational Resources Information Center

    Schnurr, Matthew A.; De Santo, Elizabeth M.; Green, Amanda D.; Taylor, Alanna

    2015-01-01

    This article investigates the particular mechanisms through which a role-play simulation impacts student perceptions of knowledge acquisition. Longitudinal data were mobilized in the form of quantitative and qualitative surveys to examine whether the simulation succeeded in increasing knowledge around both content and skills. It then delves deeper…

  19. Simulated effects of dam removal on water temperatures along the Klamath River, Oregon and California, using 2010 Biological Opinion flow requirements

    USGS Publications Warehouse

    Risley, John C.; Brewer, Scott J.; Perry, Russell W.

    2012-01-01

    Computer model simulations were run to determine the effects of dam removal on water temperatures along the Klamath River, located in south-central Oregon and northern California, using flow requirements defined in the 2010 Biological Opinion of the National Marine Fisheries Service. A one-dimensional, daily averaged water temperature model (River Basin Model-10) developed by the U.S. Environmental Protection Agency Region 10, Seattle, Washington, was used in the analysis. This model had earlier been configured and calibrated for the Klamath River by the U.S. Geological Survey for the U.S. Department of the Interior, Klamath Secretarial Determination to simulate the effects of dam removal on water temperatures for current (2011) and future climate change scenarios. The analysis for this report was performed outside of the scope of the Klamath Secretarial Determination process at the request of the Bureau of Reclamation Technical Services Office, Denver, Colorado.For this analysis, two dam scenarios were simulated: “dams in” and “dams out.” In the “dams in” scenario, existing dams in the Klamath River were kept in place. In the “dams out” scenario, the river was modeled as a natural stream, without the J.C. Boyle, Copco1, Copco2, and Iron Gate Dams, for the entire simulation period. Output from the two dam scenario simulations included daily water temperatures simulated at 29 locations for a 50-year period along the Klamath River between river mile 253 (downstream of Link River Dam) and the Pacific Ocean. Both simulations used identical flow requirements, formulated in the 2010 Biological Opinion, and identical climate conditions based on the period 1961–2009.Simulated water temperatures from January through June at almost all locations between J.C. Boyle Reservoir and the Pacific Ocean were higher for the “dams out” scenario than for the “dams in” scenario. The simulated mean monthly water temperature increase was highest [1.7–2

  20. Improving Students' Understanding and Perception of Cell Theory in School Biology Using a Computer-Based Instruction Simulation Program

    ERIC Educational Resources Information Center

    Kiboss, Joel; Wekesa, Eric; Ndirangu, Mwangi

    2006-01-01

    A survey by the Kenya National Examination Council (KNEC) revealed that students' academic performance and interest in secondary school biology has been generally poor. This has been attributed to the current methods of instruction and the lack of instructional resources amenable to the study and proper understanding of such complex areas as cell…

  1. Effectiveness of a Computer-Mediated Simulations Program in School Biology on Pupils' Learning Outcomes in Cell Theory

    ERIC Educational Resources Information Center

    Kiboss, Joel K.; Ndirangu, Mwangi; Wekesa, Eric W.

    2004-01-01

    Biology knowledge and understanding is important not only for the conversion of the loftiest dreams into reality for a better life of individuals but also for preparing secondary pupils for such fields as agriculture, medicine, biotechnology, and genetic engineering. But a recent study has revealed that many aspects of school science (biology…

  2. And So It Grows: Using a Computer-Based Simulation of a Population Growth Model to Integrate Biology & Mathematics

    ERIC Educational Resources Information Center

    Street, Garrett M.; Laubach, Timothy A.

    2013-01-01

    We provide a 5E structured-inquiry lesson so that students can learn more of the mathematics behind the logistic model of population biology. By using models and mathematics, students understand how population dynamics can be influenced by relatively simple changes in the environment.

  3. Simulation of reaction diffusion processes over biologically relevant size and time scales using multi-GPU workstations

    PubMed Central

    Hallock, Michael J.; Stone, John E.; Roberts, Elijah; Fry, Corey; Luthey-Schulten, Zaida

    2014-01-01

    Simulation of in vivo cellular processes with the reaction-diffusion master equation (RDME) is a computationally expensive task. Our previous software enabled simulation of inhomogeneous biochemical systems for small bacteria over long time scales using the MPD-RDME method on a single GPU. Simulations of larger eukaryotic systems exceed the on-board memory capacity of individual GPUs, and long time simulations of modest-sized cells such as yeast are impractical on a single GPU. We present a new multi-GPU parallel implementation of the MPD-RDME method based on a spatial decomposition approach that supports dynamic load balancing for workstations containing GPUs of varying performance and memory capacity. We take advantage of high-performance features of CUDA for peer-to-peer GPU memory transfers and evaluate the performance of our algorithms on state-of-the-art GPU devices. We present parallel e ciency and performance results for simulations using multiple GPUs as system size, particle counts, and number of reactions grow. We also demonstrate multi-GPU performance in simulations of the Min protein system in E. coli. Moreover, our multi-GPU decomposition and load balancing approach can be generalized to other lattice-based problems. PMID:24882911

  4. Site Alteration Effects from Rocket Exhaust Impingement During a Simulated Viking Mars Landing. Part 2: Chemical and Biological Site Alteration

    NASA Technical Reports Server (NTRS)

    Husted, R. R.; Smith, I. D.; Fennessey, P. V.

    1977-01-01

    Chemical and biological alteration of a Mars landing site was investigated experimentally and analytically. The experimental testing was conducted using a specially designed multiple nozzle configuration consisting of 18 small bell nozzles. The chemical test results indicate that an engine using standard hydrazine fuel will contaminate the landing site with ammonia (50-500ppm), nitrogen (5-50ppm), aniline (0.01-0.5ppm), hydrogen cyanide (0.01-0.5ppm), and water. A purified fuel, with impurities (mostly aniline) reduced by a factor of 50-100, limits the amount of hydrogen cyanide and aniline to below detectable limits for the Viking science investigations and leaves the amounts of ammonia, nitrogen, and water in the soil unchanged. The large amounts of ammonia trapped in the soil will make interpretation of the organic analysis investigation results more difficult. The biological tests indicate that the combined effects of plume gases, surface heating, surface erosion, and gas composition resulting from the retrorockets will not interfere with the Viking biology investigation.

  5. Real-Time Agent-Based Modeling Simulation with in-situ Visualization of Complex Biological Systems

    PubMed Central

    Seekhao, Nuttiiya; Shung, Caroline; JaJa, Joseph; Mongeau, Luc; Li-Jessen, Nicole Y. K.

    2016-01-01

    We present an efficient and scalable scheme for implementing agent-based modeling (ABM) simulation with In Situ visualization of large complex systems on heterogeneous computing platforms. The scheme is designed to make optimal use of the resources available on a heterogeneous platform consisting of a multicore CPU and a GPU, resulting in minimal to no resource idle time. Furthermore, the scheme was implemented under a client-server paradigm that enables remote users to visualize and analyze simulation data as it is being generated at each time step of the model. Performance of a simulation case study of vocal fold inflammation and wound healing with 3.8 million agents shows 35× and 7× speedup in execution time over single-core and multi-core CPU respectively. Each iteration of the model took less than 200 ms to simulate, visualize and send the results to the client. This enables users to monitor the simulation in real-time and modify its course as needed. PMID:27547508

  6. A novel modeling and simulation technique of photo--thermal interactions between lasers and living biological tissues undergoing multiple changes in phase.

    PubMed

    Dua, Rajan; Chakraborty, Suman

    2005-06-01

    Knowledge of heat transfer in biological bodies has many therapeutic applications involving either raising or lowering of temperature, and often requires precise monitoring of the spatial distribution of thermal histories that are produced during a treatment protocol. Extremes of temperature into the freezing and burning ranges are useful in surgical procedures for selective killing and/or removal of target tissues. For example, the primary objective of hyperthermia is to raise the temperature of the diseased tissue to a therapeutic value, typically 41- 44 degrees C, and then thermally destroy it. The present paper therefore aims to develop a mathematical model for effective simulation of photo--thermal interactions between laser rays and biological tissues. In particular, damage of biological tissues when subjected to single point laser diathermy is numerically investigated using a unique enthalpy-based approach for modeling multiple phase change, (namely, melting of fat and vaporization of water content of the tissues) and the associated release/absorption of latent heat in conjunction with unsteady state heat conduction mechanisms. The governing equations of bio-heat transfer coupled with initial and boundary conditions are solved using a finite volume approach in conjunction with line by a line tri-diagonal matrix algorithm (TDMA) solver. Temperature responses of tissues subject to laser heating are quantitatively investigated in detail using the present model, and the resultant solutions are expected to be immensely useful in a variety of Bio-thermal practices in medicine and surgery. PMID:15767117

  7. Simulation of the 1979 spring bloom in the Mid-Atlantic Bight - A coupled physical/biological/optical model

    NASA Technical Reports Server (NTRS)

    Gregg, Watson W.; Walsh, John J.

    1992-01-01

    A coupled physical/biological/optical model is developed for studies of phytoplankton variability in the spring 1979 Mid-Atlantic Bight, as observed by CZCS imagery. The model incorporates advection, mixing, sinking, growth as a function of light, temperature, nutrient availability, and death as a function of ingestion. It produced chlorophyll concentrations within the first attenuated depth within 1 standard deviation of CZCS imagery on large scale. The primary production estimates obtained using this model were within reasonable agreement with those measured in situ.

  8. Computational simulation and biological studies on 3-(2-(2-hydroxybenzoyl)hydrazono)-N-(pyridine-2-yl)butanamide complexes

    NASA Astrophysics Data System (ADS)

    Ibrahim, K. M.; Zaky, R. R.; Gomaa, E. A.; Yasin, L. A.

    2015-12-01

    A number of Cu(II), Co(II), Ni(II), Cd(II) and Hg complexes with 3-(2-(2-hydroxybenzoyl)hydrazono)-N-(pyridine-2-yl)butanamide were synthesized. The structures were elucidated by elemental and thermal analysis, as well as spectroscopic techniques (1H NMR, IR, UV-visible, MS) and physical measurements (magnetic susceptibility and molar conductance). The IR and 1H NMR data suggested that H2SHAH acted as a tridentate and/or tetradentate ligand. The electronic spectrum plus magnetic moments suggesting octahedral geometry of all isolated complexes except [Cu(HSHAH)Cl] complex has square planner structure. The kinetic and thermodynamic parameters of the Ni(II) and Cu(II) complexes were measured using the Coats-Redfern approach. The DFT used to confirm the geometry of the isolated compounds. Also, the association and formation constants of Ni(II), Co(II) and Cu(II) ions in mixed solvent at 298.15 K were intended by employing electrical conductance. The biological activity (antimicrobial, antioxidant & cytotoxic) were carried out on the prepared compounds. The Cd(II) complex has the most potent biological activity among all the other compounds.

  9. Fate and biological effects of silver, titanium dioxide, and C60 (fullerene) nanomaterials during simulated wastewater treatment processes.

    PubMed

    Wang, Yifei; Westerhoff, Paul; Hristovski, Kiril D

    2012-01-30

    As engineered nanomaterials (NMs) become used in industry and commerce their loading to sewage will increase. In this research, sequencing batch reactors (SBRs) were operated with hydraulic (HRT) and sludge (SRT) retention times representative of full-scale biological WWTPs for several weeks. Under environmentally relevant NM loadings and biomass concentrations, NMs had negligible effects on ability of the wastewater bacteria to biodegrade organic material, as measured by chemical oxygen demand (COD). Carboxy-terminated polymer coated silver nanoparticles (fn-Ag) were removed less effectively (88% removal) than hydroxylated fullerenes (fullerols; >90% removal), nano TiO(2) (>95% removal) or aqueous fullerenes (nC(60); >95% removal). Experiments conducted over 4 months with daily loadings of nC(60) showed that nC(60) removal from solution depends on the biomass concentration. Under conditions representative of most suspended growth biological WWTPs (e.g., activated sludge), most of the NMs will accumulate in biosolids rather than in liquid effluent discharged to surface waters. Significant fractions of fn-Ag were associated with colloidal material which suggests that efficient particle separation processes (sedimentation or filtration) could further improve removal of NM from effluent. PMID:22154869

  10. Virtual Electrode Recording Tool for EXtracellular potentials (VERTEX): comparing multi-electrode recordings from simulated and biological mammalian cortical tissue.

    PubMed

    Tomsett, Richard J; Ainsworth, Matt; Thiele, Alexander; Sanayei, Mehdi; Chen, Xing; Gieselmann, Marc A; Whittington, Miles A; Cunningham, Mark O; Kaiser, Marcus

    2015-07-01

    Local field potentials (LFPs) sampled with extracellular electrodes are frequently used as a measure of population neuronal activity. However, relating such measurements to underlying neuronal behaviour and connectivity is non-trivial. To help study this link, we developed the Virtual Electrode Recording Tool for EXtracellular potentials (VERTEX). We first identified a reduced neuron model that retained the spatial and frequency filtering characteristics of extracellular potentials from neocortical neurons. We then developed VERTEX as an easy-to-use Matlab tool for simulating LFPs from large populations (>100,000 neurons). A VERTEX-based simulation successfully reproduced features of the LFPs from an in vitro multi-electrode array recording of macaque neocortical tissue. Our model, with virtual electrodes placed anywhere in 3D, allows direct comparisons with the in vitro recording setup. We envisage that VERTEX will stimulate experimentalists, clinicians, and computational neuroscientists to use models to understand the mechanisms underlying measured brain dynamics in health and disease. PMID:24863422

  11. Quality of random number generators significantly affects results of Monte Carlo simulations for organic and biological systems

    PubMed Central

    Click, Timothy H.; Kaminski, George A.; Liu, Aibing B.

    2010-01-01

    We have simulated pure liquid butane, methanol and hydrated alanine polypeptide with the Monte Carlo technique using three kinds of random number generators - the standard Linear Congruential Generator (LCG), a modification of the LCG with additional randomization used in the BOSS software, and the “Mersenne Twister” generator by Matsumoto and Nishimura. While using the latter two random number generators leads to reasonably similar physical features, the LCG produces a significant different results. For the pure fluids, a noticeable expansion occurs. Using the original LCG on butane yields a molecular volume of 171.4 Å3 per molecule compared to ca. 163.6–163.9 Å3 for the other two generators, a deviation of about 5%. For methanol, the LCG produces an average volume of 86.3 Å3 per molecule, which is about 24% higher than the 68.8–70.2 Å3 obtained with the random number generator in BOSS and the generator by Matsumoto and Nishimura. In case of the hydrated tridecaalanine peptide, the volume and energy tend to be noticeably greater with the LCG than with the BOSS (modified LCG) random number generator. For the simulated hydrated extended conformation of tridecaalanine, the difference in volume reached ca. 87%. The uniformity and periodicity of the generators do not seem to play the crucial role in these phenomena. We conclude that it is important to test a random number generator by modeling a system such as the pure liquid methanol with a well-established force field before routinely employing it in Monte Carlo simulations. PMID:20734313

  12. Using Simulation to Interpret a Discrete Time Survival Model in a Complex Biological System: Fertility and Lameness in Dairy Cows

    PubMed Central

    Hudson, Christopher D.; Huxley, Jonathan N.; Green, Martin J.

    2014-01-01

    The ever-growing volume of data routinely collected and stored in everyday life presents researchers with a number of opportunities to gain insight and make predictions. This study aimed to demonstrate the usefulness in a specific clinical context of a simulation-based technique called probabilistic sensitivity analysis (PSA) in interpreting the results of a discrete time survival model based on a large dataset of routinely collected dairy herd management data. Data from 12,515 dairy cows (from 39 herds) were used to construct a multilevel discrete time survival model in which the outcome was the probability of a cow becoming pregnant during a given two day period of risk, and presence or absence of a recorded lameness event during various time frames relative to the risk period amongst the potential explanatory variables. A separate simulation model was then constructed to evaluate the wider clinical implications of the model results (i.e. the potential for a herd’s incidence rate of lameness to influence its overall reproductive performance) using PSA. Although the discrete time survival analysis revealed some relatively large associations between lameness events and risk of pregnancy (for example, occurrence of a lameness case within 14 days of a risk period was associated with a 25% reduction in the risk of the cow becoming pregnant during that risk period), PSA revealed that, when viewed in the context of a realistic clinical situation, a herd’s lameness incidence rate is highly unlikely to influence its overall reproductive performance to a meaningful extent in the vast majority of situations. Construction of a simulation model within a PSA framework proved to be a very useful additional step to aid contextualisation of the results from a discrete time survival model, especially where the research is designed to guide on-farm management decisions at population (i.e. herd) rather than individual level. PMID:25101997

  13. Regional-scale simulations of fungal spore aerosols using an emission parameterization adapted to local measurements of fluorescent biological aerosol particles

    NASA Astrophysics Data System (ADS)

    Hummel, M.; Hoose, C.; Gallagher, M.; Healy, D. A.; Huffman, J. A.; O'Connor, D.; Pöschl, U.; Pöhlker, C.; Robinson, N. H.; Schnaiter, M.; Sodeau, J. R.; Stengel, M.; Toprak, E.; Vogel, H.

    2015-06-01

    Fungal spores as a prominent type of primary biological aerosol particles (PBAP) have been incorporated into the COSMO-ART (Consortium for Small-scale Modelling-Aerosols and Reactive Trace gases) regional atmospheric model. Two literature-based emission rates for fungal spores derived from fungal spore colony counts and chemical tracer measurements were used as a parameterization baseline for this study. A third, new emission parameterization for fluorescent biological aerosol particles (FBAP) was adapted to field measurements from four locations across Europe. FBAP concentrations can be regarded as a lower estimate of total PBAP concentrations. Size distributions of FBAP often show a distinct mode at approx. 3 μm, corresponding to a diameter range characteristic for many fungal spores. Previous studies for several locations have suggested that FBAP are in many cases dominated by fungal spores. Thus, we suggest that simulated FBAP and fungal spore concentrations obtained from the three different emission parameterizations can be compared to FBAP measurements. The comparison reveals that simulated fungal spore concentrations based on literature emission parameterizations are lower than measured FBAP concentrations. In agreement with the measurements, the model results show a diurnal cycle in simulated fungal spore concentrations, which may develop partially as a consequence of a varying boundary layer height between day and night. Temperature and specific humidity, together with leaf area index (LAI), were chosen to drive the new emission parameterization which is fitted to the FBAP observations. The new parameterization results in similar root mean square errors (RMSEs) and correlation coefficients compared to the FBAP observations as the previously existing fungal spore emission parameterizations, with some improvements in the bias. Using the new emission parameterization on a model domain covering western Europe, FBAP in the lowest model layer comprise a

  14. Catabolite regulation analysis of Escherichia coli for acetate overflow mechanism and co-consumption of multiple sugars based on systems biology approach using computer simulation.

    PubMed

    Matsuoka, Yu; Shimizu, Kazuyuki

    2013-10-20

    It is quite important to understand the basic principle embedded in the main metabolism for the interpretation of the fermentation data. For this, it may be useful to understand the regulation mechanism based on systems biology approach. In the present study, we considered the perturbation analysis together with computer simulation based on the models which include the effects of global regulators on the pathway activation for the main metabolism of Escherichia coli. Main focus is the acetate overflow metabolism and the co-fermentation of multiple carbon sources. The perturbation analysis was first made to understand the nature of the feed-forward loop formed by the activation of Pyk by FDP (F1,6BP), and the feed-back loop formed by the inhibition of Pfk by PEP in the glycolysis. Those together with the effect of transcription factor Cra caused by FDP level affected the glycolysis activity. The PTS (phosphotransferase system) acts as the feed-back system by repressing the glucose uptake rate for the increase in the glucose uptake rate. It was also shown that the increased PTS flux (or glucose consumption rate) causes PEP/PYR ratio to be decreased, and EIIA-P, Cya, cAMP-Crp decreased, where cAMP-Crp in turn repressed TCA cycle and more acetate is formed. This was further verified by the detailed computer simulation. In the case of multiple carbon sources such as glucose and xylose, it was shown that the sequential utilization of carbon sources was observed for wild type, while the co-consumption of multiple carbon sources with slow consumption rates were observed for the ptsG mutant by computer simulation, and this was verified by experiments. Moreover, the effect of a specific gene knockout such as Δpyk on the metabolic characteristics was also investigated based on the computer simulation. PMID:23850830

  15. Sensitivity of coded aperture Raman spectroscopy to analytes beneath turbid biological tissue and tissue-simulating phantoms

    PubMed Central

    Maher, Jason R.; Matthews, Thomas E.; Reid, Ashley K.; Katz, David F.; Wax, Adam

    2014-01-01

    Abstract. Traditional slit-based spectrometers have an inherent trade-off between spectral resolution and throughput that can limit their performance when measuring diffuse sources such as light returned from highly scattering biological tissue. Recently, multielement fiber bundles have been used to effectively measure diffuse sources, e.g., in the field of spatially offset Raman spectroscopy, by remapping the source (or some region of the source) into a slit shape for delivery to the spectrometer. Another approach is to change the nature of the instrument by using a coded entrance aperture, which can increase throughput without sacrificing spectral resolution. In this study, two spectrometers, one with a slit-based entrance aperture and the other with a coded aperture, were used to measure Raman spectra of an analyte as a function of the optical properties of an overlying scattering medium. Power-law fits reveal that the analyte signal is approximately proportional to the number of transport mean free paths of the scattering medium raised to a power of −0.47 (coded aperture instrument) or −1.09 (slit-based instrument). These results demonstrate that the attenuation in signal intensity is more pronounced for the slit-based instrument and highlight the scattering regimes where coded aperture instruments can provide an advantage over traditional slit-based spectrometers. PMID:25371979

  16. Monte Carlo simulation of parameter confidence intervals for non-linear regression analysis of biological data using Microsoft Excel.

    PubMed

    Lambert, Ronald J W; Mytilinaios, Ioannis; Maitland, Luke; Brown, Angus M

    2012-08-01

    This study describes a method to obtain parameter confidence intervals from the fitting of non-linear functions to experimental data, using the SOLVER and Analysis ToolPaK Add-In of the Microsoft Excel spreadsheet. Previously we have shown that Excel can fit complex multiple functions to biological data, obtaining values equivalent to those returned by more specialized statistical or mathematical software. However, a disadvantage of using the Excel method was the inability to return confidence intervals for the computed parameters or the correlations between them. Using a simple Monte-Carlo procedure within the Excel spreadsheet (without recourse to programming), SOLVER can provide parameter estimates (up to 200 at a time) for multiple 'virtual' data sets, from which the required confidence intervals and correlation coefficients can be obtained. The general utility of the method is exemplified by applying it to the analysis of the growth of Listeria monocytogenes, the growth inhibition of Pseudomonas aeruginosa by chlorhexidine and the further analysis of the electrophysiological data from the compound action potential of the rodent optic nerve. PMID:21764476

  17. New Methods of Simulation of Mn(II) EPR Spectra: Single Crystals, Polycrystalline and Amorphous (Biological) Materials

    NASA Astrophysics Data System (ADS)

    Misra, Sushil K.

    Biological systems exhibit properties of amorphous materials. The Mn(II) ion in amorphous materials is characterized by distributions of spin-Hamiltonian parameters around mean values. It has a certain advantage over other ions, being one of the most abundant elements on the earth. The extent to which living organisms utilize manganese varies from one organism to the other. There is a fairly high concentration of the Mn(II) ion in green plants, which use it in the O2 evolution reaction of photosynthesis (Sauer, 1980). Structure-reactivity relationships in Mn(II)-O2 complexes are given in a review article by Coleman and Taylor (1980). Manganese is a trace requirement in animal nutrition; highly elevated levels of manganese in the diet can be toxic, probably because of an interference with iron homeostasis (Underwood, 1971). On the other hand, animals raised with a dietary deficiency of manganese exhibit severe abnormalities in connective tissue; these problems have been attributed to the obligatory role of Mn(II) in mucopolysaccharide metabolism (Leach, 1971). Mn(II) has been detected unequivocally in living organisms.

  18. The Use of Multiscale Molecular Simulations in Understanding a Relationship between the Structure and Function of Biological Systems of the Brain: The Application to Monoamine Oxidase Enzymes

    PubMed Central

    Vianello, Robert; Domene, Carmen; Mavri, Janez

    2016-01-01

    HIGHLIGHTS Computational techniques provide accurate descriptions of the structure and dynamics of biological systems, contributing to their understanding at an atomic level.Classical MD simulations are a precious computational tool for the processes where no chemical reactions take place.QM calculations provide valuable information about the enzyme activity, being able to distinguish among several mechanistic pathways, provided a carefully selected cluster model of the enzyme is considered.Multiscale QM/MM simulation is the method of choice for the computational treatment of enzyme reactions offering quantitative agreement with experimentally determined reaction parameters.Molecular simulation provide insight into the mechanism of both the catalytic activity and inhibition of monoamine oxidases, thus aiding in the rational design of their inhibitors that are all employed and antidepressants and antiparkinsonian drugs. Aging society and therewith associated neurodegenerative and neuropsychiatric diseases, including depression, Alzheimer's disease, obsessive disorders, and Parkinson's disease, urgently require novel drug candidates. Targets include monoamine oxidases A and B (MAOs), acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and various receptors and transporters. For rational drug design it is particularly important to combine experimental synthetic, kinetic, toxicological, and pharmacological information with structural and computational work. This paper describes the application of various modern computational biochemistry methods in order to improve the understanding of a relationship between the structure and function of large biological systems including ion channels, transporters, receptors, and metabolic enzymes. The methods covered stem from classical molecular dynamics simulations to understand the physical basis and the time evolution of the structures, to combined QM, and QM/MM approaches to probe the chemical mechanisms of enzymatic

  19. The Use of Multiscale Molecular Simulations in Understanding a Relationship between the Structure and Function of Biological Systems of the Brain: The Application to Monoamine Oxidase Enzymes.

    PubMed

    Vianello, Robert; Domene, Carmen; Mavri, Janez

    2016-01-01

    HIGHLIGHTS Computational techniques provide accurate descriptions of the structure and dynamics of biological systems, contributing to their understanding at an atomic level.Classical MD simulations are a precious computational tool for the processes where no chemical reactions take place.QM calculations provide valuable information about the enzyme activity, being able to distinguish among several mechanistic pathways, provided a carefully selected cluster model of the enzyme is considered.Multiscale QM/MM simulation is the method of choice for the computational treatment of enzyme reactions offering quantitative agreement with experimentally determined reaction parameters.Molecular simulation provide insight into the mechanism of both the catalytic activity and inhibition of monoamine oxidases, thus aiding in the rational design of their inhibitors that are all employed and antidepressants and antiparkinsonian drugs. Aging society and therewith associated neurodegenerative and neuropsychiatric diseases, including depression, Alzheimer's disease, obsessive disorders, and Parkinson's disease, urgently require novel drug candidates. Targets include monoamine oxidases A and B (MAOs), acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and various receptors and transporters. For rational drug design it is particularly important to combine experimental synthetic, kinetic, toxicological, and pharmacological information with structural and computational work. This paper describes the application of various modern computational biochemistry methods in order to improve the understanding of a relationship between the structure and function of large biological systems including ion channels, transporters, receptors, and metabolic enzymes. The methods covered stem from classical molecular dynamics simulations to understand the physical basis and the time evolution of the structures, to combined QM, and QM/MM approaches to probe the chemical mechanisms of enzymatic

  20. Landfill leachate characterization for simulation of biological treatment with Activated Sludge Model No. 1 and Activated Sludge Model No. 3.

    PubMed

    Galleguillos, Marcelo; Vasel, Jean-Luc

    2011-01-01

    Landfill leachates can be characterized correctly in terms of Activated Sludge Model No. 1 (ASM1) and Activated Sludge Model No. 3 (ASM3) variables. The wastewater characterization of leachate from a Luxembourg landfill was based on a physical-chemical method combined with a BOD analysis for the COD fractions and on standard analysis for forms of nitrogen. The results show important differences compared with municipal wastewater. High amounts of organic matter with low biodegradability were found, as well as a high concentration of ammonium nitrogen. Based on average values, a generic ASM characterization is proposed for landfill leachates. It can be directly employed in the early stages of the simulation of landfill leachate treatment with activated sludge models. PMID:21970168

  1. Dynamics of Nucleic Acid/Cationic Polymer Complexation and Disassembly under Biologically Simulated Conditions Using In Situ Atomic Force Microscopy

    PubMed Central

    Shim, Min Suk; Wang, Xi; Ragan, Regina; Kwon, Young Jik

    2010-01-01

    Elucidating dynamic morphological changes of gene-carrying vectors and their nucleic acid release under varying intracellular conditions has been a technical challenge. Atomic force microscopy (AFM) was employed to observe nucleic acid/polymer polyplexes under endosomal and reducible cytosolic conditions. Both ketalized (acid-degradable) and unmodified (non-degradable) polyethylenimine (PEI) in linear and branched forms were used to prepare plasmid DNA- or siRNA-complexing polyplexes. Then, the polyplexes’ complexation and disassembly were observed by in situ AFM in various differentially changing buffers that represent intracellular conditions. Results demonstrated obvious morphological destruction of DNA/ketalized linear PEI (KL-PEI) polyplexes under mildly acidic endosomal conditions, while no morphological changes were observed by DNA/ketalized branched PEI (KB-PEI) under the same conditions. In addition, siRNA was more efficiently dissociated from KL-PEI than KB-PEI under the same conditions. Non-degradable PEI did not show any evidence that DNA or siRNA was released. Anionic biomacromolecules (e.g., heparan sulfate), which was hypothesized to dissociate nucleic acids from cationic polymers, did not successfully disassemble polyplexes but appeared to be adsorbed on cationic polymers. The in situ AFM results combined with in vitro cellular transfection and gene silencing indicated that efficient endosomal escape of plasmid DNA in a compact polyplex form is required for efficient gene expression. On the contrary, rapid dissociation of siRNA from its cationic carrier is crucial for efficient gene silencing. The findings of this study may provide new insightful information for designing stimuli-responsive nonviral gene vectors as well as expanding tools for investigating nonviral vectors in nano scales under biologically inspired conditions. PMID:20803694

  2. Optoacoustic temperature monitoring during HIFU impact on biological tissues: ex vivo study and numerical simulations of 2D temperature reconstruction

    NASA Astrophysics Data System (ADS)

    Nikitin, Sergey; Khokhlova, Tatiana; Pelivanov, Ivan

    2012-02-01

    Dependencies of the optoacoustic (OA) transformation efficiency on tissue temperature were obtained for the application in OA temperature monitoring during thermal therapies. Accurate measurement of the OA signal amplitude versus temperature was performed in different ex-vivo tissues in the temperature range 25°C - 80°C. The investigated tissues were selected to represent different structural components: chicken breast (skeletal muscle), porcine lard (fatty tissue) and porcine liver (richly perfused tissue). Backward mode of the OA signal detection and a narrow probe laser beam were used in the experiments to avoid the influence of changes in light scattering with tissue coagulation on the OA signal amplitude. Measurements were performed in heating and cooling regimes. Characteristic behavior of the OA signal amplitude temperature dependences in different temperature ranges were described in terms of changes in different structural components of the tissue samples. Finally, numerical simulation of the OA temperature monitoring with a linear transducers array was performed to demonstrate the possibility of real-time temperature mapping.

  3. Computational Fluid Dynamic Simulations of Maternal Circulation: Wall Shear Stress in the Human Placenta and Its Biological Implications

    PubMed Central

    Lecarpentier, E.; Bhatt, M.; Bertin, G. I.; Deloison, B.; Salomon, L. J.; Deloron, P.; Fournier, T.; Barakat, A. I.; Tsatsaris, V.

    2016-01-01

    Introduction In the human placenta the maternal blood circulates in the intervillous space (IVS). The syncytiotrophoblast (STB) is in direct contact with maternal blood. The wall shear stress (WSS) exerted by the maternal blood flow on the STB has not been evaluated. Our objective was to determine the physiological WSS exerted on the surface of the STB during the third trimester of pregnancy. Material and Methods To gain insight into the shear stress levels that the STB is expected to experience in vivo, we have formulated three different computational models of varying levels of complexity that reflect different physical representations of the IVS. Computations of the flow fields in all models were performed using the CFD module of the finite element code COMSOL Multiphysics 4.4. The mean velocity of maternal blood in the IVS during the third trimester was measured in vivo with dynamic MRI (0.94±0.14 mm.s-1). To investigate if the in silico results are consistent with physiological observations, we studied the cytoadhesion of human parasitized (Plasmodium falciparum) erythrocytes to primary human STB cultures, in flow conditions with different WSS values. Results The WSS applied to the STB is highly heterogeneous in the IVS. The estimated average values are relatively low (0.5±0.2 to 2.3±1.1 dyn.cm-2). The increase of WSS from 0.15 to 5 dyn.cm-2 was associated with a significant decrease of infected erythrocyte cytoadhesion. No cytoadhesion of infected erythrocytes was observed above 5 dyn.cm-2 applied for one hour. Conclusion Our study provides for the first time a WSS estimation in the maternal placental circulation. In spite of high maternal blood flow rates, the average WSS applied at the surface of the chorionic villi is low (<5 dyn.cm-2). These results provide the basis for future physiologically-relevant in vitro studies of the biological effects of WSS on the STB. PMID:26815115

  4. Direct and real-time quantification of tenofovir release from pH-sensitive microparticles into simulated biological fluids using 1H-NMR

    PubMed Central

    Oyler, Nathan A.; Youan, Bi-Botti C.

    2014-01-01

    In vitro drug release evaluation is a very important step toward the quality control of nano- or micro-particular drug delivery systems. However, most quantitative techniques such as HPLC requires a dialysis membrane to separate the released free drug from these delivery systems, thus are not capable of direct detection and real-time quantification of the drug release. This study describes for the first time, a rapid, specific, and direct method for the real-time quantification of in vitro tenofovir (TNF) release from pH-sensitive microparticles using a Varian 400 MHZ 1H nuclear magnetic resonance (1H-NMR) spectrometer. Various analytical performance parameters such as linearity, precision, accuracy, limit of quantification (LOQ), limit of detection (LOD), and robustness were validated according to International Conference on Harmonization (ICH) guidelines. The in vitro release of TNF from microparticles in both simulated vaginal fluid (VFS) and the mixture (VSFS) of VFS and simulated semen fluid (SFS) was monitored and quantified in real-time using 1H-NMR. The capability of real-time quantification of in vitro drug release from microparticles not only provides a more accurate prediction of its biological behavior in vivo, but is also independent of potential interference from the dialysis membrane. PMID:24765652

  5. Impact of hypobaric hypoxia in pressurized cabins of simulated long-distance flights on the 24 h patterns of biological variables, fatigue, and clinical status.

    PubMed

    Coste, Olivier; Van Beers, Pascal; Touitou, Yvan

    2007-01-01

    Long-distance flights can cause a number of clinical problems in both passengers and crewmembers. Jet lag as well as mild hypoxia resulting from incomplete cabin pressurization could contribute to these problems. The objective of this study was to assess, using a chronobiological approach, the clinical impact of diurnal hypobaric, hypoxic exposure on fatigue and other common symptoms encountered during high-altitude exposure and to measure changes in blood chemistry (i.e., plasma creatinine, urea, uric acid, sodium, calcium, phosphorus, glycemia, and lipids). Fourteen healthy, diurnally active (from 07:00 to 23:00 h) male volunteers, aged 23 to 39 yrs, spent 8.5 h in a hypobaric chamber (08:00 to 16:30 h), at a simulated altitude of 8,000 ft (2,438 m). This was followed by an additional 8.5 h of study four weeks later at a simulated altitude of 12,000 ft (3,658 m). Clinical data were collected every 2 h between 08:00 and 18:00 h, and biological variables were assayed every 2 h over two (control and hypoxic-exposure) 24 h cycles. Clinical symptoms were more frequent with the 12,000 ft exposure. Wide interindividual variability was observed in the clinical tolerance to prolonged hypobaric hypoxia. The 24 h profiles of most biochemical variables were significantly altered at each altitude, with changes in mean plasma levels and a tendency toward phase delay, except for uric acid, which showed a phase advance. Changes in appetite mainly occurred with the simulated 12,000 ft exposure and may have been associated with changes in the postprandial glycemia profile. Finally, though the observed biochemical changes were significant, their clinical relevance must be clarified in studies involving actual long-distance flights. PMID:18075804

  6. How the spontaneous insertion of amphiphilic imidazolium-based cations changes biological membranes: a molecular simulation study.

    PubMed

    Lim, Geraldine S; Jaenicke, Stephan; Klähn, Marco

    2015-11-21

    The insertion of 1-octyl-3-methylimidazolium cations (OMIM(+)) from a diluted aqueous ionic liquid (IL) solution into a model of a bacterial cell membrane is investigated. Subsequently, the mutual interactions of cations inside the membrane and their combined effect on membrane properties are derived. The ionic liquid solution and the membrane model are simulated using molecular dynamics in combination with empirical force fields. A high propensity of OMIM(+) for membrane insertion is observed, with a cation concentration at equilibrium inside the membrane 47 times larger than in the solvent. Once inserted, cations exhibit a weak effective attraction inside the membrane at a distance of 1.3 nm. At this free energy minimum, negatively charged phosphates of the phospholipids are sandwiched between two OMIM(+) to form energetically favorable OMIM(+)-phosphate-OMIM(+) types of coordination. The cation-cation association free energy is 5.9 kJ mol(-1), whereas the activation barrier for dissociation is 10.1 kJ mol(-1). Subsequently, OMIM(+) are inserted into the leaflet of the membrane bilayer that represents the extracellular side. The cations are evenly distributed with mutual cation distances according to the found optimum distance of 1.3 nm. Because of the short length of the cation alkyl chains compared to lipid fatty acids, voids are generated in the hydrophobic core of the membrane. These voids disorder the fatty acids, because they enable fatty acids to curl into these empty spaces and also cause a thinning of the membrane by 0.6 nm. Additionally, the membrane density increases at its center. The presence of OMIM(+) in the membrane facilitates the permeation of small molecules such as ammonia through the membrane, which is chosen as a model case for small polar solutes. The permeability coefficient of the membrane with respect to ammonia increases substantially by a factor of seven. This increase is caused by a reduction of the involved free energy barriers

  7. Structure and effect of ocean biology-induced heating (OBH) in the tropical Pacific, diagnosed from a hybrid coupled model simulation

    NASA Astrophysics Data System (ADS)

    Zhang, Rong-Hua

    2015-02-01

    Recent modeling studies have demonstrated that ocean biology plays a significant role in modulating the climate over the tropical Pacific through its effect on the vertical distribution of sunlight in the upper ocean, which can be simply represented by penetration depth (Hp). Previously, remotely sensed ocean color data have been used to derive an empirical model to depict interannual Hp variability (H'p) in the region. The derived H'p model is then incorporated into a hybrid coupled model (HCM) of the tropical Pacific to parameterize ocean biology-induced heating (OBH) effects. In this paper, outputs from the HCM simulations are diagnosed to reveal the structure and variability of OBH terms that are directly influenced by Hp and the depth (Hm) of the mixed layer (ML), including the penetrative solar radiation flux out of the ML (Qpen), the fraction absorbed within the ML (Qabs), and the related time rate of change of the ML temperature (Rsr). Coherent relationships are found among interannual variations in Hp, Hm, Qpen, Qabs and Rsr, with geographical dependence. It is found that Hp tends to have largest interannual variations over the western-central equatorial Pacific where its effects on Qpen are out of phase with those of Hm during ENSO cycles. It is further demonstrated that Qpen is a field whose interannual variability is significantly enhanced by H'p in the western-central equatorial region; the resultant differential heating in the vertical between the ML and subsurface layers acts to modulate the thermal stratification, the stability, vertical mixing and entrainment in the upper ocean. These induced ocean processes further affect sea surface temperatures in the equatorial Pacific.

  8. Biological Threats

    MedlinePlus

    ... Thunderstorms & Lightning Tornadoes Tsunamis Volcanoes Wildfires Main Content Biological Threats Biological agents are organisms or toxins that ... Centers for Disease Control and Prevention . Before a Biological Threat Unlike an explosion, a biological attack may ...

  9. Computational Systems Chemical Biology

    PubMed Central

    Oprea, Tudor I.; May, Elebeoba E.; Leitão, Andrei; Tropsha, Alexander

    2013-01-01

    There is a critical need for improving the level of chemistry awareness in systems biology. The data and information related to modulation of genes and proteins by small molecules continue to accumulate at the same time as simulation tools in systems biology and whole body physiologically-based pharmacokinetics (PBPK) continue to evolve. We called this emerging area at the interface between chemical biology and systems biology systems chemical biology, SCB (Oprea et al., 2007). The overarching goal of computational SCB is to develop tools for integrated chemical-biological data acquisition, filtering and processing, by taking into account relevant information related to interactions between proteins and small molecules, possible metabolic transformations of small molecules, as well as associated information related to genes, networks, small molecules and, where applicable, mutants and variants of those proteins. There is yet an unmet need to develop an integrated in silico pharmacology / systems biology continuum that embeds drug-target-clinical outcome (DTCO) triplets, a capability that is vital to the future of chemical biology, pharmacology and systems biology. Through the development of the SCB approach, scientists will be able to start addressing, in an integrated simulation environment, questions that make the best use of our ever-growing chemical and biological data repositories at the system-wide level. This chapter reviews some of the major research concepts and describes key components that constitute the emerging area of computational systems chemical biology. PMID:20838980

  10. A human-phantom coupling experiment and a dispersive simulation model for investigating the variation of dielectric properties of biological tissues.

    PubMed

    Gomez-Tames, Jose; Fukuhara, Yuto; He, Siyu; Saito, Kazuyuki; Ito, Koichi; Yu, Wenwei

    2015-06-01

    Variation of the dielectric properties of tissues could happen due to aging, moisture of the skin, muscle denervation, and variation of blood flow by temperature. Several studies used burst-modulated alternating stimulation to improve activation and comfort by reducing tissue impedance as a possible mechanism to generate muscle activation with less energy. The study of the effect of dielectric properties of biological tissues in nerve activation presents a fundamental problem, which is the difficulty of systematically changing the morphological factors and dielectric properties of the subjects under study. We tackle this problem by using a simulation and an experimental study. The experimental study is a novel method that combines a fat tissue-equivalent phantom, with known and adjustable dielectric properties, with the human thigh. In this way, the dispersion of the tissue under study could be modified to observe its effects systematically in muscle activation. We observed that, to generate a given amount of muscle or nerve activation under conditions of decreased impedance, the magnitude of the current needs to be increased while the magnitude of the voltage needs to be decreased. PMID:25909642

  11. Biological effect of dose distortion by fiducial markers in spot-scanning proton therapy with a limited number of fields: A simulation study

    SciTech Connect

    Matsuura, Taeko; Maeda, Kenichiro; Sutherland, Kenneth; Takayanagi, Taisuke; Shimizu, Shinichi; Takao, Seishin; Miyamoto, Naoki; Nihongi, Hideaki; Toramatsu, Chie; Nagamine, Yoshihiko; Fujimoto, Rintaro; Suzuki, Ryusuke; Ishikawa, Masayori; Umegaki, Kikuo; Shirato, Hiroki

    2012-09-15

    Purpose: In accurate proton spot-scanning therapy, continuous target tracking by fluoroscopic x ray during irradiation is beneficial not only for respiratory moving tumors of lung and liver but also for relatively stationary tumors of prostate. Implanted gold markers have been used with great effect for positioning the target volume by a fluoroscopy, especially for the cases of liver and prostate with the targets surrounded by water-equivalent tissues. However, recent studies have revealed that gold markers can cause a significant underdose in proton therapy. This paper focuses on prostate cancer and explores the possibility that multiple-field irradiation improves the underdose effect by markers on tumor-control probability (TCP). Methods: A Monte Carlo simulation was performed to evaluate the dose distortion effect. A spherical gold marker was placed at several characteristic points in a water phantom. The markers were with two different diameters of 2 and 1.5 mm, both visible on fluoroscopy. Three beam arrangements of single-field uniform dose (SFUD) were examined: one lateral field, two opposite lateral fields, and three fields (two opposite lateral fields + anterior field). The relative biological effectiveness (RBE) was set to 1.1 and a dose of 74 Gy (RBE) was delivered to the target of a typical prostate size in 37 fractions. The ratios of TCP to that without the marker (TCP{sub r}) were compared with the parameters of the marker sizes, number of fields, and marker positions. To take into account the dependence of biological parameters in TCP model, {alpha}/{beta} values of 1.5, 3, and 10 Gy (RBE) were considered. Results: It was found that the marker of 1.5 mm diameter does not affect the TCPs with all {alpha}/{beta} values when two or more fields are used. On the other hand, if the marker diameter is 2 mm, more than two irradiation fields are required to suppress the decrease in TCP from TCP{sub r} by less than 3%. This is especially true when multiple

  12. The Utility of the Swine Model to Assess Biological Rhythms and Their Characteristics during Different Stages of Residence in a Simulated Intensive Care Unit: A Pilot Study.

    PubMed

    Leyden, Katrina N; Hanneman, Sandra K; Padhye, Nikhil S; Smolensky, Michael H; Kang, Duck-Hee; Chow, Diana Shu-Lian

    2015-01-01

    The purpose of this pilot study was to explore the utility of the mammalian swine model under simulated intensive care unit (sICU) conditions and mechanical ventilation (MV) for assessment of the trajectory of circadian rhythms of sedation requirement, core body temperature (CBT), pulmonary mechanics (PM) and gas exchange (GE). Data were collected prospectively with an observational time-series design to describe and compare circadian rhythms of selected study variables in four swine mechanically ventilated for up to seven consecutive days. We derived the circadian (total variance explained by rhythms of τ between 20 and 28 h)/ultradian (total variance explained by rhythms of τ between 1 and <20 h) bandpower ratio to assess the robustness of circadian rhythms, and compare findings between the early (first 3 days) and late (subsequent days) sICU stay. All pigs exhibited statistically significant circadian rhythms (τ between 20 and 28 h) in CBT, respiratory rate and peripheral oxygen saturation, but circadian rhythms were detected less frequently for sedation requirement, spontaneous minute volume, arterial oxygen tension, arterial carbon dioxide tension and arterial pH. Sedation did not appear to mask the circadian rhythms of CBT, PM and GE. Individual subject observations were more informative than group data, and provided preliminary evidence that (a) circadian rhythms of multiple variables are lost or desynchronized in mechanically ventilated subjects, (b) robustness of circadian rhythm varies with subject morbidity and (c) healthier pigs develop more robust circadian rhythm profiles over time in the sICU. Comparison of biological rhythm profiles among sICU subjects with similar severity of illness is needed to determine if the results of this pilot study are reproducible. Identification of consistent patterns may provide insight into subject morbidity and timing of such therapeutic interventions as weaning from MV. PMID:26204131

  13. The Utility of the Swine Model to Assess Biological Rhythms and Their Characteristics during Different Stages of Residence in a Simulated Intensive Care Unit: A Pilot Study

    PubMed Central

    Leyden, Katrina N.; Hanneman, Sandra K.; Padhye, Nikhil S.; Smolensky, Michael H.; Kang, Duck-Hee; Chow, Diana Shu-Lian

    2016-01-01

    The purpose of this pilot study was to explore the utility of the mammalian swine model under simulated intensive care unit (sICU) conditions and mechanical ventilation for assessment of the trajectory of circadian rhythms of sedation requirement, core body temperature (CBT), pulmonary mechanics (PM), and gas exchange (GE). Data were collected prospectively with an observational time-series design to describe and compare circadian rhythms of selected study variables in four swine mechanically ventilated for up to 7 consecutive days. We derived the circadian (total variance explained by rhythms of τ between 20–28 h)/ultradian (total variance explained by rhythms of τ between 1 to <20 h) bandpower ratio to assess the robustness of circadian rhythms, and compare findings between the early (first 3 days) and late (subsequent days) sICU stay. All pigs exhibited statistically significant circadian rhythms (τ between 20–28 h) in CBT, respiratory rate, and peripheral oxygen saturation, but circadian rhythms were detected less frequently for sedation requirement, spontaneous minute volume, arterial oxygen tension, arterial carbon dioxide tension, and arterial pH. Sedation did not appear to mask the circadian rhythms of CBT, PM, and GE. Individual subject observations were more informative than group data, and provided preliminary evidence that (a) circadian rhythms of multiple variables are lost or desynchronized in mechanically ventilated subjects, (b) robustness of circadian rhythm varies with subject morbidity, and (c) healthier pigs develop more robust circadian rhythm profiles over time in the sICU. Comparison of biological rhythm profiles among sICU subjects with similar severity of illness is needed to determine if the results of this pilot study are reproducible. Identification of consistent patterns may provide insight into subject morbidity and timing of such therapeutic interventions as weaning from mechanical ventilation. PMID:26204131

  14. Simulating Science

    ERIC Educational Resources Information Center

    Markowitz, Dina; Holt, Susan

    2011-01-01

    Students use manipulative models and small-scale simulations that promote learning of complex biological concepts. The authors have developed inexpensive wet-lab simulations and manipulative models for "Diagnosing Diabetes," "A Kidney Problem?" and "A Medical Mystery." (Contains 5 figures and 3 online resources.)

  15. Biological Technicians

    MedlinePlus

    ... Biological technicians typically need a bachelor’s degree in biology or a closely related field. It is important ... Biological technicians typically need a bachelor’s degree in biology or a closely related field. It is important ...

  16. Modeling complexity in biology

    NASA Astrophysics Data System (ADS)

    Louzoun, Yoram; Solomon, Sorin; Atlan, Henri; Cohen, Irun. R.

    2001-08-01

    Biological systems, unlike physical or chemical systems, are characterized by the very inhomogeneous distribution of their components. The immune system, in particular, is notable for self-organizing its structure. Classically, the dynamics of natural systems have been described using differential equations. But, differential equation models fail to account for the emergence of large-scale inhomogeneities and for the influence of inhomogeneity on the overall dynamics of biological systems. Here, we show that a microscopic simulation methodology enables us to model the emergence of large-scale objects and to extend the scope of mathematical modeling in biology. We take a simple example from immunology and illustrate that the methods of classical differential equations and microscopic simulation generate contradictory results. Microscopic simulations generate a more faithful approximation of the reality of the immune system.

  17. Biological Filters.

    ERIC Educational Resources Information Center

    Klemetson, S. L.

    1978-01-01

    Presents the 1978 literature review of wastewater treatment. The review is concerned with biological filters, and it covers: (1) trickling filters; (2) rotating biological contractors; and (3) miscellaneous reactors. A list of 14 references is also presented. (HM)

  18. Biological Agents

    MedlinePlus

    ... to Z Index Contact Us FAQs What's New Biological Agents This page requires that javascript be enabled ... and Health Topics A-Z Index What's New Biological agents include bacteria, viruses, fungi, other microorganisms and ...

  19. Computer Simulation of Embryonic Systems: What can a virtual embryo teach us about developmental toxicity? (LA Conference on Computational Biology & Bioinformatics)

    EPA Science Inventory

    This presentation will cover work at EPA under the CSS program for: (1) Virtual Tissue Models built from the known biology of an embryological system and structured to recapitulate key cell signals and responses; (2) running the models with real (in vitro) or synthetic (in silico...

  20. [Biological weapons].

    PubMed

    Kerwat, K; Becker, S; Wulf, H; Densow, D

    2010-08-01

    Biological weapons are weapons of mass destruction that use pathogens (bacteria, viruses) or the toxins produced by them to target living organisms or to contaminate non-living substances. In the past, biological warfare has been repeatedly used. Anthrax, plague and smallpox are regarded as the most dangerous biological weapons by various institutions. Nowadays it seems quite unlikely that biological warfare will be employed in any military campaigns. However, the possibility remains that biological weapons may be used in acts of bioterrorism. In addition all diseases caused by biological weapons may also occur naturally or as a result of a laboratory accident. Risk assessment with regard to biological danger often proves to be difficult. In this context, an early identification of a potentially dangerous situation through experts is essential to limit the degree of damage. PMID:20717866

  1. Pathogenetic validation of the use of biological protective agents and early treatment in cases of radiation injury simulating radiation effects under space flight conditions

    NASA Technical Reports Server (NTRS)

    Rogozkin, V. D.; Varteres, V.; Sabo, L.; Groza, N.; Nikolov, I.

    1974-01-01

    In considering a radiation safety system for space flights, the various measures to protect man against radiation include drug prophylaxis. At the present time a great deal of experimental material has been accumulated on the prevention and treatment of radiation injuries. Antiradiation effectiveness has been established for sulfur- and nitrogen-containing substances, auxins, cyanides, polynucleotides, mucopolysaccharides, lipopolysaccharides, aminosaccharides, synthetic polymers, vitamins, hormones, amino acids and other compounds which can be divided into two basic groups - biological and chemical protective agents.

  2. Systems Biology

    SciTech Connect

    Wiley, H S.

    2006-06-01

    The biology revolution over the last 50 years has been driven by the ascendancy of molecular biology. This was enthusiastically embraced by most biologists because it took us into increasingly familiar territory. It took mysterious processes, such as the replication of genetic material and assigned them parts that could be readily understood by the human mind. When we think of ''molecular machines'' as being the underlying basis of life, we are using a paradigm derived from everyday experience. However, the price that we paid was a relentless drive towards reductionism and the attendant balkanization of biology. Now along comes ''systems biology'' that promises us a solution to the problem of ''knowing more and more about less and less''. Unlike molecular biology, systems biology appears to be taking us into unfamiliar intellectual territory, such as statistics, mathematics and computer modeling. Not surprisingly, systems biology has met with widespread skepticism and resistance. Why do we need systems biology anyway and how does this new area of research promise to change the face of biology in the next couple of decades?

  3. Noise in biological circuits

    SciTech Connect

    Simpson, Michael L; Allen, Michael S.; Cox, Chris D.; Dar, Roy D.; Karig, David K; McCollum, James M.; Cooke, John F

    2009-01-01

    Noise biology focuses on the sources, processing, and biological consequences of the inherent stochastic fluctuations in molecular transitions or interactions that control cellular behavior. These fluctuations are especially pronounced in small systems where the magnitudes of the fluctuations approach or exceed the mean value of the molecular population. Noise biology is an essential component of nanomedicine where the communication of information is across a boundary that separates small synthetic and biological systems that are bound by their size to reside in environments of large fluctuations. Here we review the fundamentals of the computational, analytical, and experimental approaches to noise biology. We review results that show that the competition between the benefits of low noise and those of low population has resulted in the evolution of genetic system architectures that produce an uneven distribution of stochasticity across the molecular components of cells and, in some cases, use noise to drive biological function. We review the exact and approximate approaches to gene circuit noise analysis and simulation, and reviewmany of the key experimental results obtained using flow cytometry and time-lapse fluorescent microscopy. In addition, we consider the probative value of noise with a discussion of using measured noise properties to elucidate the structure and function of the underlying gene circuit. We conclude with a discussion of the frontiers of and significant future challenges for noise biology.

  4. Is synthetic biology mechanical biology?

    PubMed

    Holm, Sune

    2015-12-01

    A widespread and influential characterization of synthetic biology emphasizes that synthetic biology is the application of engineering principles to living systems. Furthermore, there is a strong tendency to express the engineering approach to organisms in terms of what seems to be an ontological claim: organisms are machines. In the paper I investigate the ontological and heuristic significance of the machine analogy in synthetic biology. I argue that the use of the machine analogy and the aim of producing rationally designed organisms does not necessarily imply a commitment to mechanical biology. The ideal of applying engineering principles to biology is best understood as expressing recognition of the machine-unlikeness of natural organisms and the limits of human cognition. The paper suggests an interpretation of the identification of organisms with machines in synthetic biology according to which it expresses a strategy for representing, understanding, and constructing living systems that are more machine-like than natural organisms. PMID:26205204

  5. Biology Notes.

    ERIC Educational Resources Information Center

    School Science Review, 1982

    1982-01-01

    Presents procedures, exercises, demonstrations, and information on a variety of biology topics including labeling systems, biological indicators of stream pollution, growth of lichens, reproductive capacity of bulbous buttercups, a straw balance to measure transpiration, interaction of fungi, osmosis, and nitrogen fixation and crop production. (DC)

  6. Biology Notes.

    ERIC Educational Resources Information Center

    School Science Review, 1978

    1978-01-01

    Presents experiments, demonstrations, activities and ideas relating to various fields of biology to be used in biology courses in secondary schools. Among those experiments presented are demonstrating the early stages of ferns and mosses and simple culture methods for fern prothalli. (HM)

  7. Biology Notes.

    ERIC Educational Resources Information Center

    School Science Review, 1983

    1983-01-01

    Describes laboratory procedures, demonstrations, and classroom activities/materials, including chi-square tests on a microcomputer, an integrated biology game, microscope slides of leaf stomata, culturing soil nematodes, technique for watering locust egg-laying tubes, hazards of biological chemicals (such as benzene, benzidene, calchicine,…

  8. Biology Notes.

    ERIC Educational Resources Information Center

    School Science Review, 1982

    1982-01-01

    Describes laboratory procedures, demonstrations, and classroom activities/materials, including use of dwarf cichlids (fishes) in secondary school biology, teaching edge effects on stomatal diffusion, computer program on effects of selection on gene frequencies, biological oxidation/reduction reactions, short cuts with Drosophila, computer program…

  9. Spectrally-resolved fluorescence cross sections of aerosolized biological live agents and simulants using five excitation wavelengths in a BSL-3 laboratory.

    PubMed

    Pan, Yong-Le; Hill, Steven C; Santarpia, Joshua L; Brinkley, Kelly; Sickler, Todd; Coleman, Mark; Williamson, Chatt; Gurton, Kris; Felton, Melvin; Pinnick, Ronald G; Baker, Neal; Eshbaugh, Jonathan; Hahn, Jerry; Smith, Emily; Alvarez, Ben; Prugh, Amber; Gardner, Warren

    2014-04-01

    A system for measuring spectrally-resolved fluorescence cross sections of single bioaerosol particles has been developed and employed in a biological safety level 3 (BSL-3) facility at Edgewood Chemical and Biological Center (ECBC). It is used to aerosolize the slurry or solution of live agents and surrogates into dried micron-size particles, and to measure the fluorescence spectra and sizes of the particles one at a time. Spectrally-resolved fluorescence cross sections were measured for (1) bacterial spores: Bacillus anthracis Ames (BaA), B. atrophaeus var. globigii (BG) (formerly known as Bacillus globigii), B. thuringiensis israelensis (Bti), B. thuringiensis kurstaki (Btk), B. anthracis Sterne (BaS); (2) vegetative bacteria: Escherichia coli (E. coli), Pantoea agglomerans (Eh) (formerly known as Erwinia herbicola), Yersinia rohdei (Yr), Yersinia pestis CO92 (Yp); and (3) virus preparations: Venezuelan equine encephalitis TC83 (VEE) and the bacteriophage MS2. The excitation wavelengths were 266 nm, 273 nm, 280 nm, 365 nm and 405 nm. PMID:24718194

  10. Qgui: A high-throughput interface for automated setup and analysis of free energy calculations and empirical valence bond simulations in biological systems.

    PubMed

    Isaksen, Geir Villy; Andberg, Tor Arne Heim; Åqvist, Johan; Brandsdal, Bjørn Olav

    2015-07-01

    Structural information and activity data has increased rapidly for many protein targets during the last decades. In this paper, we present a high-throughput interface (Qgui) for automated free energy and empirical valence bond (EVB) calculations that use molecular dynamics (MD) simulations for conformational sampling. Applications to ligand binding using both the linear interaction energy (LIE) method and the free energy perturbation (FEP) technique are given using the estrogen receptor (ERα) as a model system. Examples of free energy profiles obtained using the EVB method for the rate-limiting step of the enzymatic reaction catalyzed by trypsin are also shown. In addition, we present calculation of high-precision Arrhenius plots to obtain the thermodynamic activation enthalpy and entropy with Qgui from running a large number of EVB simulations. PMID:26080356