A Cockpit Natural Language Study - Selected Transcripts.

DTIC Science & Technology

1988-04-01

they can be located and destroyed. 5 ’ 54 APPENDIX C SUBJECT 43 - Biographical Data Form Age (Years): 41 Organization: Veda , Inc. Full time/Part time...Scenario - Pilot 35 278 APPENDIX K " SUBJECT 44 -Biographical Data Form - Age (Years): 43 v organization: Veda , Inc. Full time/Part time: Retired

Report of the Analysis of the Joint Medium Range Air to Surface Missile Program.

DTIC Science & Technology

1980-01-23

contractors will continue to be an integral source of these type procurements, especially such firms as Veda , Flight Systems, Inc., Maxfield Associates...available. ($200,000) Contract with VEDA to assess the compatibility of the current on-board radars with the range, maneuverability, and speed

Literature of the Indian Subcontinent.

ERIC Educational Resources Information Center

Dimock, Edward C., Jr.

Indian literature is intimately bound up with the Indian religious system. The earliest sacred writings are the Vedas. In addition to being poetry on nature, and later on, ritual formulae for controlling the universe, the Vedas have philosophical speculation. A large part of classical Indian literature consists of writing commentaries on…

Identification of KasA as the cellular target of an anti-tubercular scaffold

PubMed Central

Abrahams, Katherine A.; Chung, Chun-wa; Ghidelli-Disse, Sonja; Rullas, Joaquín; Rebollo-López, María José; Gurcha, Sudagar S.; Cox, Jonathan A. G.; Mendoza, Alfonso; Jiménez-Navarro, Elena; Martínez-Martínez, María Santos; Neu, Margarete; Shillings, Anthony; Homes, Paul; Argyrou, Argyrides; Casanueva, Ruth; Loman, Nicholas J.; Moynihan, Patrick J.; Lelièvre, Joël; Selenski, Carolyn; Axtman, Matthew; Kremer, Laurent; Bantscheff, Marcus; Angulo-Barturen, Iñigo; Izquierdo, Mónica Cacho; Cammack, Nicholas C.; Drewes, Gerard; Ballell, Lluis; Barros, David; Besra, Gurdyal S.; Bates, Robert H.

2016-01-01

Phenotypic screens for bactericidal compounds are starting to yield promising hits against tuberculosis. In this regard, whole-genome sequencing of spontaneous resistant mutants generated against an indazole sulfonamide (GSK3011724A) identifies several specific single-nucleotide polymorphisms in the essential Mycobacterium tuberculosis β-ketoacyl synthase (kas) A gene. Here, this genomic-based target assignment is confirmed by biochemical assays, chemical proteomics and structural resolution of a KasA-GSK3011724A complex by X-ray crystallography. Finally, M. tuberculosis GSK3011724A-resistant mutants increase the in vitro minimum inhibitory concentration and the in vivo 99% effective dose in mice, establishing in vitro and in vivo target engagement. Surprisingly, the lack of target engagement of the related β-ketoacyl synthases (FabH and KasB) suggests a different mode of inhibition when compared with other Kas inhibitors of fatty acid biosynthesis in bacteria. These results clearly identify KasA as the biological target of GSK3011724A and validate this enzyme for further drug discovery efforts against tuberculosis. PMID:27581223

Overexpression of 3-Ketoacyl-Acyl-Carrier Protein Synthase IIIs in Plants Reduces the Rate of Lipid Synthesis1

PubMed Central

Dehesh, Katayoon; Tai, Heeyoung; Edwards, Patricia; Byrne, James; Jaworski, Jan G.

2001-01-01

A cDNA coding for 3-ketoacyl-acyl-carrier protein (ACP) synthase III (KAS III) from spinach (Spinacia oleracea; So KAS III) was used to isolate two closely related KAS III clones (Ch KAS III-1 and Ch KAS III-2) from Cuphea hookeriana. Both Ch KAS IIIs are expressed constitutively in all tissues examined. An increase in the levels of 16:0 was observed in tobacco (Nicotiana tabacum, WT-SR) leaves overexpressing So KAS III when under the control of the cauliflower mosaic virus-35S promoter and in Arabidopsis and rapeseed (Brassica napus) seeds overexpressing either of the Ch KAS IIIs driven by napin. These data indicate that this enzyme has a universal role in fatty acid biosynthesis, irrespective of the plant species from which it is derived or the tissue in which it is expressed. The transgenic rapeseed seeds also contained lower levels of oil as compared with the wild-type levels. In addition, the rate of lipid synthesis in transgenic rapeseed seeds was notably slower than that of the wild-type seeds. The results of the measurements of the levels of the acyl-ACP intermediates as well as any changes in levels of other fatty acid synthase enzymes suggest that malonyl-ACP, the carbon donor utilized by all the 3- ketoacyl-ACP synthases, is limiting in the transgenic plants. This further suggests that malonyl-coenzyme A is a potential limiting factor impacting the final oil content as well as further extension of 16:0. PMID:11161065

Geographic disparity in kidney transplantation under KAS.

PubMed

Zhou, Sheng; Massie, Allan B; Luo, Xun; Ruck, Jessica M; Chow, Eric K H; Bowring, Mary G; Bae, Sunjae; Segev, Dorry L; Gentry, Sommer E

2017-12-12

The Kidney Allocation System fundamentally altered kidney allocation, causing a substantial increase in regional and national sharing that we hypothesized might impact geographic disparities. We measured geographic disparity in deceased donor kidney transplant (DDKT) rate under KAS (6/1/2015-12/1/2016), and compared that with pre-KAS (6/1/2013-12/3/2014). We modeled DSA-level DDKT rates with multilevel Poisson regression, adjusting for allocation factors under KAS. Using the model we calculated a novel, improved metric of geographic disparity: the median incidence rate ratio (MIRR) of transplant rate, a measure of DSA-level variation that accounts for patient casemix and is robust to outlier values. Under KAS, MIRR was 1.75 1.81 1.86 for adults, meaning that similar candidates across different DSAs have a median 1.81-fold difference in DDKT rate. The impact of geography was greater than the impact of factors emphasized by KAS: having an EPTS score ≤20% was associated with a 1.40-fold increase (IRR =  1.35 1.40 1.45 , P < .01) and a three-year dialysis vintage was associated with a 1.57-fold increase (IRR =  1.56 1.57 1.59 , P < .001) in transplant rate. For pediatric candidates, MIRR was even more pronounced, at 1.66 1.92 2.27 . There was no change in geographic disparities with KAS (P = .3). Despite extensive changes to kidney allocation under KAS, geography remains a primary determinant of access to DDKT. © 2017 The American Society of Transplantation and the American Society of Transplant Surgeons.

Overexpression of 3-ketoacyl-acyl-carrier protein synthase IIIs in plants reduces the rate of lipid synthesis.

PubMed

Dehesh, K; Tai, H; Edwards, P; Byrne, J; Jaworski, J G

2001-02-01

A cDNA coding for 3-ketoacyl-acyl-carrier protein (ACP) synthase III (KAS III) from spinach (Spinacia oleracea; So KAS III) was used to isolate two closely related KAS III clones (Ch KAS III-1 and Ch KAS III-2) from Cuphea hookeriana. Both Ch KAS IIIs are expressed constitutively in all tissues examined. An increase in the levels of 16:0 was observed in tobacco (Nicotiana tabacum, WT-SR) leaves overexpressing So KAS III when under the control of the cauliflower mosaic virus-35S promoter and in Arabidopsis and rapeseed (Brassica napus) seeds overexpressing either of the Ch KAS IIIs driven by napin. These data indicate that this enzyme has a universal role in fatty acid biosynthesis, irrespective of the plant species from which it is derived or the tissue in which it is expressed. The transgenic rapeseed seeds also contained lower levels of oil as compared with the wild-type levels. In addition, the rate of lipid synthesis in transgenic rapeseed seeds was notably slower than that of the wild-type seeds. The results of the measurements of the levels of the acyl-ACP intermediates as well as any changes in levels of other fatty acid synthase enzymes suggest that malonyl-ACP, the carbon donor utilized by all the 3- ketoacyl-ACP synthases, is limiting in the transgenic plants. This further suggests that malonyl-coenzyme A is a potential limiting factor impacting the final oil content as well as further extension of 16:0.

Insights from computational analysis of full-length β-ketoacyl-[ACP] synthase-II cDNA isolated from American and African oil palms

PubMed Central

Bhore, Subhash J.; Cha, Thye S.; Amelia, Kassim; Shah, Farida H.

2014-01-01

Background: Palm oil derived from fruits (mesocarp) of African oil palm (Elaeis guineensis Jacq. Tenera) and American oil palm (E. oleifera) is important for food industry. Due to high yield, Elaeis guineensis (Tenera) is cultivated on commercial scale, though its oil contains high (~54%) level of saturated fatty acids. The rate-limiting activity of beta-ketoacyl-[ACP] synthase-II (KAS-II) is considered mainly responsible for the high (44%) level of palmitic acid (C16:0) in the oil obtained from E. guineensis. Objective: The objective of this study was to annotate KAS-II cDNA isolated from American and African oil palms. Materials and Methods: The full-length E. oleifera KAS-II (EoKAS-II) cDNA clone was isolated using random method of gene isolation. Whereas, the E. guineensis KAS-II (EgTKAS-II) cDNA was isolated using reverse transcriptase polymerase chain reaction (RT-PCR) technique; and missing ends were obtained by employing 5’and 3’ RACE technique. Results: The results show that EoKAS-II and EgTKAS-II open reading frames (ORFs) are of 1689 and 1721 bp in length, respectively. Further analysis of the both EoKAS-II and EgTKAS-II predicted protein illustrates that they contains conserved domains for ‘KAS-I and II’, ‘elongating’ condensing enzymes, ‘condensing enzymes super-family’, and ‘3-oxoacyl-[ACP] synthase II’. The predicted protein sequences shows 95% similarity with each other. Consecutively, the three active sites (Cys, His, and His) were identified in both proteins. However, difference in positions of two active Histidine (His) residues was noticed. Conclusion: These insights may serve as the foundation in understanding the variable activity of KAS-II in American and African oil palms; and cDNA clones could be useful in the genetic engineering of oil palms. PMID:24678202

INCOMMANDS TDP: Human Factors Design and Evaluation Guide (PDT INCOMMANDS: Guide de Conception et d’Evaluation des Facteurs Humains)

DTIC Science & Technology

2009-12-01

Human-Computer Interface (AHCI) Style Guide, (Report No. 64201-97U/61223), Veridian, Veda Operations, Dayton Ohio. [13] CSFAB Osga, G. and Kellmeyer, D...Interface (AHCI) Style Guide, (Report No. 64201-97U/61223), Veridian, Veda Operations, Dayton Ohio. [14] Osga, G. and Kellmeyer, D. (2000), Combat

XIAP as a Molecular Target for Therapeutic Intervention in Prostate Cancer

DTIC Science & Technology

2007-10-01

receptor corepressor Clara Hwang Æ Veda N. Giri Æ John C. Wilkinson Æ Casey W. Wright Æ Amanda S. Wilkinson Æ Kathleen A. Cooney Æ Colin S. Duckett Received...including BRCA1, histone deacetylases (HDAC), and members of the polycomb group (PcG) of proteins. Clara Hwang and Veda N. Giri contributed equally to

A single membrane-bound enzyme catalyzes the conversion of 2,5-diketo-d-gluconate to 4-keto-d-arabonate in d-glucose oxidative fermentation by Gluconobacter oxydans NBRC 3292.

PubMed

Tazoe, Masaaki; Oishi, Hiromi; Kobayashi, Setsuko; Hoshino, Tatsuo

2016-08-01

4-Keto-d-arabonate synthase (4KAS), which converts 2,5-diketo-d-gluconate (DKGA) to 4-keto-d-arabonate (4KA) in d-glucose oxidative fermentation by some acetic acid bacteria, was solubilized from the Gluconobacter oxydans NBRC 3292 cytoplasmic membrane, and purified in an electrophoretically homogenous state. A single membrane-bound enzyme was found to catalyze the conversion from DKGA to 4KA. The 92-kDa 4KAS was a homodimeric protein not requiring O2 or a cofactor for the conversion, but was stimulated by Mn(2+). N-terminal amino acid sequencing of 4KAS, followed by gene homology search indicated a 1,197-bp open reading frame (ORF), corresponding to the GLS_c04240 locus, GenBank accession No. CP004373, encoding a 398-amino acid protein with a calculated molecular weight of 42,818 Da. An Escherichia coli transformant with the 4kas plasmid exhibited 4KAS activity. Furthermore, overexpressed recombinant 4KAS was purified in an electrophoretically homogenous state and had the same molecular size as the natural enzyme.

VEDA: a web-based virtual environment for dynamic atomic force microscopy.

PubMed

Melcher, John; Hu, Shuiqing; Raman, Arvind

2008-06-01

We describe here the theory and applications of virtual environment dynamic atomic force microscopy (VEDA), a suite of state-of-the-art simulation tools deployed on nanoHUB (www.nanohub.org) for the accurate simulation of tip motion in dynamic atomic force microscopy (dAFM) over organic and inorganic samples. VEDA takes advantage of nanoHUB's cyberinfrastructure to run high-fidelity dAFM tip dynamics computations on local clusters and the teragrid. Consequently, these tools are freely accessible and the dAFM simulations are run using standard web-based browsers without requiring additional software. A wide range of issues in dAFM ranging from optimal probe choice, probe stability, and tip-sample interaction forces, power dissipation, to material property extraction and scanning dynamics over hetereogeneous samples can be addressed.

Invited Article: VEDA: A web-based virtual environment for dynamic atomic force microscopy

NASA Astrophysics Data System (ADS)

Melcher, John; Hu, Shuiqing; Raman, Arvind

2008-06-01

We describe here the theory and applications of virtual environment dynamic atomic force microscopy (VEDA), a suite of state-of-the-art simulation tools deployed on nanoHUB (www.nanohub.org) for the accurate simulation of tip motion in dynamic atomic force microscopy (dAFM) over organic and inorganic samples. VEDA takes advantage of nanoHUB's cyberinfrastructure to run high-fidelity dAFM tip dynamics computations on local clusters and the teragrid. Consequently, these tools are freely accessible and the dAFM simulations are run using standard web-based browsers without requiring additional software. A wide range of issues in dAFM ranging from optimal probe choice, probe stability, and tip-sample interaction forces, power dissipation, to material property extraction and scanning dynamics over hetereogeneous samples can be addressed.

A Cuphea beta-ketoacyl-ACP synthase shifts the synthesis of fatty acids towards shorter chains in Arabidopsis seeds expressing Cuphea FatB thioesterases.

PubMed

Leonard, J M; Knapp, S J; Slabaugh, M B

1998-03-01

Acyl-acyl carrier protein (ACP) thioesterases with specificities on medium chain substrates (C8-C14) are requisite enzymes in plants that produce 8:0, 10:0, 12:0 and 14:0 seed oils, but they may not be the sole enzymatic determinants of chain length. The contribution to chain length regulation of a beta-ketoacyl-ACP synthase, Cw KAS A1, derived from Cuphea wrightii, a species that accumulates 30% 10:0 and 54% 12:0 in seed oils, was investigated. Expression of Cw KAS A1 in Arabidopsis seeds reduced 16:0 from 8.2 to 6.2 mol%, suggesting a KAS II-type activity. In the presence of the KAS I inhibitor cerulenin, however, transgenic seed extracts extended 6:0- and 8:0-ACP at a rate four- to fivefold greater than extracts from untransformed plants, whereas no difference was observed in extension of 14:0- and 16:0-ACP. The effect of KAS A1 on seed oils was tested by combining it with the C. wrightii medium chain-specific thioesterases, Cw FatB1 and Cw FatB2, in crosses of transformed plants. Fatty acid synthesis thesis shifted towards shorter chains in progeny expressing both classes of enzymes. KasA1/FatB1 homozygotes produced threefold more 12:0 than the FatB1 parent while 14:0 and 16:0 were reduced by one-third and one-half, respectively. F2 progeny expressing KasA1 and FatB2 produced twofold more 10:0 and 1.4-fold more 12:0 than the FatB2 parent, and the double-transgenic progeny produced one-quarter less 14:0 and one-half less 16:0 than the FatB2 parent. It is hypothesized that the shift towards production of shorter chains resulted from increased pools of medium chain acyl-ACP resulting from KAS A1 activity. The combined activities of KAS A1 and FatB thioesterases appear to determine the C. wrightii phenotype.

Condensing enzymes from Cuphea wrightii associated with medium chain fatty acid biosynthesis.

PubMed

Slabaugh, M B; Leonard, J M; Knapp, S J

1998-03-01

Seed oils of most Cuphea species contain > 90% medium chain (C8-C14) fatty acids. Thioesterases with specificity for these substrates are important determinants of the medium chain phenotype. The role of condensing enzymes, however, has not been investigated. cDNA clones encoding beta-ketoacyl-acyl carrier protein (ACP) synthase (KAS) were isolated from C. wrightii, a C10/C12-producing species. Deduced amino acid sequences of four unique clones were approximately 60% identical to plant KAS I sequences and approximately 75% identical to a distinct class of KAS sequences recently identified in castor and barley. A 46 kDa protein that was observed only in developing and mature seed was detected using antiserum directed against recombinant Cuphea KAS protein. The 46 kDa protein was abundant in developing seeds of six medium chain-producing Cuphea species but barely detected in one long chain-producing species. A 48 kDa protein identified immunologically as KAS I was expressed in both medium and long chain-producing Cuphea species and was detected in all tissues tested. In in vitro assays, extracts from C. wrightii and C. viscosissima developing embryos were unable to extend fatty acid chains beyond C10 following treatment with 10 microns cerulenin, a potent inhibitor of KAS I. However, a C. viscosissima mutant, cpr-1, whose seed oils are deficient in caprate relative to wild type, was impaired in extension of C8 to C10 in this assay and Western analysis revealed a specific deficiency in 46 kDa KAS in cpr-1 embryos. These results implicate cerulenin-resistant condensing activity in production of medium chain fatty acids in Cuphea.

Micro-organisms in Vedas

PubMed Central

Jakhmola, R. K.

2010-01-01

The word krimi is used in Veda for different macroscopic & microscopic creatures. Right from bacteria, various insects like kita, patanga were nominated as krimi. Two types of krimi viz. Drishta (Visible/Macroscopic) & Adrishta (Invisible / Microscopic) were described in veda. These two categories encompases nearly all krimi (Microbes / pathogens). According to their origin & Habitat they were categorized as pranyashrayee & Anyasthanashrayee. Different sharirika, manasika & adhyatmic vyadhis were thought to be originated from these Krimis. These harmful & debilitates (Pushtinashaka) organisms were recognized by various names based on troubles/sufferings they produce. Sun & Agni (fire) were described as internal source of krimichikitsa. Today science also confirms this fact. That early morning ultraviolet light rays emanating from sun can be used for various krimijanya-vyadhis. Apart from this various treatment modalities by using various natural resources, vegetable drugs. mineral drugs, fumigation, cleansing (Marjan-prokshana) & hymns were described for krimi & diseases caused by them. PMID:22131696

Micro-organisms in Vedas.

PubMed

Jakhmola, R K

2010-01-01

The word krimi is used in Veda for different macroscopic & microscopic creatures. Right from bacteria, various insects like kita, patanga were nominated as krimi. Two types of krimi viz. Drishta (Visible/Macroscopic) & Adrishta (Invisible / Microscopic) were described in veda. These two categories encompases nearly all krimi (Microbes / pathogens). According to their origin & Habitat they were categorized as pranyashrayee & Anyasthanashrayee. Different sharirika, manasika & adhyatmic vyadhis were thought to be originated from these Krimis. These harmful & debilitates (Pushtinashaka) organisms were recognized by various names based on troubles/sufferings they produce. Sun & Agni (fire) were described as internal source of krimichikitsa. Today science also confirms this fact. That early morning ultraviolet light rays emanating from sun can be used for various krimijanya-vyadhis. Apart from this various treatment modalities by using various natural resources, vegetable drugs. mineral drugs, fumigation, cleansing (Marjan-prokshana) & hymns were described for krimi & diseases caused by them.

4-Methylene-2-octyl-5-oxotetrahydrofuran-3-carboxylic Acid (C75), an Inhibitor of Fatty-acid Synthase, Suppresses the Mitochondrial Fatty Acid Synthesis Pathway and Impairs Mitochondrial Function*

PubMed Central

Chen, Cong; Han, Xiao; Zou, Xuan; Li, Yuan; Yang, Liang; Cao, Ke; Xu, Jie; Long, Jiangang; Liu, Jiankang; Feng, Zhihui

2014-01-01

4-Methylene-2-octyl-5-oxotetrahydrofuran-3-carboxylic acid (C75) is a synthetic fatty-acid synthase (FASN) inhibitor with potential therapeutic effects in several cancer models. Human mitochondrial β-ketoacyl-acyl carrier protein synthase (HsmtKAS) is a key enzyme in the newly discovered mitochondrial fatty acid synthesis pathway that can produce the substrate for lipoic acid (LA) synthesis. HsmtKAS shares conserved catalytic domains with FASN, which are responsible for binding to C75. In our study, we explored the possible effect of C75 on HsmtKAS and mitochondrial function. C75 treatment decreased LA content, impaired mitochondrial function, increased reactive oxygen species content, and reduced cell viability. HsmtKAS but not FASN knockdown had an effect that was similar to C75 treatment. In addition, an LA supplement efficiently inhibited C75-induced mitochondrial dysfunction and oxidative stress. Overexpression of HsmtKAS showed cellular protection against low dose C75 addition, whereas there was no protective effect upon high dose C75 addition. In summary, the mitochondrial fatty acid synthesis pathway has a vital role in mitochondrial function. Besides FASN, C75 might also inhibit HsmtKAS, thereby reducing LA production, impairing mitochondrial function, and potentially having toxic effects. LA supplements sufficiently ameliorated the toxicity of C75, showing that a combination of C75 and LA may be a reliable cancer treatment. PMID:24784139

Effect of a multi-level education intervention model on knowledge and attitudes of accidental injuries in rural children in Zunyi, Southwest China.

PubMed

Cao, Bo-Ling; Shi, Xiu-Quan; Qi, Yong-Hong; Hui, Ya; Yang, Hua-Jun; Shi, Shang-Peng; Luo, Li-Rong; Zhang, Hong; Wang, Xin; Yang, Ying-Ping

2015-04-08

To explore the effect of a school-family-individual (SFI) multi-level education intervention model on knowledge and attitudes about accidental injuries among school-aged children to improve injury prevention strategies and reduce the incidence of pediatric injuries. The random sample of rural school-aged children were recruited by using a multistage, stratified, cluster sampling method in Zunyi, Southwest China from 2012 to 2014, and 2342 children were randomly divided into intervention and control groups. Then children answered a baseline survey to collect knowledge and attitude scores (KAS) of accidental injuries. In the intervention group, children, their parents/guardians and the school received a SFI multi-level education intervention, which included a children's injury-prevention poster at schools, an open letter about security instruction for parents/guardians and multiple-media health education (Microsoft PowerPoint lectures, videos, handbooks, etc.) to children. Children in the control group were given only handbook education. After 16 months, children answered a follow-up survey to collect data on accidental injury types and accidental injury-related KAS for comparing the intervention and control groups and baseline and follow-up data. The distribution of gender was not significantly different while age was different between the baseline and follow-up survey. At baseline, the mean KAS was lower for the intervention than control group (15.37 ± 3.40 and 18.35 ± 5.01; p < 0.001). At follow-up, the mean KAS was higher for the intervention than control group (21.16 ± 3.05 and 20.02 ± 3.40; p < 0.001). The increase in KAS in the intervention and control groups was significant (p < 0.001; KAS: 5.79 vs. 1.67) and suggested that children's injury-related KAS improved in the intervention group. Moreover, the KAS between the groups differed for most subtypes of incidental injuries (based on International Classification of Diseases 10, ICD-10) (p < 0.05). Before intervention, 350 children had reported their accident injury episodes, while after intervention 237 children had reported their accidental injury episodes in the follow-up survey. SFI multi-level education intervention could significantly increase KAS for accidental injuries, which should improve children's prevention-related knowledge and attitudes about such injuries. It should help children change their risk behaviors and reduce the incidence of accidental injuries. Our results highlight a new intervention model of injury prevention among school-aged children.

INCOMMANDS TDP: Development of Decision Aid Implementation Guidance for the INCOMMANDS Human Factors Design and Evaluation Guide (Elaboration des Directives Relatives a la Mise en Oeuvre de l’Aide a la Decision Pour le Guide de Conception et d’evaluation Tenant Compte des Facteurs Humains - INCOMMANDS)

DTIC Science & Technology

2007-05-01

information. Aviation Human-Computer Interface (AHCI) Style Guide. (1998). Report Number 64201-97U/61223. Prepared by Veridian, Veda Operations The...Prepared by Veridian, Veda Operations. Banbury, S., Dudfield, H. Hoermann, H. J., and Soll, H. (in press). FASA: Development and validation of a scale

JTIDS and JRSVC System Engineering

DTIC Science & Technology

1992-08-01

ING Rome Laboratory (C3BB) AGENCY REPORT NUMBER 525 Brooks Road RL-NP-92-5 Griffiss AFB NY 13441-4505 11.-SUPPLEMENTARY]NOTES Submitted by Harris ...AD--A283 622 RL-NP-92-5 III~ i Final Technical Report August 1992 JTIDS & JRSVC SYSTEM ENGINEERING VEDA INCORPORATED Dreama Fumia (Veda Incorporated...Command iffiss Air Force Base, New York 94-26094 97S94 8- 17 107 Unedited version of this report , RL-NP-92-5 dated August 1992 is being sent to the Defense

Friends, Depressive Symptoms, and Life Satisfaction Among Older Korean Americans.

PubMed

Roh, Soonhee; Lee, Yeon-Shim; Lee, Kyoung Hag; Shibusawa, Tazuko; Yoo, Grace J

2015-08-01

This study examined the interactive effects of social network support and depressive symptoms on life satisfaction among older Korean Americans (KAs). Using data from a sample of 200 elders in a large metropolitan area (M age = 72.50, SD = 5.15), hierarchical regression analysis was used to examine the interaction between social network support and depressive symptoms on life satisfaction among older KAs. After controlling for demographic variables, both social network support and depressive symptoms were identified as predictors for life satisfaction. Interaction effects indicated strong associations between higher social network support specifically from friends and lower depressive symptoms with higher levels of life satisfaction. Findings highlight the important role that friends play in terms of social network support for the mental health of older KAs, and the need for geriatric practitioners to monitor and assess the quality of social network support-including friendships-when working with older KAs.

Diversion of phagosome trafficking by pathogenic Rhodococcus equi depends on mycolic acid chain length

PubMed Central

Sydor, Tobias; Bargen, Kristine; Hsu, Fong-Fu; Huth, Gitta; Holst, Otto; Wohlmann, Jens; Becken, Ulrike; Dykstra, Tobias; Söhl, Kristina; Lindner, Buko; Prescott, John F; Schaible, Ulrich E; Utermöhlen, Olaf; Haas, Albert

2013-01-01

Rhodococcus equi is a close relative of Mycobacterium spp. and a facultative intracellular pathogen which arrests phagosome maturation in macrophages before the late endocytic stage. We have screened a transposon mutant library of R. equi for mutants with decreased capability to prevent phagolysosome formation. This screen yielded a mutant in the gene for β-ketoacyl-(acyl carrier protein)-synthase A (KasA), a key enzyme of the long-chain mycolic acid synthesizing FAS-II system. The longest kasA mutant mycolic acid chains were 10 carbon units shorter than those of wild-type bacteria. Coating of non-pathogenic E. coli with purified wild-type trehalose dimycolate reduced phagolysosome formation substantially which was not the case with shorter kasA mutant-derived trehalose dimycolate. The mutant was moderately attenuated in macrophages and in a mouse infection model, but was fully cytotoxic.Whereas loss of KasA is lethal in mycobacteria, R. equi kasA mutant multiplication in broth was normal proving that long-chain mycolic acid compounds are not necessarily required for cellular integrity and viability of the bacteria that typically produce them. This study demonstrates a central role of mycolic acid chain length in diversion of trafficking by R. equi. PMID:23078612

Diversion of phagosome trafficking by pathogenic Rhodococcus equi depends on mycolic acid chain length.

PubMed

Sydor, Tobias; von Bargen, Kristine; Hsu, Fong-Fu; Huth, Gitta; Holst, Otto; Wohlmann, Jens; Becken, Ulrike; Dykstra, Tobias; Söhl, Kristina; Lindner, Buko; Prescott, John F; Schaible, Ulrich E; Utermöhlen, Olaf; Haas, Albert

2013-03-01

Rhodococcus equi is a close relative of Mycobacterium spp. and a facultative intracellular pathogen which arrests phagosome maturation in macrophages before the late endocytic stage. We have screened a transposon mutant library of R. equi for mutants with decreased capability to prevent phagolysosome formation. This screen yielded a mutant in the gene for β-ketoacyl-(acyl carrier protein)-synthase A (KasA), a key enzyme of the long-chain mycolic acid synthesizing FAS-II system. The longest kasA mutant mycolic acid chains were 10 carbon units shorter than those of wild-type bacteria. Coating of non-pathogenic E. coli with purified wild-type trehalose dimycolate reduced phagolysosome formation substantially which was not the case with shorter kasA mutant-derived trehalose dimycolate. The mutant was moderately attenuated in macrophages and in a mouse infection model, but was fully cytotoxic.Whereas loss of KasA is lethal in mycobacteria, R. equi kasA mutant multiplication in broth was normal proving that long-chain mycolic acid compounds are not necessarily required for cellular integrity and viability of the bacteria that typically produce them. This study demonstrates a central role of mycolic acid chain length in diversion of trafficking by R. equi. © 2012 Blackwell Publishing Ltd.

Role of apamin-sensitive small conductance calcium-activated potassium currents in long-term cardiac memory in rabbits.

PubMed

Yin, Dechun; Chen, Mu; Yang, Na; Wu, Adonis Z; Xu, Dongzhu; Tsai, Wei-Chung; Yuan, Yuan; Tian, Zhipeng; Chan, Yi-Hsin; Shen, Changyu; Chen, Zhenhui; Lin, Shien-Fong; Weiss, James N; Chen, Peng-Sheng; Everett, Thomas H

2018-05-01

Apamin-sensitive small conductance calcium-activated K current (I KAS ) is up-regulated during ventricular pacing and masks short-term cardiac memory (CM). The purpose of this study was to determine the role of I KAS in long-term CM. CM was created with 3-5 weeks of ventricular pacing and defined by a flat or inverted T wave off pacing. Epicardial optical mapping was performed in both paced and normal ventricles. Action potential duration (APD 80 ) was determined during right atrial pacing. Ventricular stability was tested before and after I KAS blockade. Four paced hearts and 4 normal hearts were used for western blotting and histology. There were no significant differences in either echocardiographic parameters or fibrosis levels between groups. Apamin induced more APD 80 prolongation in CM than in normal ventricles (mean [95% confidence interval]: 9.6% [8.8%-10.5%] vs 3.1% [1.9%-4.3%]; P <.001). Apamin significantly lengthened APD 80 in the CM model at late activation sites, indicating significant I KAS up-regulation at those sites. The CM model also had altered Ca 2+ handling, with the 50% Ca 2+ transient duration and amplitude increased at distal sites compared to a proximal site (near the pacing site). After apamin, the CM model had increased ventricular fibrillation (VF) inducibility (paced vs control: 33/40 (82.5%) vs 7/20 (35%); P <.001) and longer VF durations (124 vs 26 seconds; P <.001). Chronic ventricular pacing increases Ca 2+ transients at late activation sites, which activates I KAS to maintain repolarization reserve. I KAS blockade increases VF vulnerability in chronically paced rabbit ventricles. Copyright © 2018 Heart Rhythm Society. Published by Elsevier Inc. All rights reserved.

Knockout of the regulatory site of 3-ketoacyl-ACP synthase III enhances short- and medium-chain acyl-ACP synthesis.

PubMed

Abbadi, A; Brummel, M; Spener, F

2000-10-01

3-ketoacyl-acyl carrier protein synthase (KAS) III catalyses the first condensing step of the fatty acid synthase (FAS) type II reaction in plants and bacteria, using acetyl CoA and malonyl-acyl carrier protein (ACP) as substrates. Enzymatic characterization of recombinant KAS III from Cuphea wrightii embryo shows that this enzyme is strongly inhibited by medium-chain acyl-ACP end products of the FAS reaction, i.e. inhibition by lauroyl-ACP was uncompetitive towards acetyl CoA and non-competitive with regard to malonyl-ACP. This indicated a distinct attachment site for regulatory acyl-ACPs. Based on alignment of primary structures of various KAS IIIs and 3-ketoacyl CoA synthases, we suspected the motif G290NTSAAS296 to be responsible for binding of regulatory acyl-ACPs. Deletion of the tetrapeptide G290NTS293 led to a change of secondary structure and complete loss of KAS III condensing activity. Exchange of asparagine291 to aspartate, alanine294 to serine and alanine295 to proline, however, produced mutant enzymes with slightly reduced condensing activity, yet with insensitivity towards acyl-ACPs. To assess the potential of unregulated KAS III as tool in oil production, we designed in vitro experiments employing FAS preparations from medium-chain fatty acid-producing Cuphea lanceolata seeds and long-chain fatty acid-producing rape seeds, each supplemented with a fivefold excess of the N291D KAS III mutant. High amounts of short-chain acyl-ACPs in the case of C. lanceolata, and of medium-chain acyl-ACPs in the case of rape seed preparations, were obtained. This approach targets regulation and offers new possibilities to derive transgenic or non-transgenic plants for production of seed oils with new qualities.

The coordination of allocation: Logistics of kidney organ allocation to highly sensitized patients.

PubMed

Lunz, John; Hinsdale, Lisa; King, Casey; Pastush, Robin; Buenvenida, Magnolia; Harmon, Michael

2017-01-01

Since implementation, the new UNOS OPTN kidney allocation system (KAS) has drastically expanded the pool of available kidneys to candidates that may have previously waited extended periods for an organ offer. This is particularly true for highly sensitized patients. The changes to the KAS have had ramifications throughout the transplant process, including for organ procurement organizations (OPO) and local transplant hospital call centers. Here, we will examine the impact of the new KAS on the organ donation process and highlight the necessary interactions between the OPO and transplant centers to best match donor kidneys and highly sensitized recipients. Copyright © 2016 American Society for Histocompatibility and Immunogenetics. Published by Elsevier Inc. All rights reserved.

Eruptive Keratoacanthomas Associated With Pembrolizumab Therapy

PubMed Central

Freites-Martinez, Azael; Kwong, Bernice Y.; Rieger, Kerri E.; Coit, Daniel G.; Colevas, A. Dimitrios; Lacouture, Mario E.

2017-01-01

IMPORTANCE To our knowledge, there have been no previous reports of eruptive keratoacanthomas (KAs) in patients receiving pembrolizumab. OBJECTIVE To report the cases of 3 consecutive patients with pembrolizumab-induced eruptive KAs and their management. DESIGN, SETTING, AND PARTICIPANTS Case report study of 3 patients from 2 centers with pembrolizumab-treated cancer who all developed eruptive KAs. INTERVENTIONS All 3 patients had AK treatment with clobetasol ointment and intralesional triamcinolone; 2 patients also underwent open superficial cryosurgery. RESULTS Three consecutive patients with cancer, 2 men and 1 woman (median age, 83 years; range 77–91 years), experienced pembrolizumab-associated eruptive KAs. All patients presented with a sudden onset of multiple lesions on sun-exposed areas of their extremities after a median of 13 months (range, 4–18 months) of pembrolizumab therapy. On lesional biopsy, a lichenoid infiltrate was observed in the underlying dermis, predominantly composed of CD3+ T cells, scattered CD20+ B cells, and relatively few PD-1+ (programmed cell death 1–positive) T cells, an immunophenotypic pattern also observed in other cases of anti–PD-1–induced lichenoid dermatitis. Patients were treated with clobetasol ointment and intralesional triamcinolone, alone or in combination with open superficial cryosurgery. All KAs resolved in all patients, and no new lesions occurred during close follow-up. Pembrolizumab treatment was continued without disruption in all 3 cases, and all patients had complete responses of their primary cancers. CONCLUSIONS AND RELEVANCE Pembrolizumab is used in advanced melanoma, advanced non–small-cell lung cancer, and in head and neck cancer. A variety of dermatologic immune-related adverse events including maculopapular eruption, lichenoid reactions, pruritus, and vitiligo have been described. This case series demonstrates that pembrolizumab therapy may also be associated with eruptive KAs with characteristic dermal inflammation, which improved with corticosteroid treatment (topical and intralesional) alone or in combination with cryosurgery, allowing patients to continue therapy with pembrolizumab. PMID:28467522

The Influences of Immigration on Health Information Seeking Behaviors among Korean Americans and Native Koreans

ERIC Educational Resources Information Center

Oh, Kyeung Mi; Zhou, Qiuping; Kreps, Gary; Kim, Wonsun

2014-01-01

Korean Americans (KAs) have low screening rates for cancer and are often not well informed about their chronic diseases. Reduced access to health-related information is one reason for gaps in knowledge and the widening health disparities among minority populations. However, little research exists about KAs' health information seeking behaviors.…

Revisiting Wasson's Soma: exploring the effects of preparation on the chemistry of Amanita muscaria.

PubMed

Feeney, Kevin

2010-12-01

In 1968 R. Gordon Wasson first proposed his groundbreaking theory identifying Soma, the hallucinogenic sacrament of the Vedas, as the Amanita muscaria mushroom. While Wasson's theory has garnered acclaim, it is not without its faults. One omission in Wasson's theory is his failure to explain how pressing and filtering Soma, as described in the Rig Veda, supports his theory of Soma's identity. Several critics have reasoned that such preparation should be unnecessary if equivalent results can be obtained by consuming the raw plant, as is done with other psychoactive mushrooms. In order to address these specific criticisms over 600 anecdotal accounts of Amanita muscaria inebriation were collected and analyzed to determine the impact of preparation on Amanita muscaria's effects. The findings of this study demonstrated that the effects of Amanita muscaria were related to the type of preparation employed, and that its toxic effects were considerably reduced by preparations that paralleled those described for Soma in the Rig Veda. While unlikely to end debate over the identity of Soma, this study's findings help to solidify the foundation of Wasson's theory, and also to demonstrate the importance of preparation in understanding and uncovering the true identity of Soma.

Structural Basis for the Recognition of Mycolic Acid Precursors by KasA, a Condensing Enzyme and Drug Target from Mycobacterium Tuberculosis *

PubMed Central

Schiebel, Johannes; Kapilashrami, Kanishk; Fekete, Agnes; Bommineni, Gopal R.; Schaefer, Christin M.; Mueller, Martin J.; Tonge, Peter J.; Kisker, Caroline

2013-01-01

The survival of Mycobacterium tuberculosis depends on mycolic acids, very long α-alkyl-β-hydroxy fatty acids comprising 60–90 carbon atoms. However, despite considerable efforts, little is known about how enzymes involved in mycolic acid biosynthesis recognize and bind their hydrophobic fatty acyl substrates. The condensing enzyme KasA is pivotal for the synthesis of very long (C38–42) fatty acids, the precursors of mycolic acids. To probe the mechanism of substrate and inhibitor recognition by KasA, we determined the structure of this protein in complex with a mycobacterial phospholipid and with several thiolactomycin derivatives that were designed as substrate analogs. Our structures provide consecutive snapshots along the reaction coordinate for the enzyme-catalyzed reaction and support an induced fit mechanism in which a wide cavity is established through the concerted opening of three gatekeeping residues and several α-helices. The stepwise characterization of the binding process provides mechanistic insights into the induced fit recognition in this system and serves as an excellent foundation for the development of high affinity KasA inhibitors. PMID:24108128

Why do we have the kidney allocation system we have today? A history of the 2014 kidney allocation system.

PubMed

Stegall, Mark D; Stock, Peter G; Andreoni, Kenneth; Friedewald, John J; Leichtman, Alan B

2017-01-01

"Those who do not know the past are destined to repeat it". The current system for the allocation of deceased donor kidneys that was implemented in December 2014 (termed the kidney allocation system (KAS)) was the culmination of a decade-long process. Thus, many people involved in transplantation today may not be aware of the underlying concepts and early debates that resulted in KAS. Others who were involved might not remember the details (or have chosen to forget). The goal of this manuscript is to outline the history of the process in order to shed light on why KAS has its current format. Copyright © 2016 American Society for Histocompatibility and Immunogenetics. Published by Elsevier Inc. All rights reserved.

Molecular and eco-physiological characterization of arsenic (As)-transforming Achromobacter sp. KAs 3-5T from As-contaminated groundwater of West Bengal, India.

PubMed

Mohapatra, Balaram; Satyanarayana, Tulasi; Sar, Pinaki

2018-05-02

Molecular and eco-physiological characterization of arsenic (As)-transforming and hydrocarbon-utilizing Achromobacter type strain KAs 3-5 T has been investigated in order to gain an insight into As-geomicrobiology in the contaminated groundwater. The bacterium is isolated from As-rich groundwater of West Bengal, India. Comparative 16S rRNA gene sequence phylogenetic analysis confirmed that the strain KAs 3-5 T is closely related to Achromobacter mucicolens LMG 26685 T (99.17%) and Achromobacter animicus LMG 26690 T (99.17%), thus affiliated to the genus Achromobacter. Strain KAs 3-5 T is nonflagellated, mesophilic, facultative anaerobe, having a broad metabolic repertoire of using various sugars, sugar-/fatty acids, hydrocarbons as principal carbon substrates, and O 2 , NO 3 - , NO 2 - , and Fe 3+ as terminal electron acceptors. Growth with hydrocarbons led to cellular aggregation and adherence of the cells to the hydrocarbon particles confirmed through electron microscopic observations. The strain KAs 3-5 T showed high As resistance (MIC of 5 mM for As 3+ , 25 mM for As 5+ ) and reductive transformation of As 5+ under aerobic conditions while utilizing both sugars and hydrocarbons. Molecular taxonomy specified a high genomic GC content (65.5 mol %), ubiquinone 8 (UQ-8) as respiratory quinone, spermidine as predominant polyamine in the bacterium. The differential presence of C 12:0 , C 14:0 2-OH, C 18:1 ω7c, and C 14:0 iso 3-OH/ C 16:1 iso fatty acids, phosphatidylglycerol (PG), phosphatidylcholine (PC), two unknown phospholipid (PL1, PL2) as polar lipids, low DNA-DNA relatedness (33.0-41.0%) with the Achromobacter members, and unique metabolic capacities clearly indicated the distinct genomic and physiological properties of strain KAs 3-5 T among known species of the genus Achromobacter. These findings lead to improve our understanding on metabolic flexibility of bacteria residing in As-contaminated groundwater and As-bacteria interactions within oligotrophic aquifer system.

NLR mutations suppressing immune hybrid incompatibility and their effects on disease resistance.

PubMed

Atanasov, Kostadin Evgeniev; Liu, Changxin; Erban, Alexander; Kopka, Joachim; Parker, Jane E; Alcázar, Rubén

2018-05-23

Genetic divergence between populations can lead to reproductive isolation. Hybrid incompatibilities (HI) represent intermediate points along a continuum towards speciation. In plants, genetic variation in disease resistance (R) genes underlies several cases of HI. The progeny of a cross between Arabidopsis (Arabidopsis thaliana) accessions Landsberg (Ler, Poland) and Kashmir-2 (Kas-2, central Asia) exhibits immune-related HI. This incompatibility is due to a genetic interaction between a cluster of eight TNL (TOLL/INTERLEUKIN1 RECEPTOR- NUCLEOTIDE BINDING - LEUCINE RICH REPEAT) RPP1 (RECOGNITION OF PERONOSPORA PARASITICA 1)- like genes (R1- R8) from Ler and central Asian alleles of a Strubbelig-family receptor-like kinase (SRF3) from Kas-2. In characterizing mutants altered in Ler/Kas-2 HI, we mapped multiple mutations to the RPP1-like Ler locus. Analysis of these suppressor of Ler/Kas-2 incompatibility (sulki) mutants reveals complex, additive and epistatic interactions underlying RPP1-like Ler locus activity. The effects of these mutations were measured on basal defense, global gene expression, primary metabolism, and disease resistance to a local Hyaloperonospora arabidopsidis isolate (Hpa Gw) collected from Gorzów (Gw), where the Landsberg accession originated. Gene expression sectors and metabolic hallmarks identified for HI are both dependent and independent of RPP1-like Ler members. We establish that mutations suppressing immune-related Ler/Kas-2 HI do not compromise resistance to Hpa Gw. QTL mapping analysis of Hpa Gw resistance point to RPP7 as the causal locus. This work provides insight into the complex genetic architecture of the RPP1-like Ler locus and immune-related HI in Arabidopsis and into the contributions of RPP1-like genes to HI and defense. {copyright, serif} 2018 American Society of Plant Biologists. All rights reserved.

Clinico-morphological features of BRAF inhibition-induced proliferative skin lesions in cancer patients.

PubMed

Belum, Viswanath Reddy; Rosen, Alyx C; Jaimes, Natalia; Dranitsaris, George; Pulitzer, Melissa P; Busam, Klaus J; Marghoob, Ashfaq A; Carvajal, Richard D; Chapman, Paul B; Lacouture, Mario E

2015-01-01

The use of BRAF inhibitors may lead to the development of cutaneous toxicities such as rashes, photosensitivity, alopecia, palmoplantar erythrodysesthesia, and proliferative skin lesions, including keratoacanthomas (KAs) and cutaneous squamous cell carcinomas (cuSCCs). The latter are noteworthy for their potential to exhibit malignant features, and they may necessitate invasive treatment. Their prompt identification is of primary importance for directing supportive care efforts and maintaining dose intensity while minimizing the morbidity associated with supportive care interventions. Because such lesions are less familiar to oncologists, this study was designed to characterize their clinico-morphological features, which have not been hitherto described. The clinical and dermoscopic characteristics and risk factors of new-onset proliferative skin lesions (benign verrucous lesions and KAs/cuSCCs) developing after the initiation of treatment with vemurafenib, dabrafenib, and XL281 were analyzed; the histopathological diagnoses were ascertained. The majority of the lesions were benign verrucous lesions (78%, n = 87), whereas KAs/cuSCCs represented 22% (n = 25). The median times to biopsy for the initial verrucous lesions and KAs/cuSCCs were 4.8 and 10.5 weeks, respectively. The clinico-morphological features significant for KAs/cuSCCs included a larger size (P < .001), a nodular appearance (P < .001), a central keratin plug (P < .001), a central ulceration or crust (P = .04), an adherent scale (P = .02), an erythematous halo (P = .03), and a scaly ring (collarette; P < .001) at the periphery. Our findings represent the first detailed description of the clinico-morphological characteristics that permit distinction between the benign and malignant skin lesions induced by BRAF inhibitors. They are valuable for the recognition of lesions that require intervention and/or a dermatology referral versus those that permit provisional monitoring. © 2014 American Cancer Society.

CERTAIN CONCEPTS OF “PRAMEHA” (DIABETES) IN AYURVEDA (INDIAN SYSTEM OF MEDICINE) WITH SPECIAL REFERENCE TO THE RELATIONSHIP BETWEEN ANCIENT INDIAN AND MODERN THOUGHTS

PubMed Central

Rajasekharan, S.; Raju, G.S.

1982-01-01

Prameha (Diabetes) which has been a global problem is well described in the ancient Indian classics life the Vedas and the Ayurvedic works which ensued the Vedic period. In the present work, the authors have tried to focus the narrations on pramehas in Vedic literature with special reference to the “Kauchika Soothra” of Atharva Veda. A new hypothesis comparing the actions of pittatejas which is set free by the pitta dharakala with the actions of the hormones like insulin and glucagon is also discussed. The aetiopathogenesis of pramehas as described by the Ayurvedic authors with a glance to the therapeutic measures is also included in the study PMID:22556947

The kidney allocation score: methodological problems, moral concerns and unintended consequences.

PubMed

Hippen, B

2009-07-01

The growing disparity between the demand for and supply of kidneys for transplantation has generated interest in alternative systems of allocating kidneys from deceased donors. This personal viewpoint focuses attention on the Kidney Allocation Score (KAS) proposal promulgated by the UNOS/OPTN Kidney Committee. I identify several methodological and moral flaws in the proposed system, concluding that any iteration of the KAS proposal should be met with more skepticism than sanguinity.

Correlates of hepatitis B virus health-related behaviors of Korean Americans: a situation-specific nursing theory.

PubMed

Lee, Haeok; Fawcett, Jacqueline; Yang, Jin Hyang; Hann, Hie-Won

2012-12-01

The purpose of this article is to explain the evolution of a situation-specific theory developed to enhance understanding of health-related behaviors of Korean Americans (KAs) who have or are at risk for a chronic hepatitis B virus (HBV) infection. The situation-specific theory evolved from an integration of the Network Episode Model, studies of health-related behaviors of people with HBV infection, and our studies of and practice experiences with Asian American individuals with HBV infection. The major concepts of the theory are sociocultural context, social network, individual-level factors, illness experience, and health-related behaviors. The major propositions of the theory are that sociocultural context, social network, and individual-level factors influence the illness experience, and that sociocultural context, social network, individual-level factors, and the illness experience influence health-related behaviors of KAs who have or are at risk for HBV infection. This situation-specific theory represents a translation of abstract concepts into clinical reality. The theory is an explanation of correlates of health-related HBV behaviors of KAs. The next step is to develop and test the effectiveness of a nursing intervention designed to promote behaviors that will enhance the health of KAs who have or are at risk for HBV infection, and that takes into account sociocultural context, social network, individual-level factors, and illness experience. © 2012 Sigma Theta Tau International.

The role of social support and social networks in health information-seeking behavior among Korean Americans: a qualitative study.

PubMed

Kim, Wonsun; Kreps, Gary L; Shin, Cha-Nam

2015-04-28

This study used social network theory to explore the role of social support and social networks in health information-seeking behavior among Korean American (KA) adults. A descriptive qualitative study using a web-based online survey was conducted from January 2013 to April 2013 in the U.S. The survey included open-ended questions about health information-seeking experiences in personal social networks and their importance in KA adults. Themes emerging from a constant comparative analysis of the narrative comments by 129 of the 202 respondents were analyzed. The sample consisted of 129 KA adults, 64.7% female, with a mean age of 33.2 (SD = 7.7). Friends, church members, and family members were the important network connections for KAs to obtain health information. KAs looked for a broad range of health information from social network members, from recommendations and reviews of hospitals/doctors to specific diseases or health conditions. These social networks were regarded as important for KAs because there were no language barriers, social network members had experiences similar to those of other KAs, they felt a sense of belonging with those in their networks, the network connections promoted increased understanding of different health care systems of the U.S. system, and communication with these network connections helped enhance feelings of being physically and mentally healthy. This study demonstrates the important role that social support and personal social networks perform in the dissemination of health information for a large ethnic population, KAs, who confront distinct cultural challenges when seeking health information in the U.S. Data from this study also illustrate the cultural factors that influence health information acquisition and access to social support for ethnic minorities. This study provides practical insights for professionals in health information services, namely, that social networks can be employed as a channel for disseminating health information to immigrants.

An arsenate-reducing and alkane-metabolizing novel bacterium, Rhizobium arsenicireducens sp. nov., isolated from arsenic-rich groundwater.

PubMed

Mohapatra, Balaram; Sarkar, Angana; Joshi, Swati; Chatterjee, Atrayee; Kazy, Sufia Khannam; Maiti, Mrinal Kumar; Satyanarayana, Tulasi; Sar, Pinaki

2017-03-01

A novel arsenic (As)-resistant, arsenate-respiring, alkane-metabolizing bacterium KAs 5-22 T , isolated from As-rich groundwater of West Bengal was characterized by physiological and genomic properties. Cells of strain KAs 5-22 T were Gram-stain-negative, rod-shaped, motile, and facultative anaerobic. Growth occurred at optimum of pH 6.0-7.0, temperature 30 °C. 16S rRNA gene affiliated the strain KAs 5-22 T to the genus Rhizobium showing maximum similarity (98.4 %) with the type strain of Rhizobium naphthalenivorans TSY03b T followed by (98.0 % similarity) Rhizobium selenitireducens B1 T . The genomic G + C content was 59.4 mol%, and DNA-DNA relatedness with its closest phylogenetic neighbors was 50.2 %. Chemotaxonomy indicated UQ-10 as the major quinone; phosphatidylethanolamine, phosphatidylglycerol, and diphosphatidylglycerol as major polar lipids; C 16:0 , C 17:0 , 2-OH C 10:0 , 3-OH C 16:0 , and unresolved C 18:1 ɷ7C/ɷ9C as predominant fatty acids. The cells were found to reduce O 2 , As 5+ , NO 3 - , SO 4 2- and Fe 3+ as alternate electron acceptors. The strain's ability to metabolize dodecane or other alkanes as sole carbon source using As 5+ as terminal electron acceptor was supported by the presence of genes encoding benzyl succinate synthase (bssA like) and molybdopterin-binding site (mopB) of As 5+ respiratory reductase (arrA). Differential phenotypic, chemotaxonomic, genotypic as well as physiological properties revealed that the strain KAs 5-22 T is separated from its nearest recognized Rhizobium species. On the basis of the data presented, strain KAs 5-22 T is considered to represent a novel species of the genus Rhizobium, for which the name Rhizobium arsenicireducens sp. nov. is proposed as type strain (=LMG 28795 T =MTCC 12115 T ).

Colorectal Cancer Screening among Korean Americans in Chicago: Does It Matter Whether They had the Screening in Korea or the US?

PubMed

Lee, Shin Young

2018-05-26

Background: Colorectal cancer (CRC) is one of the most common cancers in Korean Americans (KAs) and CRC screening can detect CRC early and may reduce the incidence of CRC by leading to removal of precancerous polyps. Many KAs in the US leave the country, primarily to travel to Korea, for health screening. The aim of this study was to (a) assess CRC screening rates, including fecal occult blood test (FOBT), flexible sigmoidoscopy, and colonoscopy and (b) explore factors related to these tests among KAs by location of CRC screening. Methods: Descriptive and correlational research design with cross-sectional surveys was used with 210 KAs. Socio-demographics (age, gender, years in the US, marital status, education, employment, household income, and proficiency in spoken English), access to health care (health insurance and usual source of health care), and location of CRC screening utilization (Korea, the US, or both Korea and US) were measured and analyzed using descriptive statistics and multinominal logistic regression. Results: Out of 133 KA participants who had had lifetime CRC screening (i.e., had ever had FOBT, flexible sigmoidoscopy, or colonoscopy), 19% had visited Korea and undergone CRC screening in their lifetimes. Among socio-demographic factors and access to health care factors, having a usual source of health care in the US (OR=8.45) was significantly associated with having undergone lifetime CRC screening in the US. Having health insurance in the US and having had lifetime CRC screening in the US were marginally significant (OR=2.54). Conclusion: Access to health care in the US is important for KAs to have CRC screening in the US. As medical tourism has been increasing globally, the location of CRC screening utilization must be considered in research on cancer screening to determine correlates of CRC screening.

Reaction mechanism of recombinant 3-oxoacyl-(acyl-carrier-protein) synthase III from Cuphea wrightii embryo, a fatty acid synthase type II condensing enzyme.

PubMed

Abbadi, A; Brummel, M; Schütt, B S; Slabaugh, M B; Schuch, R; Spener, F

2000-01-01

A unique feature of fatty acid synthase (FAS) type II of higher plants and bacteria is 3-oxoacyl-[acyl-carrier-protein (ACP)] synthase III (KAS III), which catalyses the committing condensing reaction. Working with KAS IIIs from Cuphea seeds we obtained kinetic evidence that KAS III catalysis follows a Ping-Pong mechanism and that these enzymes have substrate-binding sites for acetyl-CoA and malonyl-ACP. It was the aim of the present study to identify these binding sites and to elucidate the catalytic mechanism of recombinant Cuphea wrightii KAS III, which we expressed in Escherichia coli. We engineered mutants, which allowed us to dissect the condensing reaction into three stages, i.e. formation of acyl-enzyme, decarboxylation of malonyl-ACP, and final Claisen condensation. Incubation of recombinant enzyme with [1-(14)C]acetyl-CoA-labelled Cys(111), and the replacement of this residue by Ala and Ser resulted in loss of overall condensing activity. The Cys(111)Ser mutant, however, still was able to bind acetyl-CoA and to catalyse subsequent binding and decarboxylation of malonyl-ACP to acetyl-ACP. We replaced His(261) with Ala and Arg and found that the former lost activity, whereas the latter retained overall condensing activity, which indicated a general-base action of His(261). Double mutants Cys(111)Ser/His(261)Ala and Cys(111)Ser/His(261)Arg were not able to catalyse overall condensation, but the double mutant containing Arg induced decarboxylation of [2-(14)C]malonyl-ACP, a reaction indicating the role of His(261) in general-acid catalysis. Finally, alanine scanning revealed the involvement of Arg(150) and Arg(306) in KAS III catalysis. The results offer for the first time a detailed mechanism for a condensing reaction catalysed by a FAS type II condensing enzyme.

Reaction mechanism of recombinant 3-oxoacyl-(acyl-carrier-protein) synthase III from Cuphea wrightii embryo, a fatty acid synthase type II condensing enzyme.

PubMed Central

Abbadi, A; Brummel, M; Schütt, B S; Slabaugh, M B; Schuch, R; Spener, F

2000-01-01

A unique feature of fatty acid synthase (FAS) type II of higher plants and bacteria is 3-oxoacyl-[acyl-carrier-protein (ACP)] synthase III (KAS III), which catalyses the committing condensing reaction. Working with KAS IIIs from Cuphea seeds we obtained kinetic evidence that KAS III catalysis follows a Ping-Pong mechanism and that these enzymes have substrate-binding sites for acetyl-CoA and malonyl-ACP. It was the aim of the present study to identify these binding sites and to elucidate the catalytic mechanism of recombinant Cuphea wrightii KAS III, which we expressed in Escherichia coli. We engineered mutants, which allowed us to dissect the condensing reaction into three stages, i.e. formation of acyl-enzyme, decarboxylation of malonyl-ACP, and final Claisen condensation. Incubation of recombinant enzyme with [1-(14)C]acetyl-CoA-labelled Cys(111), and the replacement of this residue by Ala and Ser resulted in loss of overall condensing activity. The Cys(111)Ser mutant, however, still was able to bind acetyl-CoA and to catalyse subsequent binding and decarboxylation of malonyl-ACP to acetyl-ACP. We replaced His(261) with Ala and Arg and found that the former lost activity, whereas the latter retained overall condensing activity, which indicated a general-base action of His(261). Double mutants Cys(111)Ser/His(261)Ala and Cys(111)Ser/His(261)Arg were not able to catalyse overall condensation, but the double mutant containing Arg induced decarboxylation of [2-(14)C]malonyl-ACP, a reaction indicating the role of His(261) in general-acid catalysis. Finally, alanine scanning revealed the involvement of Arg(150) and Arg(306) in KAS III catalysis. The results offer for the first time a detailed mechanism for a condensing reaction catalysed by a FAS type II condensing enzyme. PMID:10600651

Skin in Health and Diseases in Ṛgveda Saṃhiṭa: An Overview

PubMed Central

Mukhopadhyay, Amiya Kumar

2013-01-01

Ṛgveda is the oldest religious book of the Aryans. It picturises the early lives of the Aryans. We get mention of various diseases in this Veda. Skin - both in health and diseases had caught attention of the Vedic sages. Skin was not merely an organ of attraction and look but its colour was important socially. Mentions of various diseases like leprosy, guinea worm, jaundice etc., are interesting. Mention of different disorders of the nails and hair are also there, though in a very primitive and mystic form. Management strategy was consisted of herbs, amulates, chanting of mantras, touching the body, uses of water and sunrays etc. This may be presumed that this Veda founded the base for the Āyurveda of the later period. PMID:24249889

Skin in health and diseases in ṛgveda saṃhiṭa: an overview.

PubMed

Mukhopadhyay, Amiya Kumar

2013-11-01

Ṛgveda is the oldest religious book of the Aryans. It picturises the early lives of the Aryans. We get mention of various diseases in this Veda. Skin - both in health and diseases had caught attention of the Vedic sages. Skin was not merely an organ of attraction and look but its colour was important socially. Mentions of various diseases like leprosy, guinea worm, jaundice etc., are interesting. Mention of different disorders of the nails and hair are also there, though in a very primitive and mystic form. Management strategy was consisted of herbs, amulates, chanting of mantras, touching the body, uses of water and sunrays etc. This may be presumed that this Veda founded the base for the Āyurveda of the later period.

AFOSR PRET: Homeostatic & Circadian Regulation of Wakefulness During Jet Lag and Sleep Deprivation: Effect of Wake-Promoting Countermeasures

DTIC Science & Technology

2005-05-31

Behavioral Monitor 42 Samuel Rikoon Behavioral Monitor Jenna Rimberg Behavioral Monitor Elizabeth Rossin Behavioral Monitor Luz- Adriana Samper Behavioral...reviews, dissertations supported in whole or in Part by the Center 2000 (n = 2) Journal articles, chapters, reviews, dissertations Kas , M.J.H., and D.M...2001. Dinges, D.F.: Stress, fatigue, and behavioral energy. Nutrition Reviews, 59(1): S30-S32, 2001. Kas , M.J.H., and D.M. Edgar. Scheduled

Targeted Delivery of Carbon Nanotubes to Cancer Cells

DTIC Science & Technology

2009-09-01

Taylor S, Li HP, Fernando KAS, Qu LW, Wang W, Gu LR, Zhou B, Sun YP. Advances toward bioapplications of carbon nanotubes. J Mater Chem. 14: 527...respectively. For car- boxylated-CNTs and RFB4-coupled CNTs, 20 ll of the dispersion was spun cast on to freshly cleaved mica at 3500 rpm for 30 sec...Lin Y, Taylor S, Li HP, Fernando KAS, Qu LW, Wang W, Gu LR, Zhou B, Sun YP. Advances toward bioapplications of carbon nano- tubes. J Mater Chem

Synthesis, molecular modeling and biological evaluation of PSB as targeted antibiotics.

PubMed

Cheng, Kui; Zheng, Qing-Zhong; Hou, Jin; Zhou, Yang; Liu, Chang-Hong; Zhao, Jing; Zhu, Hai-Liang

2010-04-01

We described here the design, synthesis, molecular modeling, and biological evaluation of a series of peptide and Schiff bases (PSB) small molecules, inhibitors of Escherichia coli beta-Ketoacyl-acyl carrier protein synthase III (ecKAS III). The initial lead compound was reported by us previously, we continued to carry out structure-activity relationship studies and optimize the lead structure to potent inhibitors in this research. The results demonstrated that both N-(2-(3,5-dichloro-2-hydroxybenzylideneamino)propyl)-2-hydroxybenzamide (1f) and 2-hydroxy-N-(2-(2-hydroxy-5-iodobenzylideneamino)propyl)-4-methylbenzamide (3e) posses good ecKAS III inhibitory activity and well binding affinities by bonding Gly152/Gly209 of ecKAS III and fit into the mouth of the substrate tunnel, and can be as potential antibiotics agent, displaying minimal inhibitory concentration values in the range 0.20-3.13microg/mL and 0.39-3.13microg/mL against various bacteria. Copyright 2010 Elsevier Ltd. All rights reserved.

Electrostatics of cysteine residues in proteins: Parameterization and validation of a simple model

PubMed Central

Salsbury, Freddie R.; Poole, Leslie B.; Fetrow, Jacquelyn S.

2013-01-01

One of the most popular and simple models for the calculation of pKas from a protein structure is the semi-macroscopic electrostatic model MEAD. This model requires empirical parameters for each residue to calculate pKas. Analysis of current, widely used empirical parameters for cysteine residues showed that they did not reproduce expected cysteine pKas; thus, we set out to identify parameters consistent with the CHARMM27 force field that capture both the behavior of typical cysteines in proteins and the behavior of cysteines which have perturbed pKas. The new parameters were validated in three ways: (1) calculation across a large set of typical cysteines in proteins (where the calculations are expected to reproduce expected ensemble behavior); (2) calculation across a set of perturbed cysteines in proteins (where the calculations are expected to reproduce the shifted ensemble behavior); and (3) comparison to experimentally determined pKa values (where the calculation should reproduce the pKa within experimental error). Both the general behavior of cysteines in proteins and the perturbed pKa in some proteins can be predicted reasonably well using the newly determined empirical parameters within the MEAD model for protein electrostatics. This study provides the first general analysis of the electrostatics of cysteines in proteins, with specific attention paid to capturing both the behavior of typical cysteines in a protein and the behavior of cysteines whose pKa should be shifted, and validation of force field parameters for cysteine residues. PMID:22777874

Acidity of edge surface sites of montmorillonite and kaolinite

NASA Astrophysics Data System (ADS)

Liu, Xiandong; Lu, Xiancai; Sprik, Michiel; Cheng, Jun; Meijer, Evert Jan; Wang, Rucheng

2013-09-01

Acid-base chemistry of clay minerals is central to their interfacial properties, but up to now a quantitative understanding on the surface acidity is still lacking. In this study, with first principles molecular dynamics (FPMD) based vertical energy gap technique, we calculate the acidity constants of surface groups on (0 1 0)-type edges of montmorillonite and kaolinite, which are representatives of 2:1 and 1:1-type clay minerals, respectively. It shows that tbnd Si-OH and tbnd Al-OH2OH groups of kaolinite have pKas of 6.9 and 5.7 and those of montmorillonite have pKas of 7.0 and 8.3, respectively. For each mineral, the calculated pKas are consistent with the experimental ranges derived from fittings of titration curves, indicating that tbnd Si-OH and tbnd Al-OH2OH groups are the major acidic sites responsible to pH-dependent experimental observations. The effect of Mg substitution in montmorillonite is investigated and it is found that Mg substitution increases the pKas of the neighboring tbnd Si-OH and tbnd Si-OH2 groups by 2-3 pKa units. Furthermore, our calculation shows that the pKa of edge tbnd Mg-(OH2)2 is as high as 13.2, indicating the protonated state dominates under common pH. Together with previous adsorption experiments, our derived acidity constants suggest that tbnd Si-O- and tbnd Al-(OH)2 groups are the most probable edge sites for complexing heavy metal cations.

Measuring and monitoring equity in access to deceased donor kidney transplantation.

PubMed

Stewart, D E; Wilk, A R; Toll, A E; Harper, A M; Lehman, R R; Robinson, A M; Noreen, S A; Edwards, E B; Klassen, D K

2018-05-07

The Organ Procurement and Transplantation Network monitors progress toward strategic goals such as increasing the number of transplants and improving waitlisted patient, living donor, and transplant recipient outcomes. However, a methodology for assessing system performance in providing equity in access to transplants was lacking. We present a novel approach for quantifying the degree of disparity in access to deceased donor kidney transplants among waitlisted patients and determine which factors are most associated with disparities. A Poisson rate regression model was built for each of 29 quarterly, period-prevalent cohorts (January 1, 2010-March 31, 2017; 5 years pre-kidney allocation system [KAS], 2 years post-KAS) of active kidney waiting list registrations. Inequity was quantified as the outlier-robust standard deviation (SD w ) of predicted transplant rates (log scale) among registrations, after "discounting" for intentional, policy-induced disparities (eg, pediatric priority) by holding such factors constant. The overall SD w declined by 40% after KAS implementation, suggesting substantially increased equity. Risk-adjusted, factor-specific disparities were measured with the SD w after holding all other factors constant. Disparities associated with calculated panel-reactive antibodies decreased sharply. Donor service area was the factor most associated with access disparities post-KAS. This methodology will help the transplant community evaluate tradeoffs between equity and utility-centric goals when considering new policies and help monitor equity in access as policies change. © 2018 The American Society of Transplantation and the American Society of Transplant Surgeons.

Knowledge and abilities catalog for nuclear power plant operators: Boiling water reactors, Revision 1

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

NONE

1995-08-01

The Knowledge and Abilities Catalog for Nuclear Power Plant Operators: Boiling-Water Reactors (BWRs) (NUREG-1123, Revision 1) provides the basis for the development of content-valid licensing examinations for reactor operators (ROs) and senior reactor operators (SROs). The examinations developed using the BWR Catalog along with the Operator Licensing Examiner Standards (NUREG-1021) and the Examiner`s Handbook for Developing Operator Licensing Written Examinations (NUREG/BR-0122), will cover the topics listed under Title 10, Code of Federal Regulations, Part 55 (10 CFR 55). The BWR Catalog contains approximately 7,000 knowledge and ability (K/A) statements for ROs and SROs at BWRs. The catalog is organized intomore » six major sections: Organization of the Catalog, Generic Knowledge and Ability Statements, Plant Systems grouped by Safety Functions, Emergency and Abnormal Plant Evolutions, Components, and Theory. Revision 1 to the BWR Catalog represents a modification in form and content of the original catalog. The K/As were linked to their applicable 10 CFR 55 item numbers. SRO level K/As were identified by 10 CFR 55.43 item numbers. The plant-wide generic and system generic K/As were combined in one section with approximately one hundred new K/As. Component Cooling Water and Instrument Air Systems were added to the Systems Section. Finally, High Containment Hydrogen Concentration and Plant Fire On Site evolutions added to the Emergency and Abnormal Plant Evolutions section.« less

Gaining insight into the physics of dynamic atomic force microscopy in complex environments using the VEDA simulator

NASA Astrophysics Data System (ADS)

Kiracofe, Daniel; Melcher, John; Raman, Arvind

2012-01-01

Dynamic atomic force microscopy (dAFM) continues to grow in popularity among scientists in many different fields, and research on new methods and operating modes continues to expand the resolution, capabilities, and types of samples that can be studied. But many promising increases in capability are accompanied by increases in complexity. Indeed, interpreting modern dAFM data can be challenging, especially on complicated material systems, or in liquid environments where the behavior is often contrary to what is known in air or vacuum environments. Mathematical simulations have proven to be an effective tool in providing physical insight into these non-intuitive systems. In this article we describe recent developments in the VEDA (virtual environment for dynamic AFM) simulator, which is a suite of freely available, open-source simulation tools that are delivered through the cloud computing cyber-infrastructure of nanoHUB (www.nanohub.org). Here we describe three major developments. First, simulations in liquid environments are improved by enhancements in the modeling of cantilever dynamics, excitation methods, and solvation shell forces. Second, VEDA is now able to simulate many new advanced modes of operation (bimodal, phase-modulation, frequency-modulation, etc.). Finally, nineteen different tip-sample models are available to simulate the surface physics of a wide variety different material systems including capillary, specific adhesion, van der Waals, electrostatic, viscoelasticity, and hydration forces. These features are demonstrated through example simulations and validated against experimental data, in order to provide insight into practical problems in dynamic AFM.

Gaining insight into the physics of dynamic atomic force microscopy in complex environments using the VEDA simulator.

PubMed

Kiracofe, Daniel; Melcher, John; Raman, Arvind

2012-01-01

Dynamic atomic force microscopy (dAFM) continues to grow in popularity among scientists in many different fields, and research on new methods and operating modes continues to expand the resolution, capabilities, and types of samples that can be studied. But many promising increases in capability are accompanied by increases in complexity. Indeed, interpreting modern dAFM data can be challenging, especially on complicated material systems, or in liquid environments where the behavior is often contrary to what is known in air or vacuum environments. Mathematical simulations have proven to be an effective tool in providing physical insight into these non-intuitive systems. In this article we describe recent developments in the VEDA (virtual environment for dynamic AFM) simulator, which is a suite of freely available, open-source simulation tools that are delivered through the cloud computing cyber-infrastructure of nanoHUB (www.nanohub.org). Here we describe three major developments. First, simulations in liquid environments are improved by enhancements in the modeling of cantilever dynamics, excitation methods, and solvation shell forces. Second, VEDA is now able to simulate many new advanced modes of operation (bimodal, phase-modulation, frequency-modulation, etc.). Finally, nineteen different tip-sample models are available to simulate the surface physics of a wide variety different material systems including capillary, specific adhesion, van der Waals, electrostatic, viscoelasticity, and hydration forces. These features are demonstrated through example simulations and validated against experimental data, in order to provide insight into practical problems in dynamic AFM.

Carbonic anhydrase activators: activation of the archaeal beta-class (Cab) and gamma-class (Cam) carbonic anhydrases with amino acids and amines.

PubMed

Innocenti, Alessio; Zimmerman, Sabrina A; Scozzafava, Andrea; Ferry, James G; Supuran, Claudiu T

2008-12-01

Activation of the archaeal beta-class (Cab) and gamma-class (Cam) carbonic anhydrases (CAs, EC 4.2.1.1) with a series of natural and non-natural amino acids and aromatic/heterocyclic amines has been investigated. Cab, Zn-Cam and Co-Cam showed an activation profile with natural, L- and D-amino acids very different of those of the alpha-class enzymes CA I, II and III. Most of these compounds showed medium efficacy as archaeal CA activators, except for D-Phe and L-Tyr which were effective Cab activators (K(A)s of 10.3-10.5 microM), 2-pyridylmethylamine and 1-(2-aminoethyl)-piperazine which effectively activated Zn-Cam (K(A)s of 10.1-11.4 microM) and serotonin, L-adrenaline and 2-pyridylmethylamine which were the best Co-Cam activators (K(A)s of 0.97-8.9 microM). We prove here that the activation mechanisms of the alpha-, beta-, and gamma-class CAs are similar, although the activation profiles with various compounds differ dramatically between these diverse enzymes.

Metagenomic Analysis of the Sponge Discodermia Reveals the Production of the Cyanobacterial Natural Product Kasumigamide by 'Entotheonella'.

PubMed

Nakashima, Yu; Egami, Yoko; Kimura, Miki; Wakimoto, Toshiyuki; Abe, Ikuro

2016-01-01

Sponge metagenomes are a useful platform to mine cryptic biosynthetic gene clusters responsible for production of natural products involved in the sponge-microbe association. Since numerous sponge-derived bioactive metabolites are biosynthesized by the symbiotic bacteria, this strategy may concurrently reveal sponge-symbiont produced compounds. Accordingly, a metagenomic analysis of the Japanese marine sponge Discodermia calyx has resulted in the identification of a hybrid type I polyketide synthase-nonribosomal peptide synthetase gene (kas). Bioinformatic analysis of the gene product suggested its involvement in the biosynthesis of kasumigamide, a tetrapeptide originally isolated from freshwater free-living cyanobacterium Microcystis aeruginosa NIES-87. Subsequent investigation of the sponge metabolic profile revealed the presence of kasumigamide in the sponge extract. The kasumigamide producing bacterium was identified as an 'Entotheonella' sp. Moreover, an in silico analysis of kas gene homologs uncovered the presence of kas family genes in two additional bacteria from different phyla. The production of kasumigamide by distantly related multiple bacterial strains implicates horizontal gene transfer and raises the potential for a wider distribution across other bacterial groups.

Leadership Development and Self-Development: An Empirical Study.

ERIC Educational Resources Information Center

McCollum, Bruce

1999-01-01

Describes a theory about consciousness and leadership practices derived from the Hindu Vedas. Shows how subjects who learned Transcendental Meditation as a self-development technique improved their leadership behaviors as measured by the Leadership Practices Inventory. (SK)

Mimansa

PubMed Central

Bavadekar, Shriprasad

2011-01-01

This paper considers the relevance to Ayurvedic education of Mimansa, one of the six “orthodox” systems of ancient Indian philosophy, which, like Ayurveda, regard the Vedas as supremely authoritative. At the postgraduate level, Mimansa assists the study of Ayurveda because it provides a system of resolving possible conflicts between statements in the texts of the Veda, which can also be applied to Ayurveda, when its own methodology of interpretation given in Tantrayukti falls short. Indeed, certain commentaries on the Ayurvedic texts are suggestive of the Mimansa perspective. The article provides illustrations of this from the courses taught at the Institute of Research in Ayurvedic Medicine, Jnana Prabhodini, indicating some details of the courses taught, and recounting feedback from the students. These show that a course in Mimansa has a useful role to play in encouraging students’ independent reading of the Ayurvedic texts and in maturing their own interpretations of sections that seem obscure. PMID:21731386

Evaluation of Veda, Inc. , central receiver solar collection system concept

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

Ator, J.

1981-08-01

The Unified Heliostat Array (UHA) is a geometrical heliostat field layout with rows of mirrors placed at various levels on terraces. The Veda Industrial Heliostat (VIH) is a toroidal segment mirror mounted on an equatorial mount. These two concepts are evaluated to assess the credibility of the optical designs and the validity of UHA and VIH performance estimates, to determine what the distinctive features embodied in UHA AND VIH concepts offer that more conventional central receiver technologies do not, and to determine where the UHA and VIH concepts might be most applicable in DOE's Solar Thermal Program. The UHA areamore » efficiency, flux density distribution, and beam safety are evaluated, and the feasibility of using a secondary mirror and the potential for special applications are assessed. The optical design, equatorial mount, and manufacturability of the VIH are evaluated. (LEW)« less

Small Hydropower in Latvia and Intellectualization of its Operating Systems / Par Mazo HIDROENERĢĒTIKU LATVIJĀ un TĀS Staciju VADĪBAS SISTĒMAS INTELEKTUALIZĀCIJU

NASA Astrophysics Data System (ADS)

Mahnitko, A.; Gerhards, J.; Linkevics, O.; Varfolomejeva, R.; Umbrasko, I.

2013-12-01

The authors estimate the potential for power generation from water resources of small and medium-sized rivers, which are abundant in Latvia. They propose the algorithm for optimal operation of a small-scale hydropower plant (SHPP) at the chosen optimality criterion in view of the plant's participation in the market. The choice of SHPP optimization algorithm is made based on two mathematical programming methods - dynamic and generalized reduced gradient ones. Approbation of the algorithm is illustrated by an example of optimized SHPP operation. Darbā analizētas tradicionālo un pieejamo vietējo atjaunojamo energoresursu - mazo un vidējo upju hidroresursa izmantošanas iespējas Latvijas enerģētikā. Tiek sniegts faktiskais materiāls šajā jautājumā, kas iegūts, balstoties uz oficiālos avotos publicētiem citu autoru iepriekš veiktajiem pētījumiem. Tiek atzīmēts, ka teritoriju, kas atrodas mazo upju tuvumā un nav ietvertas centralizētās elektroapgādes sistēmā, saimnieciskā apgūšana rada apstākļus patērētāju stimulēšanai izmantot autonomus vietējos energoresursus, ieskaitot hidroenerģiju, izmantojošas mazas jaudas energoiekārtas. Atjaunojamās enerģijas tehnoloģiju un iekārtu pastāvīga attīstība un pilnveidošanās veicinās mazo upju plūsmas izmantošanas elektroenerģijas ražošanas efektivitātes paaugstināšanos. Mūsdienu enerģētikas attīstības koncepcija, kas balstīta uz viedo tīklu (smart grids) izveidi, ļauj paaugstināt mazās hidroenerģētikas darbības efektivitāti, integrējot to elektroenerģētiskajā sistēmā. Mazo hidroelektrostaciju (MHES) darbības vadības sistēmas intelektualizācijas pamatā jābūt kompleksam algoritmam un programmām, kas ļauj tiešsaistes (online) režīmā nodrošināt izdevīgu MHES darbības grafiku (režīmu) maksimālā ienākuma gūšanai, balstoties uz zināmu elektroenerģijas cenas prognozi attiecīgajam laika periodam (diennaktij). MHES darbības optimizācijas algoritma, kas pēc būtības ir tās vadības pamats, izstrāde tiek veikta, balstoties uz klasiskās matemātiskas programmēšanas metodes - dinamiskās programmēšanas metodi un vispārināto reducēto gradienta metodi. Izstrādājot programmu kodus, kas realizē autonomā režīmā strādājošas MHES optimizācijas algoritmu, nepieciešams izmantot speciālas aprēķinu procedūras, kas ir adaptīvas pret konkrētiem MHES ūdens spiediena ierobežojumiem. Algoritma aprobācija veikta uz konkrētas MHES režīma optimizācijas piemēra.

Effect of Ayurveda Medications (Kasīsa Bhasma and Dhātrī Avaleha) on Iron Deficiency Anaemia: A Randomized Controlled Study

PubMed Central

Tubaki, Basavaraj Ramappa; Benni, Jyoti Mahadev; Rao, Niranjan; Prasad, Uchangi Nagaraja Rao

2016-01-01

Background: This paper explores the role that Ayurveda can play in the management of Iron Deficiency Anaemia, a major nutritional deficiency disorder affecting people across the globe. Methodology: Forty (40) patients suffering from Iron deficiency anaemia as per WHO guidelines, between the age group of 20 to 60 yrs of either sex participated in the study. Study was a randomized, controlled, open label clinical study. Patients were randomly divided into two groups: Group D (n = 20) received Dhārī avaleha 10 g twice a day after food. Group K (n = 20) received capsules Kasīsa bhasma 125 mg thrice a day. Both interventions were administered for 30 days and the subjects were followed up for next 30 days with placebo capsules to assess the sustainability of the effects. Assessments were done at baseline, 30th and 60th days. Primary outcome measure was hemoglobin estimation (Hb) and secondary outcome measures were the other hematological parameters such as Red blood cell (RBC) indices, total RBC count, Packed Cell volume (PCV) and Peripheral Blood smear study. Results: Both interventions produced significant improvements (P < 0.001). Kasīsa bhasma was better compared to dhātrī avaleha in terms of primary (P < 0.0001) and secondary outcomes. Comparison of outcomes from base line – 30th day, base line – 60th day and 30th – 60th day showed significant (P < 0.0001) improvement in both the groups in parameters such as haemoglobin, MCV and MCH. Hence improvements sustained during placebo intervened sustainability period also. Conclusions: Study effectively shows that Kasīsa bhasma is better then Dhātrī avaleha. Improvements by both interventions were sustained even during the sustainability period. PMID:28182020

Comparative analysis of complete orthologous centromeres from two subspecies of rice reveals rapid variation of centromere organization and structure.

PubMed

Wu, Jianzhong; Fujisawa, Masaki; Tian, Zhixi; Yamagata, Harumi; Kamiya, Kozue; Shibata, Michie; Hosokawa, Satomi; Ito, Yukiyo; Hamada, Masao; Katagiri, Satoshi; Kurita, Kanako; Yamamoto, Mayu; Kikuta, Ari; Machita, Kayo; Karasawa, Wataru; Kanamori, Hiroyuki; Namiki, Nobukazu; Mizuno, Hiroshi; Ma, Jianxin; Sasaki, Takuji; Matsumoto, Takashi

2009-12-01

Centromeres are sites for assembly of the chromosomal structures that mediate faithful segregation at mitosis and meiosis. This function is conserved across species, but the DNA components that are involved in kinetochore formation differ greatly, even between closely related species. To shed light on the nature, evolutionary timing and evolutionary dynamics of rice centromeres, we decoded a 2.25-Mb DNA sequence covering the centromeric region of chromosome 8 of an indica rice variety, 'Kasalath' (Kas-Cen8). Analysis of repetitive sequences in Kas-Cen8 led to the identification of 222 long terminal repeat (LTR)-retrotransposon elements and 584 CentO satellite monomers, which account for 59.2% of the region. A comparison of the Kas-Cen8 sequence with that of japonica rice 'Nipponbare' (Nip-Cen8) revealed that about 66.8% of the Kas-Cen8 sequence was collinear with that of Nip-Cen8. Although the 27 putative genes are conserved between the two subspecies, only 55.4% of the total LTR-retrotransposon elements in 'Kasalath' had orthologs in 'Nipponbare', thus reflecting recent proliferation of a considerable number of LTR-retrotransposons since the divergence of two rice subspecies of indica and japonica within Oryza sativa. Comparative analysis of the subfamilies, time of insertion, and organization patterns of inserted LTR-retrotransposons between the two Cen8 regions revealed variations between 'Kasalath' and 'Nipponbare' in the preferential accumulation of CRR elements, and the expansion of CentO satellite repeats within the core domain of Cen8. Together, the results provide insights into the recent proliferation of LTR-retrotransposons, and the rapid expansion of CentO satellite repeats, underlying the dynamic variation and plasticity of plant centromeres.

Improved training tolerance by supplementation with α-Keto acids in untrained young adults: a randomized, double blind, placebo-controlled trial

PubMed Central

2012-01-01

Background Exercise causes a variety of physiological and metabolic changes that can in turn reduce exercise tolerance. One of the potential mechanisms responsible for fatigue is “exercise-induced hyperammonemia”. Previous studies have shown that supplementation with amino acids can increase training tolerance. The α-keto acids are biochemical analogs of amino acids and can be converted to amino acids through transamination, thus reducing the cellular ammonia level. This double blind, placebo-controlled study was designed to investigate the effects of α-keto acid supplementation (KAS) on training tolerance, training effect, and stress-recovery state. Methods Thirty-three untrained young male adults underwent four weeks of training (5 sessions/week; 30 minutes running at the individual anaerobic threshold followed by 3 x 3 minute sprints/each session). Throughout the 4 weeks of training and one week of recovery, subjects took α-ketoglutarate (AKG group, 0.2 g/kg/d, n = 9), branched-chain keto acids (BCKA group, 0.2 g/kg/d, n = 12) or isocaloric placebo (control group, n = 12) daily. Results The 4th week training volume, maximum power output and muscle torque were higher in the AKG group (175 ± 42 min, 412 ± 49 Watts and 293 ± 58 Newton meters, respectively, P<0.05) and the BCKA group (158 ± 35, 390 ± 29 and 273 ± 47, P<0.05) than in the control group (92 ± 70, 381 ± 67 and 233 ± 43). The general stress and emotional exhaustion as assessed by the rest-stress-questionnaire-sport after the 3rd week of training increased significantly in the control group (P<0.05), but not in the KAS groups. Conclusions Under KAS, subjects could bear a higher training volume and reach a higher power output and peak muscle torque, accompanied by a better stress-recovery-state. Thus, KAS improves exercise tolerance and training effects along with a better stress-recovery state. Whether the improved training tolerance by KAS is associated with effects on ammonia homeostasis requires further observation. PMID:22857787

Geomorphology and age of the Marocche di Dro rock avalanches (Trentino, Italy)

NASA Astrophysics Data System (ADS)

Ivy-Ochs, S.; Martin, S.; Campedel, P.; Hippe, K.; Alfimov, V.; Vockenhuber, C.; Andreotti, E.; Carugati, G.; Pasqual, D.; Rigo, M.; Viganò, A.

2017-08-01

The Marocche di Dro deposits in the lower Sarca Valley are some of the most distinctive rock avalanche deposits of the Alps. We use geomorphology and cosmogenic 36Cl exposure dating of boulders to divide the Marocche di Dro deposits into two rock avalanche bodies; the Marocca Principale to the north and the Kas to the south. The deposits were previously undated and had been mapped as up to five different events. The largest event Marocca Principale, which comprises an estimated 1000 106 m3 of predominantly Rotzo Formation limestones, occurred 5300 ± 860 yr ago. The release area is located mainly in the alcove between Mt. Casale and Mt. Granzoline, but likely extends all the way to Mt. Brento. The Kas event took place 1080 ± 160 yr ago with detachment below Mt. Brento. The Kas debris, with an estimated volume of 300 106 m3, buried the southern third of the Marocca Principale deposit. Kas presents a barren, stark landscape dominated by house-sized Tovel Member Rotzo Formation boulders bearing distinctive chert lenses. Both the extreme relief of the rock wall (more than 1300 m) and the tectonic setting predispose the range front to massive failure. For the two events, initially translational movement likely quickly evolved into complex failure and massive collapse. Run-out across the valley of several kilometers and run-up on the opposite slope of hundreds of meters followed. A summary of all dated and large historical landslides in the Alps underlines the periods of enhanced slope activity discussed in the literature: 10-9 kyr, 5-3 kyr, and 2-1 kyr, the latter especially for the Southern Alps. No deposits of the first temporal cluster are found at Marocche di Dro. The age of Marocca Principale at 5300 ± 860 yr suggests occurrence during the second period. Failure may have been related to the shift to wetter, colder climate at the transition from the middle to the late Holocene. Nevertheless, a seismic trigger cannot be ruled out. For the Kas rock avalanche at 1080 ± 160 yr ago we implicate the ;Middle Adige Valley; (1046 CE) earthquake as trigger. Its epicentral distance is much closer to the Sarca Valley in comparison to that of the Verona earthquake (1117 CE).

Nicholas Gilroy | NREL

Science.gov Websites

Nicholas Gilroy desc Nicholas Gilroy Geospatial Data Scientist II Nicholas.Gilroy@nrel.gov | 303 -384-7354 Nicholas Gilroy is a member of the Geospatial Data Science team within the Systems Modeling (AAG) Featured Publications Veda, Santosh, Zhang, Yingchen, Tan, Jin, Chartan, Erol Kevin, Gilroy

Structural and chemical requirements for hydroxychlorobiphenyls to uncouple rat liver mitochondria and potentiation of uncoupling with aroclor 1254.

PubMed

Ebner, K V; Braselton, W E

1987-01-01

Rat hepatic mitochondrial permeability and succinate + valinomycin-dependent swelling were studied in the presence of hydroxy derivatives of polychlorinated biphenyls (PCBOHs), Aroclor 1254 (ARO) and combinations of both. PCBOHs with two or more chlorines and pKas greater than 8.0 (PCBOH I) induced passive swelling in a potassium acetate-sucrose medium (pH 7.2), maximally stimulated succinate respiration, and suppressed ADP-stimulated H+ uptake. Mono- and certain dichlorinated biphenylols with similar high pKas (PCBOH II) were ineffective. Para-hydroxy PCBs with chlorines substituted in the 3,5 positions and with pKas near 6.8 (PCBOH III) inhibited succinate + valinomycin swelling and ADP-stimulated H+ and oxygen uptake. The efficacy of both PCBOH I and III derivatives required the presence of a hydroxyl moiety and increased directly with the degree of chlorination. Coplanarity was not a determining factor for PCBOH I compounds. ARO activated succinate + valinomycin swelling at low concentrations (3-25 nmol/mg protein) but inhibited at higher concentrations (greater than 40 nmol/mg). Activating concentrations of ARO potentiated the influence of PCBOHs on mitochondria. The uncoupling effects of the PCBOHs and ARO involved permeability changes of the inner membrane, respiratory inhibition, or combinations of both.

Rhetoric of India: A Selected, Interdisciplinary Bibliography.

ERIC Educational Resources Information Center

Chandler, Daniel Ross

This 98-item bibliography lists works pertaining to the philosophical and religious literature of India, a literature which has long earned the respect of distinguished Western scholars. Included are: foundational works of Indian culture, such as the Bhagavad-Gita, the Holy Vedas, and the Upanishads; works on the rhetorical tradition and…

Ghosts of Mathematicians Past: Bharati Krishna and Gabriel Cramer

ERIC Educational Resources Information Center

Fitzherbert, John

2017-01-01

Jagadguru Shankaracharya Swami Bharati Krishna Tirtha (commonly abbreviated to Bharati Krishna) was a scholar who studied ancient Indian Veda texts and between 1911 and 1918 (vedicmaths.org, n.d.) and wrote a collection of 16 major rules and a number of minor rules which have collectively become known as the "sutras of Vedic…

Harappans and Aryans: Old and New Perspectives of Ancient Indian History.

ERIC Educational Resources Information Center

Manian, Padma

1998-01-01

Examines how nine world history texts treat the Harappan (Indus) civilization and the Aryans in ancient India. Analyzes the pioneering scholars of Indian studies, exploring the development of ideas about ancient Indian history. Discusses the ideas of recent scholars about the Aryan invasion theory, the Indus civilization, and the Vedas. (CMK)

Drinking habits in ancient India

PubMed Central

Somasundaram, Ottilingam; Raghavan, D. Vijaya; Murthy, A. G. Tejus

2016-01-01

Consumption of one or other form of intoxicating substances has been present throughout the history of the world. This article traces such use in the Indian subcontinent, both in North and South India. References to the use of intoxicants are to be found in the Vedas, the Great Epics, and the ancient Tamil literature. PMID:26985113

Industry Day Workshops | Energy Systems Integration Facility | NREL

Science.gov Websites

, 2017: Siemens-OMNETRIC Industry Day OMNETRIC Group demonstrated a distributed control hierarchy, based Systems Integration, NREL OMNETRIC Group: Grid Edge Communications and Control Utilizing an OpenFMB NREL Murali Baggu, Manager, Power Systems Operations and Control Group, NREL Santosh Veda, Research

History of evolution of the concept of medical ethics.

PubMed

Majumdar, Sisir K

2003-01-01

"Time present and time past are both perhaps present in time future and time future contained in time past".--Thomas Steams Eliot (1888-1965), Noble Literature Laureate, 1948. History and evolution of the concept of Medical Ethics is the classical example of this poetic expression. Virtually, every human society has some forces of myth to explain the origin of morality. Indian ethics was philosophical from its very birth. In the Vedas (1500 B.C.), ethics was an integral aspect of philosophical and religious speculation about the nature of reality. The Vedas says how people ought to live and is the oldest philosophical literature in the world. It was the first account of philosophical ethics in human history. The old Testament of (c. 200 B.C.) the Hebrew Bible (Greek--ta biblia--"the books") gives account of God giving the Ten Commandments--the oral and written Law engraved on tablets of Stone to Moses around 13th century B.C. on Mount Sinai (Arabic--Gebel Musa) the Mountain near the tip of the Sinai Peninsula in West Asia.

Affinity study on bovine serum albumin's peptides to amphiphilic gold nanoparticles: A test of epitopes and non-epitopes

NASA Astrophysics Data System (ADS)

Yuan, Ming; Li, Wanrong; Yang, Mingming; Huang, Xiufeng; Bai, Zhijun; Liu, Yushuang; Cai, Weijun; Wang, Yuqin; Zhang, Feng

2017-09-01

It is an inevitable event that nanoparticles (NPs) will encounter proteins/peptides in nano-medicine, so it has been significant to know their interaction mechanism before in vivo applications. Previously, a 105-amino-acid sequence had been reported as the binding site between bovine serum albumin (BSA) and amphiphilic polymer coated gold nanoparticles (AP-AuNPs) along with a mortise-tenon joint hypothesis. This article tested the affinity difference between two epitope peptide sequences such as: LGEYGFQNALIVR (S1), DAFLGSFLYEYSR (S2) and one non-epitope peptide sequence as: FDEHVKLVNELTEF (S3). With the photoluminescent amino acid residues, the fluorescence quenching method based on the nanometal surface energy transfer (NSET) principle was able to study the thermodynamics of the current binding system. The binding constants (Ka) were determined and followed the order as: Ka-S1 > Ka-S2 >> Ka-S3. Moreover, Hill constants indicated that cooperativity only presented in the interactions of AP-AuNP with either S1 or S2, but not for S3. Moreover, gel electrophoresis, surface plasmon resonance, atomic force microscopy and three dimensional fluorescence microscopy were all also used to comprehensively analyse the binding interaction mechanism. These results further provided useful information to better understand the mortise-tenon joint, which might find applications to nanofabrication and biomedicine.

Carbonic anhydrase activators. Activation of isoforms I, II, IV, VA, VII, and XIV with L- and D-phenylalanine and crystallographic analysis of their adducts with isozyme II: stereospecific recognition within the active site of an enzyme and its consequences for the drug design.

PubMed

Temperini, Claudia; Scozzafava, Andrea; Vullo, Daniela; Supuran, Claudiu T

2006-05-18

Activation of six human brain carbonic anhydrases (hCAs, EC 4.2.1.1), hCA I, II, IV, VA, VII, and XIV, with l-/d-phenylalanine was investigated kinetically and by X-ray crystallography. l-Phe was a potent activator of isozymes I, II, and XIV (K(A)s of 13-240 nM), a weaker activator of hCA VA and VII (K(A)s of 9.8-10.9 microM), and a quite inefficient hCA IV activator (K(A) of 52 microM). d-Phe showed good hCA II activatory properties (K(A) of 35 nM), being a moderate hCA VA, VII, and XIV (K(A)s of 4.6-9.7 microM) and a weak hCA I and IV activator (K(A)s of 63-86 microM). X-ray crystallography of the hCA II-l-Phe/d-Phe adducts showed the activators to be anchored at the entrance of the active site, participating in numerous bonds and hydrophobic interactions with amino acid residues His64, Thr200, Trp5, and Pro201. This is the first study showing different binding modes of stereoisomeric activators within the hCA II active site, with consequences for overall proton transfer processes (rate-determining for the catalytic cycle). It also points out differences of activation efficiency between various isozymes with structurally related activators, exploitable for designing alternative proton transfer pathways. CA activators may lead to the design of pharmacologically useful derivatives for the enhancement of synaptic efficacy, which may represent a conceptually new approach for the treatment of Alzheimer's disease, aging, and other conditions in which spatial learning and memory therapy must be enhanced. As the blood and brain concentrations of l-Phe are quite variable (30-73 microM), activity of some brain CAs may strongly be influenced by the level of activator(s) present in such tissues.

Korean American women's perceptions about physical examinations and cancer screening services offered in Korea: the influences of medical tourism on Korean Americans.

PubMed

Oh, Kyeung Mi; Jun, Jungmi; Zhou, Qiuping; Kreps, Gary

2014-04-01

Cancer is the leading cause of death for Korean-Americans (KAs), while cancer screening rates among KAs have been consistently low. Seven semi-structured focus group interviews with 34 KA women aged 40 or older in the Washington, DC metropolitan area were conducted to explore the perceptions of KA women about seeking physical examinations and cancer screening services in Korea. Data were analyzed using a framework approach. Informants positively perceived the use of health screening services in Korea in comparison to seeking such services in the US. Decision-making factors included cost benefits, high quality services, and more convenient screening procedures in Korea. These benefits outweighed the risks of delaying health care and travelling a vast distance with incurring additional travel costs. Motivations to seek these services in Korea included opportunities to visit their homeland and to enjoy comfortable communication with their native language. The increase of available information about Korean medical services due to the industry's aggressive marketing/PR was identified as a facilitator. Most informants did not recognize possible negative health outcomes of obtaining services in Korea such as inappropriate follow up care if having abnormal findings. Educational programs are needed to educate KAs about the benefits and risks of getting the services in Korea and proper follow up care in the US. Health care providers need to know the different cancer risks and screening needs for this population.

Measuring smoking knowledge, attitudes and services (S-KAS) among clients in addiction treatment

PubMed Central

Guydish, Joseph; Tajima, Barbara; Chan, Mable; Delucchi, Kevin L.; Ziedonis, Douglas

2010-01-01

Background Addiction treatment programs are increasingly working to address prevalent and comorbid tobacco dependence in their service populations. However at present there are few published measurement tools, with known psychometric properties, that can be used to assess client-level constructs related to tobacco dependence in addiction treatment settings. Following on previous work that developed a staff-level survey instrument, this report describes the development and measurement characteristics of the Smoking Knowledge, Attitudes and Services (S-KAS) for use with clients in addiction treatment settings. Method 250 clients enrolled in residential drug abuse treatment programs were surveyed. Summary statistics were used to characterize both the participants and their responses, and exploratory factor analysis (EFA) was used to examine the underlying factor structure. Results Examination of the rotated factor pattern indicated that the latent structure was formed by one Knowledge factor, one Attitude factor, and two “service” factors reflecting Program Services and Clinician Services related to tobacco dependence. Standardized Cronbach’s alpha coefficients for the four scales were, respectively, .57, .75, .82 and .82. Conclusions The proposed scales have reasonably good psychometric characteristics, although the knowledge scale leaves room for improvement, and will allow researchers to quantify client knowledge, attitudes and services regarding tobacco dependence treatment. Researchers, program administrators, and clinicians may find the S-KAS useful in changing organizational culture and clinical practices related to tobacco addiction, help in program evaluation studies, and in tracking and improving client motivation. PMID:21055884

Decarboxylation of malonyl-(acyl carrier protein) by 3-oxoacyl-(acyl carrier protein) synthases in plant fatty acid biosynthesis.

PubMed Central

Winter, E; Brummel, M; Schuch, R; Spener, F

1997-01-01

In order to identify regulatory steps in fatty acid biosynthesis, the influence of intermediate 3-oxoacyl-(acyl carrier proteins) (3-oxoacyl-ACPs) and end-product acyl-ACPs of the fatty acid synthase reaction on the condensation reaction was investigated in vitro, using total fatty acid synthase preparations and purified 3-oxoacyl-ACP synthases (KASs; EC 2.3.1.41) from Cuphea lanceolata seeds. KAS I and II in the fatty acid synthase preparations were assayed for the elongation of octanoyl- and hexadecanoyl-ACP respectively, and the accumulation of the corresponding condensation product 3-oxoacyl-ACP was studied by modulating the content of the reducing equivalentS NADH and NADPH. Complete omission of reducing equivalents resulted with either KAS in the abnormal synthesis of acetyl-ACP from malonyl-ACP by a decarboxylation reaction. Supplementation with NADPH or NADH, separately or in combination with recombinant 3-oxoacyl-ACP reductase (EC 1.1.1.100), led to a decrease in the amount of acetyl-ACP and a simultaneous increase in elongation products. This demonstrates that the accumulation of 3-oxoacyl-ACP inhibits the condensation reaction on the one hand, and induces the decarboxylation of malonyl-ACP on the other. By carrying out similar experiments with purified enzymes, this decarboxylation was attributed to the action of KAS. Our data point to a regulatory mechanism for the degradation of malonyl-ACP in plants which is activated by the accumulation of the fatty acid synthase intermediate 3-oxoacyl-ACP. PMID:9020860

Decarboxylation of malonyl-(acyl carrier protein) by 3-oxoacyl-(acyl carrier protein) synthases in plant fatty acid biosynthesis.

PubMed

Winter, E; Brummel, M; Schuch, R; Spener, F

1997-01-15

In order to identify regulatory steps in fatty acid biosynthesis, the influence of intermediate 3-oxoacyl-(acyl carrier proteins) (3-oxoacyl-ACPs) and end-product acyl-ACPs of the fatty acid synthase reaction on the condensation reaction was investigated in vitro, using total fatty acid synthase preparations and purified 3-oxoacyl-ACP synthases (KASs; EC 2.3.1.41) from Cuphea lanceolata seeds. KAS I and II in the fatty acid synthase preparations were assayed for the elongation of octanoyl- and hexadecanoyl-ACP respectively, and the accumulation of the corresponding condensation product 3-oxoacyl-ACP was studied by modulating the content of the reducing equivalentS NADH and NADPH. Complete omission of reducing equivalents resulted with either KAS in the abnormal synthesis of acetyl-ACP from malonyl-ACP by a decarboxylation reaction. Supplementation with NADPH or NADH, separately or in combination with recombinant 3-oxoacyl-ACP reductase (EC 1.1.1.100), led to a decrease in the amount of acetyl-ACP and a simultaneous increase in elongation products. This demonstrates that the accumulation of 3-oxoacyl-ACP inhibits the condensation reaction on the one hand, and induces the decarboxylation of malonyl-ACP on the other. By carrying out similar experiments with purified enzymes, this decarboxylation was attributed to the action of KAS. Our data point to a regulatory mechanism for the degradation of malonyl-ACP in plants which is activated by the accumulation of the fatty acid synthase intermediate 3-oxoacyl-ACP.

School Desegregation in Tempe, Arizona: A Staff Report of the U.S. Commission on Civil Rights.

ERIC Educational Resources Information Center

Commission on Civil Rights, Washington, DC.

This is a report on school desegregation in Tempe, Arizona. The desegregation plan focused on the Guadalupe community, specifically, the Veda B. Frank Elementary School. In 1972-73 this school had a minority student enrollment of 92%, of which 90% were Mexican Americans. The reassignment of students required by the plan affected Mexican American…

Inhibition of human low-density lipoprotein oxidation in vitro by Maharishi Ayur-Veda herbal mixtures.

PubMed

Sharma, H M; Hanna, A N; Kauffman, E M; Newman, H A

1992-12-01

In this study, we examined the effect of the Maharishi Ayur-Veda herbal mixtures (MAHMs) Maharishi Amrit Kalash-4 and -5 (M-4 and M-5), MA-631, and Maharishi Coffee Substitute (MCS) on low-density lipoprotein (LDL) oxidation and compared the potency of these mixtures to ascorbic acid, alpha-tocopherol, and probucol. LDL was incubated in 95% air and 5% CO2, with or without 3 microM Cu(+2), in the presence or absence of MAHMs, for 6 or 24 h. In a separate experiment, LDL was incubated as above except MAHMs were added at 0, 1.5, and 3.5 h after incubation started to assess their effect on initiation and propagation of LDL oxidation. Our results demonstrate that MAHMs caused concentration-dependent inhibition of LDL oxidation as assessed by thiobarbituric acid-reactive substances and electrophoretic mobility. The MAHM showed more antioxidant potency in preventing LDL oxidation than ascorbic acid, alpha-tocopherol, or probucol. Also, MAHMs inhibited both initiation and propagation of cupric ion-catalyzed LDL oxidation. These results suggest the importance of further research on these herbal mixtures in the investigation of atherosclerosis and free radical-induced injury.

[Massage and health].

PubMed

Sagrera Ferrándiz, Jordi

2003-05-01

In this first article, the author, Dr. Sagrera Ferrandiz, introduces us to the most generic aspects of massage and its relationship with health. In order to do so, he carries out a historical review in the use of massage beginning with the Vedas, Hinduism's sacred texts, and ending in our days. In future articles, the author will deal with different types and uses of massage and their relationships with health.

The ASCENT (Allocation System Changes for Equity in Kidney Transplantation) Study: a Randomized Effectiveness-Implementation Study to Improve Kidney Transplant Waitlisting and Reduce Racial Disparity.

PubMed

Patzer, Rachel E; Smith, Kayla; Basu, Mohua; Gander, Jennifer; Mohan, Sumit; Escoffery, Cam; Plantinga, Laura; Melanson, Taylor; Kalloo, Sean; Green, Gary; Berlin, Alex; Renville, Gary; Browne, Teri; Turgeon, Nicole; Caponi, Susan; Zhang, Rebecca; Pastan, Stephen

2017-05-01

The United Network for Organ Sharing (UNOS) implemented a new Kidney Allocation System (KAS) in December 2014 that is expected to substantially reduce racial disparities in kidney transplantation among waitlisted patients. However, not all dialysis facility clinical providers and end stage renal disease (ESRD) patients are aware of how the policy change could improve access to transplant. We describe the ASCENT (Allocation System Changes for Equity in KidNey Transplantation) study, a randomized controlled effectiveness-implementation study designed to test the effectiveness of a multicomponent intervention to improve access to the early steps of kidney transplantation among dialysis facilities across the United States. The multicomponent intervention consists of an educational webinar for dialysis medical directors, an educational video for patients and an educational video for dialysis staff, and a dialysis-facility specific transplant performance feedback report. Materials will be developed by a multidisciplinary dissemination advisory board and will undergo formative testing in dialysis facilities across the United States. This study is estimated to enroll ~600 U.S. dialysis facilities with low waitlisting in all 18 ESRD Networks. The co-primary outcomes include change in waitlisting, and waitlist disparity at 1 year; secondary outcomes include changes in facility medical director knowledge about KAS, staff training regarding KAS, patient education regarding transplant, and a medical director's intent to refer patients for transplant evaluation. The results from the ASCENT study will demonstrate the feasibility and effectiveness of a multicomponent intervention designed to increase access to the deceased-donor kidney waitlist and reduce racial disparities in waitlisting.

HBV-related health behaviors in a socio-cultural context: perspectives from Khmers and Koreans.

PubMed

Lee, Haeok; Kiang, Peter; Chea, Phala; Peou, Sonith; Tang, Shirley S; Yang, Jinhwang; Fawcett, Jacqueline; Hann, Hie-Won

2014-05-01

The aim of this study is to explore factors influencing health and health care within the sociocultural context of Cambodian Americans (CAs or Khmers) and Korean Americans (KA) and to examine intergroup similarities and differences between CAs and KAs, focusing on hepatitis B virus (HBV) and liver cancer prevention behaviors. The study used a qualitative design guided by the revised Network Episode Model (NEM) and informed by ethnographic analysis. Focus group interviews with key informants among CA community health leaders (CHLs, n=14) and individual interviews with key informants of KA CHLs (n=9) were audiotaped and transcribed. Three categories that influenced HBV and liver cancer prevention emerged from both CAs and KAs: the socio-cultural, individual, and behavioral. Four additional subcategories (sub-themes) of sociocultural were identified as socio-history, socio-medicine, socio-linguistic, and socio-health resources. Both CAs and KAs, however, have low levels of knowledge and significant misunderstandings about HBV infection. The study identifies and compares the social-cultural determinant for HBV and liver cancer and highlights the factors of education, intercultural communication, and interactions within socio-cultural contexts of CA and KA subgroups. In general, conceptual overlaps are apparent between Khmers (from now on, the terms, CA and Khmer, will be used interchangeably) and Koreans except for the sub-theme of socio-history. However, differences in concept-specific attributes point to the need to account for differing conceptualizations and implications of specific ethnic groups' sociocultural contexts, and to design contextually-relevant outreach and educational interventions for targeted AAPI subgroups. Copyright © 2014 Elsevier Inc. All rights reserved.

HBV-Related Health Behaviors in a Socio-Cultural Context: Perspectives from Khmers and Koreans

PubMed Central

Lee, Haeok; Kiang, Peter; Chea, Phala; Peou, Sonith; Tang, Shirley S.; Yang, JinHwang; Fawcett, Jacqueline; Hann, Hie-Won

2014-01-01

Purpose To explore factors influencing health and health care within the sociocultural context of Cambodian Americans (CAs or Khmers) and Korean Americans (KA) and to examine intergroup similarities and differences between CAs and KAs, focusing on hepatitis B virus (HBV) and liver cancer prevention behaviors. Methods The study used a qualitative design guided by the revised Network Episode Model (NEM) and informed by ethnographic analysis. Focus group interviews with key informants among CA community health leaders (CHLs, n=14) and individual interviews with key informants of KA CHLs (n=9) were audiotaped and transcribed. Results Three categories that influenced HBV and liver cancer prevention emerged from both CAs and KAs: the socio-cultural, individual, and behavioral. Four additional sub-categories (sub-themes) of sociocultural were identified as socio-history, socio-medicine, socio-linguistic, and socio-health resources. Both CAs and KAs, however, have low levels of knowledge and significant misunderstandings about HBV infection. Conclusions The study identifies and compares the social-cultural determinant for HBV and liver cancer and highlights the factors of education, intercultural communication, and interactions within socio-cultural contexts of CA and KA subgroups. In general, conceptual overlaps are apparent between Khmers (from now on, the terms, CA and Khmer, will be used interchangeably) and Koreans except for the sub-theme of socio-history. However, differences in concept-specific attributes point to the need to account for differing conceptualizations and implications of specific ethnic groups’ sociocultural contexts, and to design contextually-relevant outreach and educational interventions for targeted AAPI subgroups. PMID:24355416

Unmet Needs for Social Support and Effects on Diabetes Self-care Activities in Korean Americans With Type 2 Diabetes

PubMed Central

Song, Youngshin; Song, Hee-Jung; Han, Hae-Ra; Park, So-Youn; Nam, Soohyun; Kim, Miyong T.

2013-01-01

Objective The purpose of this study was (1) to characterize the primary sources of social support and the extent of unmet needs for support (defined as the gap between social support needs and the receipt of social support) in a sample of Korean Americans (KAs) with type 2 diabetes and (2) to examine the effect of unmet needs for support on their self-care activities. Methods Baseline data obtained from a community-based intervention trial were used for this study of 83 middle-aged KAs with type 2 diabetes. Study design and data analysis were guided by social cognitive theory. The key variables were dictated the order of the variables in multivariate regression analysis. Results Our findings indicated that for diabetic KAs, the primary source of social support differed according to gender. Unmet needs for support were significantly associated with self-care activities, but the amount of support needs and of social support received were not. Multivariate analysis also confirmed that unmet needs for social support are a significant strong predictor of inadequate type 2 diabetes self-care activities, after controlling for other covariates. The hierarchical regression model explained about 30% of total variance in self-care activities. Conclusions The findings highlight the importance of considering unmet needs for social support when addressing self-care activities in type 2 diabetes patients. Future interventions should focus on filling gaps in social support and tailoring approaches according to key determinants, such as gender or education level, to improve self-care activities in the context of type 2 diabetes care. PMID:22222514

Use of natural variation reveals core genes in the transcriptome of iron-deficient Arabidopsis thaliana roots

PubMed Central

Stein, Ricardo J.; Waters, Brian M.

2012-01-01

Iron (Fe) is an essential mineral micronutrient for plants and animals. Plants respond to Fe deficiency by increasing root uptake capacity. Identification of gene networks for Fe uptake and homeostasis could result in improved crop growth and nutritional value. Previous studies have used microarrays to identify a large number of genes regulated by Fe deficiency in roots of three Arabidopsis ecotypes. However, a large proportion of these genes may be involved in secondary or genotype-influenced responses rather than in a universal role in Fe uptake or homeostasis. Here we show that a small percentage of the Fe deficiency transcriptome of two contrasting ecotypes, Kas-1 and Tsu-1, was shared with other ecotypes. Kas-1 and Tsu-1 had different timing and magnitude of ferric reductase activity upon Fe withdrawal, and different categories of overrepresented Fe-regulated genes. To gain insights into universal responses of Arabidopsis to Fe deficiency, the Kas-1 and Tsu-1 transcriptomes were compared with those of Col-0, Ler, and C24. In early Fe deficiency (24–48 h), no Fe-downregulated genes and only 10 upregulated genes were found in all ecotypes, and only 20 Fe-downregulated and 58 upregulated genes were found in at least three of the five ecotypes. Supernode gene networks were constructed to visualize conserved Fe homeostasis responses. Contrasting gene expression highlighted different responses to Fe deficiency between ecotypes. This study demonstrates the use of natural variation to identify central Fe-deficiency-regulated genes in plants, and identified genes with potential new roles in signalling during Fe deficiency. PMID:22039296

Dismounted Warrior Network Experiments

DTIC Science & Technology

2000-11-01

Foxtrot Locomotion Human Joystick ODT Joystick Foot Pedal + Head Orientation Visual Display Wireless HMD 4 Projection Desktop Single Screens (WISE... Biomechanics DI-Guy JackML DI-Guy Table 1. VICs Comparison Matrix VIC Alpha is the Dismounted Soldier Simulation (DSS) system developed by Veda, Inc. under a...using a pressure sensitive foot pedal . The user’s head is tracked with a magnetic sensor and is used to control steering through the environment. A

Effective Network Management via System-Wide Coordination and Optimization

DTIC Science & Technology

2010-08-01

Srinath Sridhar, Matthew Streeter, Jimeng Sun, Michael Tschantz, Rangarajan Vasudevan, Vijay Vasude- van, Gaurav Veda, Shobha Venkataraman, Justin... Sharma and Byers [150] suggest the use of Bloom filters. While minimizing redundant measurements is a common high-level theme between cSamp and their...NSDI, 2004. [150] M. R. Sharma and J. W. Byers. Scalable Coordination Techniques for Distributed Network Monitoring. In Proc. of PAM, 2005. [151] S

Psychometrics of Shared Decision Making and Communication as Patient Centered Measures for Two Language Groups

PubMed Central

Alvarez, Kiara; Wang, Ye; Alegria, Margarita; Ault-Brutus, Andrea; Ramanayake, Natasha; Yeh, Yi-Hui; Jeffries, Julia R.; Shrout, Patrick E.

2017-01-01

Shared decision-making (SDM) and effective patient-provider communication are key and interrelated elements of patient-centered care that impact health and behavioral health outcomes. Measurement of SDM and communication from the patient’s perspective is necessary in order to ensure that health care systems and individual providers are responsive to patient views. However, there is a void of research addressing the psychometric properties of these measures with diverse patients, including non-English speakers, and in the context of behavioral health encounters. This study evaluated the psychometric properties of two patient-centered outcome measures, the Shared Decision Making Questionnaire-9 (SDM-Q) and the Kim Alliance Scale-Communication Subscale (KAS-CM), in a sample of 239 English and Spanish-speaking behavioral health patients. One dominant factor was found for each scale and this structure was used to examine whether there was measurement invariance across the two language groups. One SDM-Q item was inconsistent with the configural invariance comparison and was removed. The remaining SDM-Q items exhibited strong invariance, meaning that item loadings and item means were similar across the two groups. The KAS-CM items had limited variability, with most respondents indicating high communication levels, and the invariance analysis was done on binary versions of the items. These had metric invariance (loadings the same over groups) but several items violated the strong invariance test. In both groups, the SDM-Q had high internal consistency, whereas the KAS-CM was only adequate. These findings help interpret results for individual patients, taking into account cultural and linguistic differences in how patients perceive SDM and patient-provider communication. PMID:27537002

Psychometrics of shared decision making and communication as patient centered measures for two language groups.

PubMed

Alvarez, Kiara; Wang, Ye; Alegria, Margarita; Ault-Brutus, Andrea; Ramanayake, Natasha; Yeh, Yi-Hui; Jeffries, Julia R; Shrout, Patrick E

2016-09-01

Shared decision making (SDM) and effective patient-provider communication are key and interrelated elements of patient-centered care that impact health and behavioral health outcomes. Measurement of SDM and communication from the patient's perspective is necessary in order to ensure that health care systems and individual providers are responsive to patient views. However, there is a void of research addressing the psychometric properties of these measures with diverse patients, including non-English speakers, and in the context of behavioral health encounters. This study evaluated the psychometric properties of 2 patient-centered outcome measures, the Shared Decision-Making Questionnaire-9 (SDM-Q) and the Kim Alliance Scale-Communication subscale (KAS-CM), in a sample of 239 English and Spanish-speaking behavioral health patients. One dominant factor was found for each scale and this structure was used to examine whether there was measurement invariance across the 2 language groups. One SDM-Q item was inconsistent with the configural invariance comparison and was removed. The remaining SDM-Q items exhibited strong invariance, meaning that item loadings and item means were similar across the 2 groups. The KAS-CM items had limited variability, with most respondents indicating high communication levels, and the invariance analysis was done on binary versions of the items. These had metric invariance (loadings the same over groups) but several items violated the strong invariance test. In both groups, the SDM-Q had high internal consistency, whereas the KAS-CM was only adequate. These findings help interpret results for individual patients, taking into account cultural and linguistic differences in how patients perceive SDM and patient-provider communication. (PsycINFO Database Record (c) 2016 APA, all rights reserved).

Population Genetics Study of Isoniazid Resistance Mutations and Evolution of Multidrug-Resistant Mycobacterium tuberculosis†

PubMed Central

Hazbón, Manzour Hernando; Brimacombe, Michael; Bobadilla del Valle, Miriam; Cavatore, Magali; Guerrero, Marta Inírida; Varma-Basil, Mandira; Billman-Jacobe, Helen; Lavender, Caroline; Fyfe, Janet; García-García, Lourdes; León, Clara Inés; Bose, Mridula; Chaves, Fernando; Murray, Megan; Eisenach, Kathleen D.; Sifuentes-Osornio, José; Cave, M. Donald; Ponce de León, Alfredo; Alland, David

2006-01-01

The molecular basis for isoniazid resistance in Mycobacterium tuberculosis is complex. Putative isoniazid resistance mutations have been identified in katG, ahpC, inhA, kasA, and ndh. However, small sample sizes and related potential biases in sample selection have precluded the development of statistically valid and significant population genetic analyses of clinical isoniazid resistance. We present the first large-scale analysis of 240 alleles previously associated with isoniazid resistance in a diverse set of 608 isoniazid-susceptible and 403 isoniazid-resistant clinical M. tuberculosis isolates. We detected 12 mutant alleles in isoniazid-susceptible isolates, suggesting that these alleles are not involved in isoniazid resistance. However, mutations in katG, ahpC, and inhA were strongly associated with isoniazid resistance, while kasA mutations were associated with isoniazid susceptibility. Remarkably, the distribution of isoniazid resistance-associated mutations was different in isoniazid-monoresistant isolates from that in multidrug-resistant isolates, with significantly fewer isoniazid resistance mutations in the isoniazid-monoresistant group. Mutations in katG315 were significantly more common in the multidrug-resistant isolates. Conversely, mutations in the inhA promoter were significantly more common in isoniazid-monoresistant isolates. We tested for interactions among mutations and resistance to different drugs. Mutations in katG, ahpC, and inhA were associated with rifampin resistance, but only katG315 mutations were associated with ethambutol resistance. There was also a significant inverse association between katG315 mutations and mutations in ahpC or inhA and between mutations in kasA and mutations in ahpC. Our results suggest that isoniazid resistance and the evolution of multidrug-resistant strains are complex dynamic processes that may be influenced by interactions between genes and drug-resistant phenotypes. PMID:16870753

Preoperative Patellofemoral Chondromalacia is Not a Contraindication for Fixed-Bearing Medial Unicompartmental Knee Arthroplasty.

PubMed

Adams, Alexander J; Kazarian, Gregory S; Lonner, Jess H

2017-06-01

Patellofemoral chondromalacia (PFCM) has historically been considered a contraindication for unicompartmental knee arthroplasty (UKA), but there is limited data assessing PFCM's impact on the results of fixed-bearing UKA. Our objective was to assess the impact of medial patellar and/or medial trochlear PFCM on overall and patellofemoral-specific 2-year outcomes after fixed-bearing medial UKA. Intraoperative notes defined the presence and location of PFCM during fixed bearing medial UKA. Outcome measures included the New Knee Society Score (NKSS), Kneeling Ability Score (KAS) and Forgotten Joint Score (FJS-12). Thirty-one knees with PFCM (PFCM group), and 52 knees without PFCM (N-PFCM group) were included for analysis. Mann-Whitney U tests assessed the statistical significance of observed differences, and a Bonferroni correction was applied, adjusting threshold for significance to P = .005. At minimum follow-up of 2 years, no statistical differences were detected between the N-PFCM and PFCM groups in the postoperative NKSS (159 vs 157, P = .731), preoperative to postoperative NKSS change (P = .447), FJS-12 (70.5 vs 67.6, P = .471), or KAS (71% vs 65%, P = .217). Patients with isolated patellar chondromalacia (n = 13) demonstrated trends toward worse outcomes according to NKSS (147, P = .198), FJS-12 (58, P = .094), and KAS (46%, P = .018), but were statistically insignificant. No failures occurred in either group. Functional outcomes of fixed-bearing medial UKA are not adversely impacted by the presence of PFCM involving the medial patellar facet and/or medial or central trochlea. Further follow-up is needed to determine longer-term implications of fixed-bearing medial UKA in patients with PFCM. Copyright © 2017 Elsevier Inc. All rights reserved.

Kinetic analyses and pyrolytic behavior of Para grass (Urochloa mutica) for its bioenergy potential.

PubMed

Ahmad, Muhammad Sajjad; Mehmood, Muhammad Aamer; Al Ayed, Omar S; Ye, Guangbin; Luo, Huibo; Ibrahim, Muhammad; Rashid, Umer; Arbi Nehdi, Imededdine; Qadir, Ghulam

2017-01-01

The biomass of Urochloa mutica was subjected to thermal degradation analyses to understand its pyrolytic behavior for bioenergy production. Thermal degradation experiments were performed at three different heating rates, 10, 30 and 50°Cmin -1 using simultaneous thermogravimetric-differential scanning calorimetric analyzer, under an inert environment. The kinetic analyses were performed using isoconversional models of Kissenger-Akahira-Sunose (KAS) and Flynn-Wall-Ozawa (FWO). The high heating value was calculated as 15.04MJmol -1 . The activation energy (E) values were shown to be ranging from 103 through 233 kJmol -1 . Pre-exponential factors (A) indicated the reaction to follow first order kinetics. Gibbs free energy (ΔG) was measured to be ranging from 169 to 173kJmol -1 and 168 to 172kJmol -1 , calculated by KAS and FWO methods, respectively. We have shown that Para grass biomass has considerable bioenergy potential comparable to established bioenergy crops such as switchgrass and miscanthus. Copyright © 2016 Elsevier Ltd. All rights reserved.

Carbonic anhydrase activators: Activation of the β-carbonic anhydrase from Malassezia globosa with amines and amino acids.

PubMed

Vullo, Daniela; Del Prete, Sonia; Capasso, Clemente; Supuran, Claudiu T

2016-03-01

The β-carbonic anhydrase (CA, EC 4.2.1.1) from the dandruff producing fungus Malassezia globosa, MgCA, was investigated for its activation with amines and amino acids. MgCA was weakly activated by amino acids such as L-/D-His, L-Phe, D-DOPA, D-Trp, L-/D-Tyr and by the amine serotonin (KAs of 12.5-29.3μM) but more effectively activated by d-Phe, l-DOPA, l-Trp, histamine, dopamine, pyridyl-alkylamines, and 4-(2-aminoethyl)-morpholine, with KAs of 5.82-10.9μM. The best activators were l-adrenaline and 1-(2-aminoethyl)piperazine, with activation constants of 0.72-0.81μM. This study may help a better understanding of the activation mechanisms of β-CAs from pathogenic fungi as well as the design of tighter binding ligands for this enzyme which is a drug target for novel types of anti-dandruff agents. Copyright © 2016 Elsevier Ltd. All rights reserved.

Techniques for Exploiting Unlabeled Data

DTIC Science & Technology

2008-10-01

Moore, Ar- jit Singh, Jure Leskovec, Stano Funiak, Andreas Krause, Gaurav Veda, John Lang- ford, R. Ravi, Peter Lee, Srinath Sridhar, Virginia Vassilevska...information. However, in the past few decades for many tasks the supply of information has outpaced our ability to effectively utilize it. For example in...function which contains kernel functions as a sub-class and show that effective learning can be done in this framework. Although the work in this area is

Economic analysis of the unified heliostat array

NASA Astrophysics Data System (ADS)

1981-01-01

Two heliostats, the Veda Industrial Heliostat (VIH) and the Repowering Heliostat were investigated in conjunction with the UHA. The UHA was found to be a viable candidate for solar thermal central receiver applications. The UHA-VIH combination was shown to provide very high flux densities and to be suitable for high temperature applications in the 10000 K to 20000 K range. These temperatures were shown to be achievable even with very small (1 MWt) collector fields.

Rutile solubility and titanium coordination in silicate melts

NASA Astrophysics Data System (ADS)

Dickinson, James E., Jr.; Hess, Paul C.

1985-11-01

The solubility of rutile has been determined in a series of compositions in the K 2O-Al 2O 3-SiO 2 system ( K ∗ = K 2O /(K 2O + Al 2O 3) = 0.38-0.90), and the CaO-Al 2O 3-SiO 2 system ( C ∗ = CaO/(CaO + Al 2O 3) = 0.47-0.59 ). Isothermal results in the KAS system at 1325°C, 1400°C, and 1475°C show rutile solubility to be a strong function of the K ∗ ratio. For example, at 1475°C the amount of TiO 2 required for rutile saturation varies from 9.5 wt% ( K ∗ = 0.38 ) to 11.5 wt% ( K ∗ = 0.48 ) to 41.2 wt% ( K ∗ = 0.90 ). In the CAS system at 1475°C, rutile solubility is not a strong function of C ∗. The amount of TiO 2 required for saturation varies from 14 wt% ( C ∗ = 0.48 ) to 16.2 wt% ( C ∗ = 0.59 ). The solubility changes in KAS melts are interpreted to be due to the formation of strong complexes between Ti and K + in excess of that needed to charge balance Al 3+. The suggested stoichiometry of this complex is K 2Ti 2O 5 or K 2Ti 3O 7. In CAS melts, the data suggest that Ca 2+ in excess of A1 3+ is not as effective at complexing with Ti as is K +. The greater solubility of rutile in CAS melts when C ∗ is less than 0.54 compared to KAS melts of equal K ∗ ratio results primarily from competition between Ti and Al for complexing cations (Ca vs. K). TiK β x-ray emission spectra of KAS glasses ( K ∗ = 0.43-0.60 ) with 7 mole% added TiO 2, rutile, and Ba 2TiO 4, demonstrate that the average Ti-O bond length in these glasses is equal to that of rutile rather than Ba 2TiO 4, implying that Ti in these compositions is 6-fold rather than 4-fold coordinated. Re-examination of published spectroscopic data in light of these results and the solubility data, suggests that the 6-fold coordination polyhedron of Ti is highly distorted, with at least one Ti-O bond grossly undersatisfied in terms of Pauling's rules.

10 CFR 26.29 - Training.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 10 Energy 1 2013-01-01 2013-01-01 false Training. 26.29 Section 26.29 Energy NUCLEAR REGULATORY COMMISSION FITNESS FOR DUTY PROGRAMS Program Elements § 26.29 Training. (a) Training content. Licensees and other entities shall ensure that the individuals who are subject to this subpart have the following KAs...

10 CFR 26.29 - Training.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 10 Energy 1 2012-01-01 2012-01-01 false Training. 26.29 Section 26.29 Energy NUCLEAR REGULATORY COMMISSION FITNESS FOR DUTY PROGRAMS Program Elements § 26.29 Training. (a) Training content. Licensees and other entities shall ensure that the individuals who are subject to this subpart have the following KAs...

10 CFR 26.29 - Training.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 10 Energy 1 2014-01-01 2014-01-01 false Training. 26.29 Section 26.29 Energy NUCLEAR REGULATORY COMMISSION FITNESS FOR DUTY PROGRAMS Program Elements § 26.29 Training. (a) Training content. Licensees and other entities shall ensure that the individuals who are subject to this subpart have the following KAs...

10 CFR 26.29 - Training.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 10 Energy 1 2010-01-01 2010-01-01 false Training. 26.29 Section 26.29 Energy NUCLEAR REGULATORY COMMISSION FITNESS FOR DUTY PROGRAMS Program Elements § 26.29 Training. (a) Training content. Licensees and other entities shall ensure that the individuals who are subject to this subpart have the following KAs...

10 CFR 26.29 - Training.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 10 Energy 1 2011-01-01 2011-01-01 false Training. 26.29 Section 26.29 Energy NUCLEAR REGULATORY COMMISSION FITNESS FOR DUTY PROGRAMS Program Elements § 26.29 Training. (a) Training content. Licensees and other entities shall ensure that the individuals who are subject to this subpart have the following KAs...

Investigation of co-combustion characteristics of sewage sludge and coffee grounds mixtures using thermogravimetric analysis coupled to artificial neural networks modeling.

PubMed

Chen, Jiacong; Liu, Jingyong; He, Yao; Huang, Limao; Sun, Shuiyu; Sun, Jian; Chang, KenLin; Kuo, Jiahong; Huang, Shaosong; Ning, Xunan

2017-02-01

Artificial neural network (ANN) modeling was applied to thermal data obtained by non-isothermal thermogravimetric analysis (TGA) from room temperature to 1000°C at three different heating rates in air to predict the TG curves of sewage sludge (SS) and coffee grounds (CG) mixtures. A good agreement between experimental and predicted data verified the accuracy of the ANN approach. The results of co-combustion showed that there were interactions between SS and CG, and the impacts were mostly positive. With the addition of CG, the mass loss rate and the reactivity of SS were increased while charring was reduced. Measured activation energies (E a ) determined by the Kissinger-Akahira-Sunose (KAS) and Ozawa-Flynn-Wall (OFW) methods deviated by <5%. The average value of E a (166.8kJ/mol by KAS and 168.8kJ/mol by OFW, respectively) was the lowest when the fraction of CG in the mixture was 40%. Copyright © 2016 Elsevier Ltd. All rights reserved.

Pyrolysis of Musa balbisiana flower petal using thermogravimetric studies.

PubMed

Sriram, Aswin; Swaminathan, Ganapathiraman

2018-05-11

In the present study, thermogravimetric analysis of Musa balbisiana flower petal was carried out to study the degradation behaviour and the kinetics in the pyrolytic reaction. The pyrolysis was carried out in the temperature range of 35-900 °C at different heating rates of 5, 10 and 20 °C/min. The kinetics was investigated using different models like Kissinger-Akahira-Sunose (KAS), Flynn-Ozawa-Wall (FOW), Friedman and Broido's plot. The average E a values determined by KAS, FOW and Friedman methods were 137.94, 136.76 and 133.36 kJ/mol respectively. Coats-Redfern method was utilized to determine the pre-exponential factors and the reaction order of the pyrolysis. For the conversion rates 0.1 and 0.2, both Valensi and Ginstling diffusion models were found out to be appropriate for the solid state reaction mechanism. The HHV of Musa balbisiana flower petal was 16.35 MJ/kg, suggested as a potential bio-feedstock energy source from agro-waste. Copyright © 2018. Published by Elsevier Ltd.

Characteristics and kinetics study of simultaneous pyrolysis of microalgae Chlorella vulgaris, wood and polypropylene through TGA.

PubMed

Azizi, Kolsoom; Keshavarz Moraveji, Mostafa; Abedini Najafabadi, Hamed

2017-11-01

Thermal decomposition behavior and kinetics of microalgae Chlorella vulgaris, wood and polypropylene were investigated using thermogravimetric analysis (TGA). Experiments were carried out at heating rates of 10, 20 and 40°C/min from ambient temperature to 600°C. The results show that pyrolysis process of C. vulgaris and wood can be divided into three stages while pyrolysis of polypropylene occurs almost totally in one step. It is shown that wood can delay the pyrolysis of microalgae while microalgae can accelerate the pyrolysis of wood. The existence of polymer during the pyrolysis of microalgae or wood will lead to two divided groups of peaks in DTG curve of mixtures. The results showed that interaction is inhibitive rather than synergistic during the decomposition process of materials. Kinetics of process is studied by the Kissinger-Akahira-Sunose (KAS) and Flynn-Wall-Ozawa (FWO). The average E values obtained from FWO and KAS methods were 131.228 and 142.678kJ/mol, respectively. Copyright © 2017 Elsevier Ltd. All rights reserved.

Allocating Deceased Donor Kidneys to Candidates with High Panel-Reactive Antibodies.

PubMed

Gebel, Howard M; Kasiske, Bertram L; Gustafson, Sally K; Pyke, Joshua; Shteyn, Eugene; Israni, Ajay K; Bray, Robert A; Snyder, Jon J; Friedewald, John J; Segev, Dorry L

2016-03-07

In December of 2014, the Organ Procurement and Transplant Network implemented a new Kidney Allocation System (KAS) for deceased donor transplant, with increased priority for highly sensitized candidates (calculated panel-reactive antibody [cPRA] >99%). We used a modified version of the new KAS to address issues of access and equity for these candidates. In a simulation, 10,988 deceased donor kidneys transplanted into waitlisted recipients in 2010 were instead allocated to candidates with cPRA≥80% (n=18,004). Each candidate's unacceptable donor HLA antigens had been entered into the allocation system by the transplant center. In simulated match runs, kidneys were allocated sequentially to adult ABO identical or permissible candidates with cPRA 100%, 99%, 98%, etc. to 80%. Allocations were restricted to donor/recipient pairs with negative virtual crossmatches. The simulation indicated that 2111 of 10,988 kidneys (19.2%) would have been allocated to patients with cPRA 100% versus 74 of 10,988 (0.7%) that were actually transplanted. Of cPRA 100% candidates, 74% were predicted to be compatible with an average of six deceased donors; the remaining 26% seemed to be incompatible with every deceased donor organ that entered the system. Of kidneys actually allocated to cPRA 100% candidates in 2010, 66% (49 of 74) were six-antigen HLA matched/zero-antigen mismatched (HLA-A, -B, and -DR) with their recipients versus only 11% (237 of 2111) in the simulation. The simulation predicted that 10,356 of 14,433 (72%) candidates with cPRA 90%-100% could be allocated an organ compared with 7.3% who actually underwent transplant. Data in this simulation are consistent with early results of the new KAS; specifically, nearly 20% of deceased donor kidneys were (virtually) compatible with cPRA 100% candidates. Although most of these candidates were predicted to be compatible with multiple donors, approximately one-quarter are unlikely to receive a single offer. Copyright © 2016 by the American Society of Nephrology.

Effect of submerged, freshwater aquatic macrophytes and littoral sediments on pan evaporation in the Lake Balaton region, Hungary

NASA Astrophysics Data System (ADS)

Anda, A.; Simon, B.; Soos, G.; Teixeira da Silva, J. A.; Kucserka, T.

2016-11-01

The evaporation (Ep) of a US Class A pan (C) with submerged, freshwater aquatic macrophytes (Potamogeton perfoliatus, Myriophyllum spicatum and Najas marina), hereafter macrophytes (Ps) and a sediment-covered bottom (S) was measured in Hungary during 2014-2015 using reference E of Shuttleworth (Eo) and Penman-Monteith crop reference evapotranspiration (crop ETo). There were two main climatic controls affecting variation in E: direct (air and water temperature) and indirect (wind-mediated change affecting the penetration of sunlight; precipitation inflow, impacting plant emergence). Lower seasonal mean Ep rates of 2.75 ± 0.89, 2.83 ± 0.91 and 3.06 ± 1.14 mm day-1 were observed in C, S and Ps, respectively, during the wet 2014. In the 2015 season, higher overall daily mean Ep rates for C, S and Ps were 3.76 ± 1.3, 4.19 ± 1.34 and 4.65 ± 1.52 mm day-1, respectively. A comparison of US Class A pan Ep containing macrophytes/sediments with that of a standard US Class A pan showed that pan coefficients (Kap and Kas) might allow for more accurate on-site lake E estimates. In 2014, seasonal mean Kas and Kap were 1.04 ± 0.14 and 1.09 ± 0.18, respectively. Slightly higher Ka values were observed during the warm and dry 2015 (Kas: 1.15 ± 0.22; Kap: 1.26 ± 0.23). A Ka value greater than 1 indicates that the Ep of a US Class A pan containing macrophytes and sediment is always higher than that of C. The calculated Eo overestimated measured Ep of Ps during the course of this study. During the warm-dry growing season, crop ETo was closest to Ep of Ps. Empirical coefficients can be useful for estimating E of lakes with submerged macrophytes more precisely. The accuracy of the estimate of Keszthely Bay's E improved by 9.85% when Ka was determined on site.

SRTM Colored and Shaded Topography: Haro and Kas Hills, India

NASA Image and Video Library

2001-04-12

On January 26, 2001, the Kachchh region in western India suffered the most deadly earthquake in India's history. This shaded topography view of landforms northeast of the city of Bhuj depicts geologic structures that are of interest in the study the tectonic processes that may have led to that earthquake. However, preliminary field studies indicate that these structures are composed of Mesozoic rocks that are overlain by younger rocks showing little deformation. Thus these structures may be old, not actively growing, and not directly related to the recent earthquake. The Haro Hills are on the left and the Kas Hills are on the right. The Haro Hills are an "anticline," which is an upwardly convex elongated fold of layered rocks. In this view, the anticline is distinctly ringed by an erosion resistant layer of sandstone. The east-west orientation of the anticline may relate to the crustal compression that has occurred during India's northward movement toward, and collision with, Asia. In contrast, the largest of the Kas Hills appears to be a tilted (to the south) and faulted (on the north) block of layered rocks. Also seen here, the linear feature trending toward the southwest from the image center is an erosion-resistant "dike," which is an igneous intrusion into older "host" rocks along a fault plane or other crack. These features are simple examples of how shaded topography can provide a direct input to geologic studies. In this image, colors show the elevation as measured by the Shuttle Radar Topography Mission (SRTM). Colors range from green at the lowest elevations, through yellow and red, to purple at the highest elevations. Elevations here range from near sea level to about 300 meters (about 1000 feet). Shading has been added, with illumination from the north (image top). http://photojournal.jpl.nasa.gov/catalog/PIA03300

CTC Sentinel. Volume 5, Issue 3

DTIC Science & Technology

2012-03-01

planning or execution of the July 22 attacks.” 9 to his mother’s home to upload the movie trailer on YouTube. He claims that he wrote the last message...Dahdah (whose real name is Imad Eddin Barakat Yar- kas) became the cell leader in 1995 once Saleh moved to Peshawar to help in al-Qa`ida’s reception of

Citizen Airman Magazine > Home

Science.gov Websites

Past Issues Social Media Twitter Logo Youth aviation event sparks new energy - https://t.co/TJG3nKAs4D ! Just getting things setup! Facebook 76 Like Us Twitter 278 Follow Us YouTube Blog RSS Air Force Social Media Guide (PDF) USAF Social Media Sites About AFRC AFR Mission Briefing Mission Briefing AFR Snapshot

Economic analysis of the unified heliostat array. Final report

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

Not Available

1981-01-31

The Unified Heliostat Array (UHA) was investigated as to cost and optical performance. Two heliostats, the Veda Industrial Heliostat (VIH) and the Repowering Heliostat were investigated in conjunction with the UHA. The UHA was found to be a viable candidate for solar thermal central receiver applications. The UHA-VIH combination was shown to provide very high flux densities and to be suitable for high temperature applications in the 1000/sup 0/K to 2000/sup 0/K range. These temperatures were shown to be achievable even with very small (1 MWt) collector fields.

Evaluation of the Uniform Field Distortions Produced by a Toroidal Dielectric Body / Novērtējums Viendabīga Elektriskā Lauka Izkropļojumiem, Kurus Rada Toroīda Formas Dielektrisks Ķermenis

NASA Astrophysics Data System (ADS)

Krasnitsky, Y. A.; Popov, A. E.; Kalnacs, A.

2015-08-01

Distortions of the structure of a uniform electric field when a dielectric body with a toroidal shape is placed in it are considered in the quasi-static approximation. The rate of distortion is proposed to estimate through the effective permittivity of toroid determined by solving the corresponding boundary value problem. Some numerical estimates obtained using specially developed software in the language of Matlab are given. Darbā apskatīts kvazi-statisks tuvinājums viendabīga elektriskā lauka izkropļojumiem gadījumos, kad tajā tiek ievietots dielektrisks toroīda formas ķermenis. Izkropļojumu apmēru tiek piedāvāts novērtēt ar toroīda efektīvo caurlaidību, kas tiek noteikta, atrisinot atbilstošo robežvērtību uzdevumu. Tiek doti skaitliski novērtējumi, kas iegūti, lietojot speciāli valodā Matlab izstrādātu programmatūru.

Computational Tools for Interpreting Ion Channel pH-Dependence.

PubMed

Sazanavets, Ivan; Warwicker, Jim

2015-01-01

Activity in many biological systems is mediated by pH, involving proton titratable groups with pKas in the relevant pH range. Experimental analysis of pH-dependence in proteins focusses on particular sidechains, often with mutagenesis of histidine, due to its pKa near to neutral pH. The key question for algorithms that predict pKas is whether they are sufficiently accurate to effectively narrow the search for molecular determinants of pH-dependence. Through analysis of inwardly rectifying potassium (Kir) channels and acid-sensing ion channels (ASICs), mutational effects on pH-dependence are probed, distinguishing between groups described as pH-coupled or pH-sensor. Whereas mutation can lead to a shift in transition pH between open and closed forms for either type of group, only for pH-sensor groups does mutation modulate the amplitude of the transition. It is shown that a hybrid Finite Difference Poisson-Boltzmann (FDPB) - Debye-Hückel continuum electrostatic model can filter mutation candidates, providing enrichment for key pH-coupled and pH-sensor residues in both ASICs and Kir channels, in comparison with application of FDPB alone.

Computational Tools for Interpreting Ion Channel pH-Dependence

PubMed Central

Sazanavets, Ivan; Warwicker, Jim

2015-01-01

Activity in many biological systems is mediated by pH, involving proton titratable groups with pKas in the relevant pH range. Experimental analysis of pH-dependence in proteins focusses on particular sidechains, often with mutagenesis of histidine, due to its pKa near to neutral pH. The key question for algorithms that predict pKas is whether they are sufficiently accurate to effectively narrow the search for molecular determinants of pH-dependence. Through analysis of inwardly rectifying potassium (Kir) channels and acid-sensing ion channels (ASICs), mutational effects on pH-dependence are probed, distinguishing between groups described as pH-coupled or pH-sensor. Whereas mutation can lead to a shift in transition pH between open and closed forms for either type of group, only for pH-sensor groups does mutation modulate the amplitude of the transition. It is shown that a hybrid Finite Difference Poisson-Boltzmann (FDPB) – Debye-Hückel continuum electrostatic model can filter mutation candidates, providing enrichment for key pH-coupled and pH-sensor residues in both ASICs and Kir channels, in comparison with application of FDPB alone. PMID:25915903

Ayurvedic concepts related to psychotherapy

PubMed Central

Behere, Prakash B.; Das, Anweshak; Yadav, Richa; Behere, Aniruddh P.

2013-01-01

The perfect balance of mind, body and soul is considered as complete health in Ayurveda. Ayurveda has its own identity as most ancient and traditional System of Medicine in India. Even Ayurveda emphasizes its treatment modalities into three parts viz. Satwawajay Chikitsa, Yuktivyapashray and Daivyapashray Chikitsa. Sattvavajaya therapy mentioned in Charakasamhita and it used as new concept of psychotherapy in Ayurveda. The effectiveness of “traditional mental health promoting practices” was identified as health regimens (swasthvrtt), correct behavior (sadvrtt), and yoga. Sattvavajaya as psychotherapy, is the mental restraint, or a “mind control” as referred by Caraka, is achieved through “spiritual knowledge, philosophy, fortitude, remembrance and concentration. Ayurvedic psychotherapy would play a dual role: First, as a revival of authentic medical culture, the exercise of a practice with an assumed primordial dimension, and second as a discovery of authentic subjectivity, the revelation of a self with an assumed interior depth. When we integrate the contemporary art of psychotherapy with the ancient science of Ayurveda, it becomes a powerful combination that is called Psycho Veda. The integration of Psycho and Veda is motivated by the complete integration of the immense but fairly contemporary view of the mind, emotions and psyche and how this performs in our lives. Integrating Psychotherapy and Vedic principles teaches us how to rediscover critical knowledge and awareness of the natural forces and rhythms that compliment and strengthen our human experience, through the understanding of the psyche and what our inner experiences are and also involving practical daily activities with thorough attention to our total environment to bring about radical changes in our mental outlook and in physical health. PMID:23858273

Ayurvedic concepts related to psychotherapy.

PubMed

Behere, Prakash B; Das, Anweshak; Yadav, Richa; Behere, Aniruddh P

2013-01-01

The perfect balance of mind, body and soul is considered as complete health in Ayurveda. Ayurveda has its own identity as most ancient and traditional System of Medicine in India. Even Ayurveda emphasizes its treatment modalities into three parts viz. Satwawajay Chikitsa, Yuktivyapashray and Daivyapashray Chikitsa. Sattvavajaya therapy mentioned in Charakasamhita and it used as new concept of psychotherapy in Ayurveda. The effectiveness of "traditional mental health promoting practices" was identified as health regimens (swasthvrtt), correct behavior (sadvrtt), and yoga. Sattvavajaya as psychotherapy, is the mental restraint, or a "mind control" as referred by Caraka, is achieved through "spiritual knowledge, philosophy, fortitude, remembrance and concentration. Ayurvedic psychotherapy would play a dual role: First, as a revival of authentic medical culture, the exercise of a practice with an assumed primordial dimension, and second as a discovery of authentic subjectivity, the revelation of a self with an assumed interior depth. When we integrate the contemporary art of psychotherapy with the ancient science of Ayurveda, it becomes a powerful combination that is called Psycho Veda. The integration of Psycho and Veda is motivated by the complete integration of the immense but fairly contemporary view of the mind, emotions and psyche and how this performs in our lives. Integrating Psychotherapy and Vedic principles teaches us how to rediscover critical knowledge and awareness of the natural forces and rhythms that compliment and strengthen our human experience, through the understanding of the psyche and what our inner experiences are and also involving practical daily activities with thorough attention to our total environment to bring about radical changes in our mental outlook and in physical health.

A causal framework for integrating contemporary and Vedic holism.

PubMed

Kineman, John J

2017-12-01

Whereas the last Century of science was characterized by epistemological uncertainty; the current Century will likely be characterized by ontological complexity (Gorban and Yablonsky, 2013). Advances in Systems Theory by mathematical biologist Robert Rosen suggest an elegant way forward (Rosen, 2013). "R-theory" (Kineman, 2012) is a synthesis of Rosen's theories explaining complexity and life in terms of a meta-model for 'whole' systems (and their fractions) in terms of "5 th -order holons". Such holons are Rosen "modeling relations" relating system-dependent processes with their formative contexts via closed cycles of four archetypal (Aristotelian) causes. This approach has post-predicted the three most basic taxa of life, plus a quasi-organismic form that may describe proto, component, and ecosystemic life. R-theory thus suggests a fundamentally complex ontology of existence inverting the current view that complexity arises from simple mechanisms. This model of cyclical causality corresponds to the ancient meta-model described in the Vedas and Upanishads of India. Part I of this discussion (Kineman, 2016a) presented a case for associating Vedic philosophy with Harappan civilization, allowing interpretation of ancient concepts of "cosmic order" (Rta) in the Rig Veda, nonduality (advaita), seven-fold beingness (saptanna) and other forms of holism appearing later in the Upanishads. By deciphering the model of wholeness that was applied and tested in ancient times, it is possible to compare, test, and confirm the holon model as a mathematical definition of life, systemic wholeness, and sustainability that may be applied today in modern terms, even as a foundation for holistic science. Copyright © 2017 Elsevier Ltd. All rights reserved.

A holistic antenatal model based on yoga, Ayurveda, and Vedic guidelines.

PubMed

Rakhshani, Abbas; Nagarathna, Raghuram; Sharma, Ahalya; Singh, Amit; Nagendra, Hongasandra Ramarao

2015-01-01

The prevalence of pregnancy complications are on the rise globally with severe consequences. According to the World Health Organization (WHO, 2009), every minute, at least one woman dies and 20 are affected by the complications related to pregnancy or childbirth. While the root cause of pregnancy complications is unclear, it likely has physical, psychological, social, and spiritual aspects. The Vedas are a rich source of antenatal health care guidelines in all these aspects. The primary objective of the authors was to compile the scriptural and scientific evidence for a holistic antenatal model of yoga with emphasis on sociocultural Indian practices.

Science of Time

NASA Astrophysics Data System (ADS)

Vedavyas

A Multi-disciplinary Research into the Chronologies of Ancient Nations -- like the Vedas of India Rishies, the Chaldeans, Babylonians, Egyptians and the Chinese. Which traces how the "Measurement of Time" -- which began with the observations of sunrise and Sunset, Full-Moons, eclipses, the movement of stars and the Discovery of the Zodiac that starry pathway of sun in his annual Cycle of the 12-Zodiacal months, the Measurement of Time by planetary Cycles the Discovery of Astronomy and Symbolic or Kabalistic Astrology of the Bible's Old Testament; the Epics of Babylonians and 'Cosmic Cycles' of Chaldeans and Egyptians also the Ancient "Four Yugas" or Hindu Vedic Cycles.

Shiva, Lord of Bhang.

PubMed

Godlaski, Theodore M

2012-08-01

In India, Cannabis Indica has been used for literally thousands of years in the worship of the god Shiva. Cannabis is used in an orally administered form called bhang which can be either the wet resinous leaves formed into pills of a drink made of milk, cannabis, and various spices consumed by worshipers of Shiva on festival days or by smoking the flowering buds of cannabis-a practice generally reserved for holy men who dedicate their lives to ascetic practice and the worship of Shiva. This practice is codified in the Vedas as well as in legends about the origin of cannabis and its relationship to Shiva.

Molecular cloning and characterization of two β-ketoacyl-acyl carrier protein synthase I genes from Jatropha curcas L.

PubMed

Xiong, Wangdan; Wei, Qian; Wu, Pingzhi; Zhang, Sheng; Li, Jun; Chen, Yaping; Li, Meiru; Jiang, Huawu; Wu, Guojiang

2017-07-01

The β-ketoacyl-acyl carrier protein synthase I (KASI) is involved in de novo fatty acid biosynthesis in many organisms. Two putative KASI genes, JcKASI-1 and JcKASI-2, were isolated from Jatropha curcas. The deduced amino acid sequences of JcKASI-1 and JcKASI-2 exhibit around 83.8% and 72.5% sequence identities with AtKASI, respectively, and both contain conserved Cys-His-Lys-His-Phe catalytic active sites. Phylogenetic analysis indicated that JcKASI-2 belongs to a clade with several KASI proteins from dicotyledonous plants. Both JcKASI genes were expressed in multiple tissues, most strongly in filling stage seeds of J. curcas. Additionally, the JcKASI-1 and JcKASI-2 proteins were both localized to the plastids. Expressing JcKASI-1 in the Arabidopsis kasI mutant rescued the mutant's phenotype and restored the fatty acid composition and oil content in seeds to wild-type, but expressing JcKASI-2 in the Arabidopsis kasI mutant resulted in only partial rescue. This implies that JcKASI-1 and JcKASI-2 exhibit partial functional redundancy and KASI genes play a universal role in regulating fatty acid biosynthesis, growth, and development in plants. Copyright © 2017 Elsevier GmbH. All rights reserved.

Pyrolysis kinetics and thermal behavior of waste sawdust biomass using thermogravimetric analysis.

PubMed

Mishra, Ranjeet Kumar; Mohanty, Kaustubha

2018-03-01

The present study reports pyrolysis behavior of three waste biomass using thermogravimetric analysis to determine kinetic parameters at five different heating rates. Physiochemical characterization confirmed that these biomass have the potential for fuel and energy production. Pyrolysis experiments were carried out at five different heating rates (5-25 °C min -1 ). Five model-free methods such as Kissinger-Akahira-Sunose (KAS), Ozawa-Flynn-Wall (OFW), Friedman, Coats-Redfern, and distributed activation energy (DAEM) were used to calculate the kinetic parameters. The activation energy was found to be 171.66 kJ mol -1 , 148.44 kJ mol -1 , and 171.24 kJ mol -1 from KAS model; 179.29 kJ mol -1 , 156.58 kJ mol -1 , and 179.47 kJ mol -1 from OFW model; 168.58 kJ mol -1 , 181.53 kJ mol -1 , and 184.61 kJ mol -1 from Friedman model; and 206.62 kJ mol -1 , 171.63 kJ mol -1 , and 160.45 kJ mol -1 from DAEM model for PW, SW, AN biomass respectively. The calculated kinetic parameters are in good agreement with other reported biomass. Copyright © 2017 Elsevier Ltd. All rights reserved.

One recognition sequence, seven restriction enzymes, five reaction mechanisms

PubMed Central

Gowers, Darren M.; Bellamy, Stuart R.W.; Halford, Stephen E.

2004-01-01

The diversity of reaction mechanisms employed by Type II restriction enzymes was investigated by analysing the reactions of seven endonucleases at the same DNA sequence. NarI, KasI, Mly113I, SfoI, EgeI, EheI and BbeI cleave DNA at several different positions in the sequence 5′-GGCGCC-3′. Their reactions on plasmids with one or two copies of this sequence revealed five distinct mechanisms. These differ in terms of the number of sites the enzyme binds, and the number of phosphodiester bonds cleaved per turnover. NarI binds two sites, but cleaves only one bond per DNA-binding event. KasI also cuts only one bond per turnover but acts at individual sites, preferring intact to nicked sites. Mly113I cuts both strands of its recognition sites, but shows full activity only when bound to two sites, which are then cleaved concertedly. SfoI, EgeI and EheI cut both strands at individual sites, in the manner historically considered as normal for Type II enzymes. Finally, BbeI displays an absolute requirement for two sites in close physical proximity, which are cleaved concertedly. The range of reaction mechanisms for restriction enzymes is thus larger than commonly imagined, as is the number of enzymes needing two recognition sites. PMID:15226412

Neomycin resistance as a selectable marker in Methanococcus maripaludis

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

Argyle, J.L.; Leigh, J.A.; Tumbula, D.L.

1996-11-01

The authors cloned the aminoglycoside phosphotransferase genes APH3{prime}I and APH3{prime}II between the Methanococcus voltae methyl reductase promoter and terminator in a plasmid containing a fragment of Methanococcus maripaludis chromosomal DNA. The resulting plasmids encoding neomycin resistance transformed M. maripaludis at frequencies similar to those observed for pKAS102 encoding puromycin resistance. The antibiotic geneticin was not inhibitory to M. maripaludis. 22 refs., 3 figs., 3 tabs.

‘MIND’ IN INDIAN PHILOSOPHY

PubMed Central

Rao, A. Venkoba

2002-01-01

The place of mind in the philosophical systems of India is briefly discussed. The philosophies selected are - Vedas, Upanishads, Six systems of philosophies (saddarsanas), Gita and materialistic school of Carvaaka. That mind is of subtle physical nature and that self is postulated as higher than mind in the hierarchy is being pointed out. Mind can be man's own friend to elevate him or his foe debasing him. Modern neuro - science and the ancient materialistic schools do not subscribe to the existence of self. An integrated approach extending beyond the mind in psychiatric care is suggested. Scientific and technological advances do not necessarily preclude a transcendent (spiritual) dimension to the total care. PMID:21206593

The Justifications for War and Peace in World Religions: Part II: Extracts, Summaries and Comparisons of Scriptures in Indic Religions (Buddhism, Hinduism, Jainism and Sikhism)

DTIC Science & Technology

2010-04-01

the Brâhmana caste (though he has not studied the Veda or been initiated for a Soma-sacrifice), 8. Likewise he who has destroyed an embryo of a...king, they are obedient and act only on the orders of another. 31. “It is as a consequence of my evil destiny and my own misdeeds in the past that I...heavenly planets” (6.11.4). To kill a brahmana who is a saintly and sinless person, versed in Vedic knowledge, would be “like destroying the embryo

Enhanced metabolic effect of erythropoietin and keto acids in CRF patients on low-protein diet: Czech multicenter study.

PubMed

Teplan, Vladimír; Schück, Otto; Knotek, Antonín; Hajný, Jan; Horácková, Miroslava; Kvapil, Milan

2003-03-01

Our study is designed to establish whether supplementation with erythropoietin (EPO) exerts additional beneficial metabolic effects in patients with chronic renal failure (CRF) treated with keto acids (KAs) on a low-protein diet (LPD). A long-term, prospective, randomized study was designed to use three therapeutic protocols: (A) EPO plus KAs plus LPD (group I), (B) EPO plus LPD (group II), and (C) LPD (group III). One hundred eighty-six randomly selected patients (90 men, 96 women; age, 22 to 78 years) with a creatinine clearance of 22 to 36 mL/min were monitored at the beginning and at every 6 months for 3 years. During the study period, glomerular filtration rate measured as inulin clearance decreased slightly (from 26.2 +/- 3.4 to 23.4 +/- 4.1 mL/min in group I), 27.4 +/- 4.8 to 20.2 +/- 4.4 mL/min in group II, and 26.8 +/- 3.6 to 17.4 +/- 4.1 mL/min in group III; P < 0.01). Serum urea levels also declined (P < 0.01), more pronouncedly in group I (P < 0.025). In group I, there was a significant increase in levels of leucine (P < 0.01) and albumin (P < 0.01) and a decrease in proteinuria (P < 0.01). Analysis of the lipid spectrum showed a mild, yet significant, decrease in total cholesterol and low-density lipoprotein cholesterol levels (P < 0.025), more pronounced in group I. In group I, there was a decrease in plasma triglyceride levels (from 362.85 +/- 115.05 mg/dL [4.1 +/- 1.3 mmol/L] to values as low as 203.55 +/- 70.80 mg/dL [2.3 +/- 0.8 mmol/L]; P < 0.01), whereas high-density lipoprotein cholesterol levels increased (from 34.75 +/- 7.72 mg/dL [0.9 +/- 0.2 mmol/L] to 46.33 +/- 7.72 mg/dL [1.2 +/- 0.2 mmol/L]; P < 0.025). Mean arterial blood pressure was stable. EPO supplementation in patients with CRF administered KAs potentiates the beneficial effects on metabolism of proteins, amino acids, and lipids. Long-term coadministration of EPO, KA, and LPD was associated with a delay in progression of renal failure and reduction in proteinuria.

Magnetic Resonance Spectroscopy: An Objectives Technique for the Quantification of Prostate Cancer Pathologies

DTIC Science & Technology

2006-02-01

5d. PROJECT NUMBER Leo L. Cheng, Ph.D. 5e. TASK NUMBER 5f. WORK UNIT NUMBER 7. PERFORMING ORGANIZATION NAME(S...Above all we were extremely pleased that our results reported in this article were selected to be included in the Department of Defense, United ...Astra- kas LG, Zarifi MK, Scott RM, Anthony DC, Gonzalez RG, Black PM. Biochemical characterization of pediatric brain tumors by using in vivo and

Effect of foliar application of salicylic acid, hydrogen peroxide and a xyloglucan oligosaccharide on capsiate content and gene expression associatedwith capsinoids synthesis in Capsicum annuum L.

PubMed

Zunun-Perez, A Y; Guevara-Figueroa, T; Jimenez-Garcia, S N; Feregrino-Perez, A A; Gautier, F; Guevara-Gonzalez, R G

2017-06-01

Capsinoids are non-pungent analogues of capsaicinoids in pepper (Capsicum spp). The absence of pungency, in addition to their biological activities similar to that of capsaicinoids such as anti-inflammatory, antimicrobial, and antioxidant properties, makes capsinoids an excellent option for increasing use in human and animal nutrition, as well as health and pharmaceutical industries. There are only few sources of pepper producing capsinoids, and one of them (accession 509-45-1), Capsicum annuum L., is a potential source for increasing capsinoids content using strategies as controlled elicitation during plant production in the greenhouse. In this research we evaluated the effect of weekly and one-day-before-harvest foliar applications of hydrogen peroxide, salicylic acid and a xyloglucan oligosaccharide on the concentration of capsiate in fruits of this pepper accession, as well as the gene expression of phenylalanine ammonia-lyase (pal), putative aminotransferase (pamt), capsaicin synthase (at3) and β-keto acyl synthase (kas). Results showed that the two tested concentrations of H2O2 significantly increased capsiate content and gene expression associated with capsaicinoids (pamt, at3 and kas) and the phenylpropanoids (pal) pathways. Plant yield was not affected using this induction strategy. Our results indicated that the pre-harvest and weekly application of hydrogen peroxide and xyloglucan oligosaccharide improved production of capsiate in C. annuum L.

Cross-cultural validation of instruments measuring health beliefs about colorectal cancer screening among Korean Americans.

PubMed

Lee, Shin-Young; Lee, Eunice E

2015-02-01

The purpose of this study was to report the instrument modification and validation processes to make existing health belief model scales culturally appropriate for Korean Americans (KAs) regarding colorectal cancer (CRC) screening utilization. Instrument translation, individual interviews using cognitive interviewing, and expert reviews were conducted during the instrument modification phase, and a pilot test and a cross-sectional survey were conducted during the instrument validation phase. Data analyses of the cross-sectional survey included internal consistency and construct validity using exploratory and confirmatory factor analysis. The main issues identified during the instrument modification phase were (a) cultural and linguistic translation issues and (b) newly developed items reflecting Korean cultural barriers. Cross-sectional survey analyses during the instrument validation phase revealed that all scales demonstrate good internal consistency reliability (Cronbach's alpha=.72~.88). Exploratory factor analysis showed that susceptibility and severity loaded on the same factor, which may indicate a threat variable. Items with low factor loadings in the confirmatory factor analysis may relate to (a) lack of knowledge about fecal occult blood testing and (b) multiple dimensions of the subscales. Methodological, sequential processes of instrument modification and validation, including translation, individual interviews, expert reviews, pilot testing and a cross-sectional survey, were provided in this study. The findings indicate that existing instruments need to be examined for CRC screening research involving KAs.

Synthesis, crystal structure investigation, spectroscopic characterizations and DFT computations on a novel 1-(2-chloro-4-phenylquinolin-3-yl)ethanone

NASA Astrophysics Data System (ADS)

Murugavel, S.; Stephen, C. S. Jacob Prasanna; Subashini, R.; Reddy, H. Raveendranatha; AnanthaKrishnan, Dhanabalan

2016-10-01

The title compound 1-(2-chloro-4-phenylquinolin-3-yl)ethanone (CPQE) was synthesised effectively by chlorination of 3-acetyl-4-phenylquinolin-2(1H)-one (APQ) using POCl3 reagent. Structural and vibrational spectroscopic studies were performed by utilizing single crystal X-ray diffraction, FTIR and NMR spectral analysis along with DFT method utilizing GAUSSIAN‧ 03 software. Veda program has been employed to perform a detailed interpretation of vibrational spectra. Mulliken population analyses on atomic charges, MEP, HOMO-LUMO, NBO, Global chemical reactivity descriptors and thermodynamic properties have been examined by (DFT/B3LYP) method with the 6-311G(d,p) basis set level.

Identification of gene-specific polymorphisms and association with capsaicin pathway metabolites in Capsicum annuum L. collections.

PubMed

Reddy, Umesh K; Almeida, Aldo; Abburi, Venkata L; Alaparthi, Suresh Babu; Unselt, Desiree; Hankins, Gerald; Park, Minkyu; Choi, Doil; Nimmakayala, Padma

2014-01-01

Pepper (Capsicum annuum L.) is an economically important crop with added nutritional value. Production of capsaicin is an important quantitative trait with high environmental variance, so the development of markers regulating capsaicinoid accumulation is important for pepper breeding programs. In this study, we performed association mapping at the gene level to identify single nucleotide polymorphisms (SNPs) associated with capsaicin pathway metabolites in a diverse Capsicum annuum collection during two seasons. The genes Pun1, CCR, KAS and HCT were sequenced and matched with the whole-genome sequence draft of pepper to identify SNP locations and for further characterization. The identified SNPs for each gene underwent candidate gene association mapping. Association mapping results revealed Pun1 as a key regulator of major metabolites in the capsaicin pathway mainly affecting capsaicinoids and precursors for acyl moieties of capsaicinoids. Six different SNPs in the promoter sequence of Pun1 were found associated with capsaicin in plants from both seasons. Our results support that CCR is an important control point for the flux of p-coumaric acid to specific biosynthesis pathways. KAS was found to regulate the major precursors for acyl moieties of capsaicinoids and may play a key role in capsaicinoid production. Candidate gene association mapping of Pun1 suggested that the accumulation of capsaicinoids depends on the expression of Pun1, as revealed by the most important associated SNPs found in the promoter region of Pun1.

Identification of Gene-Specific Polymorphisms and Association with Capsaicin Pathway Metabolites in Capsicum annuum L. Collections

PubMed Central

Abburi, Venkata L.; Alaparthi, Suresh Babu; Unselt, Desiree; Hankins, Gerald; Park, Minkyu; Choi, Doil

2014-01-01

Pepper (Capsicum annuum L.) is an economically important crop with added nutritional value. Production of capsaicin is an important quantitative trait with high environmental variance, so the development of markers regulating capsaicinoid accumulation is important for pepper breeding programs. In this study, we performed association mapping at the gene level to identify single nucleotide polymorphisms (SNPs) associated with capsaicin pathway metabolites in a diverse Capsicum annuum collection during two seasons. The genes Pun1, CCR, KAS and HCT were sequenced and matched with the whole-genome sequence draft of pepper to identify SNP locations and for further characterization. The identified SNPs for each gene underwent candidate gene association mapping. Association mapping results revealed Pun1 as a key regulator of major metabolites in the capsaicin pathway mainly affecting capsaicinoids and precursors for acyl moieties of capsaicinoids. Six different SNPs in the promoter sequence of Pun1 were found associated with capsaicin in plants from both seasons. Our results support that CCR is an important control point for the flux of p-coumaric acid to specific biosynthesis pathways. KAS was found to regulate the major precursors for acyl moieties of capsaicinoids and may play a key role in capsaicinoid production. Candidate gene association mapping of Pun1 suggested that the accumulation of capsaicinoids depends on the expression of Pun1, as revealed by the most important associated SNPs found in the promoter region of Pun1. PMID:24475113

Development of Solar Powered Feeding Scheme for Wireless Sensor Networks in low Solar Density Conditions / Bezvadu Sensoru Tīklu Elektroapgādes Sistēmas Izstrāde, Kas Izmanto Saules Paneļus Un Darbojas Pazeminātas Saules Radiācijas Apstākļos

NASA Astrophysics Data System (ADS)

Kondratjevs, K.; Zabasta, A.; Selmanovs-Pless, V.

2015-08-01

In the recent years, there has been significant research focus on the safety and reliability of data harvesting and optimal energy consuming by wireless sensor network nodes. If external electrical power fails, the node needs to be able to send notifications to the utility demanding the use of backup energy strategies. The authors of the research offer an approach that can help to use PV panels as an alternative power source for WSN nodes in particular irradiation conditions. Survey and testing of the main types of PV panels offered on the market in conditions closed to real ones, in which WSN nodes are maintained, have been implemented. Based on the test results, maximum power control module parameters can be calculated in order to achieve the best effectiveness of the power control system for a selected type of PV panel or panel group. The novelty of the research is an approach that includes an original test bed design for PV testing, PV testing method and selection of design and MPP control module parameters, which ensure maximum effectiveness of WSN node power feeding. Pēdējos gados vairāki pētījumi ir veltīti problēmām, kas ir saistītas ar enerģijas patēriņa mazināšanu un efektīvu izmantošanu bezvadu sensoru tīklu mezglos. Kad sensors mezgls ir izsmēlis enerģijas krājumu, tas vairs nefunkcionē un atslēdzas no kopēja tīkla, kas var būtiski ietekmēt visa tīkla veiktspēju. Šī pētījuma mērķis ir izveidot barošanas vadības moduli, lai nodrošinātu stabilu elektroapgādes spriegumu autonomi strādājošiem radio signāla atkārtotājiem, sensoriem vai vārtejām, kas darbojas bezvadu sensoru tīklos. Pētījuma ietvaros izstrādāta metode saules paneļu kvalitatīvai salīdzināšanai starp tehnoloģijām vai savā starpā, izvērtējot to atbilstību mērķa pielietojumam. Izstrādātā metode sniedz iespēju veikt kontrolētus testus pie variējošiem, simulētiem gaismas apstākļiem, ļauj prognozēt enerģijas resursus kontekstā ar reģionālajiem apstākļiem un aprēķināt darba režīmus bezvadu tīkla komponentēm vai pieņemt lēmumus par to funkcionalitātes pielāgošanu. Izstrādātais vadības modulis sastāv no saules paneļa fotoelementu moduļa, uzglabāšanas risinājuma (litija vai līdzvērtīgas baterijas) un elektroapgādes pārvaldības moduļa. Pētījuma novitāte ir elektroapgādes pārvaldības modulis, kas nodrošina stabilu un nepārtrauktu elektronisko iekārto darbību dažādos barošanas režīmos, dažādās situācijās, vienlaikus nodrošinot enerģijas saglabāšanu un moduļa sastāvdaļu ilgtspēju. Izstrādātais risinājums nodrošina nepārtrauktu 5V barošanu elektronikas shēmām bez strāvas pārtraukuma, kad notiek komutācija starp barošanas avotiem un enerģijas plūsmām dažādos virzienos. Elektroapgādes pārvaldības modulis nodrošina stabilu spriegumu mainīgos saules radiācijas apstākļos.

Intense XUV Radiation Sources.

DTIC Science & Technology

1987-09-30

meetings form Appendices F and H. Earlier work demonstrated the usefulness of laser generated pl -a- as intense light sources in the extreme ultraviolet...in ttile 30- 12 (tlasecr \\kas operated at 101 Hz. Far comiiparisoni ab1outI halt ini reg-ioti. tilie nuttiter oh Shots \\ serc needed to ohii iiIar I...lie pl asmhas were prod uiced h foCUSi11 titlie ou tpu t e xpu SLiFres wu thI a B R\\ sparlk sOITt re hut, at Ilie Puls front a \\d : )A6i laser (1.1004

Modelling Aṣṭādhyāyī: An Approach Based on the Methodology of Ancillary Disciplines (Vedāṅga)

NASA Astrophysics Data System (ADS)

Mishra, Anand

This article proposes a general model based on the common methodological approach of the ancillary disciplines (Vedāṅga) associated with the Vedas taking examples from Śikṣā, Chandas, Vyākaraṇa and Prātiśā khya texts. It develops and elaborates this model further to represent the contents and processes of Aṣṭādhyāyī. Certain key features are added to my earlier modelling of Pāṇinian system of Sanskrit grammar. This includes broader coverage of the Pāṇinian meta-language, mechanism for automatic application of rules and positioning the grammatical system within the procedural complexes of ancillary disciplines.

Economic analysis of the unified heliostat array

NASA Astrophysics Data System (ADS)

1980-11-01

The array (UHA) is comprised of conventional two-axis heliostats mounted on a terraced south-facing wall of a single structure. The arrangement of heliostats on the array is chosen to eliminate or control the degree of inter-heliostat shading and blocking. The UHA was investigated as to cost and optical performance. Two heliostats, the Veda Industrial Heliostat (VIH) and the Repowering Helistat were investigated in conjunction with the UHA. The UHA is found to be a viable candidate for solar thermal central receiver applications. The UHA-VIH combination was shown to provide very high flux densities and to be suitable for high temperature applications in the 1000 K to 2000 K range. These temperatures were shown to be achieve even with very small (1 MWt) collector fields.

Unproven methods in cancer treatment.

PubMed

Hauser, S P

1993-07-01

The nature-based and nontoxic image makes application of unproven methods in oncology attractive in contrast to application of a mechanized scientific medicine. The application frequency of these treatments ranges from 10% to greater than 60%. Increasingly, the promoters try to create a scientific impression through a pseudologic cancer theory, a harmless diagnostic test, and a holistic treatment of every cancer. Of the big variety of unproven methods, which are summarized in 11 groups in this review, the following are discussed: anthroposophic and other mistletoe preparations; homeopathy; Maharishi Ayur-Veda; unproven anticancer diets; orthomolecular medicine, including ascorbic acid; and methods supposedly stimulating unspecific and specific defense mechanisms. In conclusion, physicians should beware of and have knowledge of currently used unproven cancer treatments for epidemiologic, social, economic, and scientific reasons.

Underlying thermodynamics of pH-dependent allostery.

PubMed

Di Russo, Natali V; Martí, Marcelo A; Roitberg, Adrian E

2014-11-13

Understanding the effects of coupling protein protonation and conformational states is critical to the development of drugs targeting pH sensors and to the rational engineering of pH switches. In this work, we address this issue by performing a comprehensive study of the pH-regulated switch from the closed to the open conformation in nitrophorin 4 (NP4) that determines its pH-dependent activity. Our calculations show that D30 is the only amino acid that has two significantly different pKas in the open and closed conformations, confirming its critical role in regulating pH-dependent behavior. In addition, we describe the free-energy landscape of the conformational change as a function of pH, obtaining accurate estimations of free-energy barriers and equilibrium constants using different methods. The underlying thermodynamic model of the switch workings suggests the possibility of tuning the observed pKa only through the conformational equilibria, keeping the same conformation-specific pKas, as evidenced by the proposed K125L mutant. Moreover, coupling between the protonation and conformational equilibria results in efficient regulation and pH-sensing around physiological pH values only for some combinations of protonation and conformational equilibrium constants, placing constraints on their possible values and leaving a narrow space for protein molecular evolution. The calculations and analysis presented here are of general applicability and provide a guide as to how more complex systems can be studied, offering insight into how pH-regulated allostery works of great value for designing drugs that target pH sensors and for rational engineering of pH switches beyond the common histidine trigger.

Greenhouse Gas Emission Reduction Due to Improvement of Biodegradable Waste Management System

NASA Astrophysics Data System (ADS)

Bendere, R.; Teibe, I.; Arina, D.; Lapsa, J.

2014-12-01

To reduce emissions of greenhouse gas (GHG) from landfills, the European Union (EU) Landfill Directive 1999/31/EC requires that there be a progressive decrease in the municipal biodegradable waste disposal. The main problem of waste management (WM) in Latvia is its heavy dependence on the waste disposal at landfills. The poorly developed system for the sorted municipal waste collection and the promotion of landfilling as a major treatment option led to the disposal of 84% of the total collected municipal waste in 2012, with a high biodegradable fraction. In Latvia, the volume of emissions due to activities of the WM branch was 5.23% (632.6 CO2 eq.) of the total GHG emissions produced in the National economy in 2010 (12 097 Gg CO2 eq., except the land use, land-use change and forestry). Having revised the current situation in the management of biodegradable waste in Latvia, the authors propose improvements in this area. In the work, analysis of environmental impact was carried out using Waste Management Planning System (WAMPS) software in the WM modelling scenarios. The software computes the emissions, energy and turnover of waste streams for the processes within the WM system such as waste collection and transportation, composting, anaerobic digestion, and the final disposal (landfilling or incineration). The results of WAMPS modelling are presented in four categories associated with the environmental impact: acidification, global warming, eutrophication and photo-oxidant formation, each characterised by a particular emission. These categories cover an integrated WM system, starting with the point when products turn to waste which is then thrown into the bin for waste at its generation source, and ending with the point where the waste transforms either into useful material (recycled material, biogas or compost) or contributes to emissions into environment after the final disposal at a landfill or an incineration plant Rakstā veikts pašvaldības bioloģiski noārdāmo atkritumu apsaimniekošanas statistikas datu novērtējums atbilstoši likumdošanas prasībām. Izmantojot matemātisko modelēšanas programmu WAMPS, analizēti trīs dažādi bioloģisko noārdāmo atkritumu apsaimniekošanas scenāriji, kuriem veikts vides ietekmes novērtējums, kas izteikts klimata pārmaiņu potenciālā - tonnas CO2 ekv. Darbā secināts, ka lielākais siltumnīcefektu (SEG) avots atkritumu apsaimniekošanas ir atkritumu poligoni (Bāzes scenārijs), ko galvenokārt ietekmē CH4 rašanās, organiskajiem atkritumiem sadaloties anaerobos apstākļos. Būtisku pozitīvo efektu SEG emisiju samazināšanā dod atkritumu pārstrāde otrreizējās izejvielās un sadedzināšana cementa ražotnē, kas ļauj samazināt dabīgo izejmateriālu un fosilo enerģijas resursu patēriņu. Attīstot pārtikas atkritumu pārstrādi biogāzē, lietderīgi veidot alternatīvās vai izmantot esošās sistēmas, kas nodrošina iegūtās enerģijas un digestāta patēriņu, t.i lauksaimniecība, transports vai komunālie pakalpojumi. Lai no zaļajiem dārza atkritumiem iegūtu augstvērtīgu kompostu, valstī jārada tam nepieciešami likumdošanas un ekonomiskie instrumenti, kas veicina komposta tirgus attīstību.

Structural and vibrational spectroscopy investigation of the 5-[(diphenyl) amino] isophthalic acid molecule

NASA Astrophysics Data System (ADS)

Kurt, M.; Şaş, E. Babur; Can, M.; Okur, S.; Icli, S.; Demic, S.

2014-10-01

The molecular structure and vibrations of 5-(diphenyl) amino] isophthalic acid (DPIFA) were investigated by different spectroscopic techniques (such as infrared and Raman). FT-IR, FT-Raman and dispersive Raman spectra were recorded in the solid phase. HOMO-LUMO analyses were performed. The theoretical calculations for the molecular structure and spectroscopic studies were performed with DFT (B3LYP) and 6-311G(d,p) basis set calculations using the Gaussian 09 program. After optimizing the geometry of the molecule, vibration wavenumbers and fundamental vibrations wavenumbers were assigned on the basis of the potential energy distribution (PED) of the vibrational modes calculated with VEDA 4 program. The results of theoretical calculations for the spectra of the title compound were compared with the observed spectra.

Vibrational spectroscopic investigation of p-, m- and o-nitrobenzonitrile by using Hartree-Fock and density functional theory

NASA Astrophysics Data System (ADS)

Sert, Y.; Ucun, F.

2013-08-01

In the present work, the theoretical vibrational spectra of p-, m- and o-nitrobenzonitrile molecules have been analyzed. The harmonic vibrational frequencies and geometric parameters (bond lengths and bond angles) of these molecules have been calculated using ab initio Hartree-Fock and density functional theory methods with 6-311++G(d,p) basis set by Gaussian 03 W, for the first time. Assignments of the vibrational frequencies have been performed by potential energy distribution by using VEDA 4 program. The optimized geometric parameters and harmonic vibrational frequencies have been compared with the corresponding experimental data and seen to be in a good agreement with each other. Also, the highest occupied molecular orbital and lowest unoccupied molecular orbital energies have been obtained.

Ayurveda: Science of life, genetics, and epigenetics.

PubMed

Sharma, Hari

2016-01-01

Ayurveda is a traditional system of medicine originated in the ancient Vedic times of India. This body of knowledge is found in well-documented texts such as the Charaka Samhita and Sushruta Samhita , and describes physiology and interrelated systems of the body, variations in human constitution, surgery, herbal use, and health-promoting recommendations. Ayurveda is translated as the "Science of Life;" Ayus = Life, and Veda = knowledge/science. The principles and treatment modalities have endured over time. For Ayurveda to be appreciated by Western medical researchers, this traditional system of medicine needs to be understood in terms of modern science. The current theories of physiology that support Ayurvedic approaches need to be explored. Herein, one approach of how the realm of epigenetics can help elucidate the mechanisms of Ayurveda has been described.

Vibrational study and Natural Bond Orbital analysis of serotonin in monomer and dimer states by density functional theory

NASA Astrophysics Data System (ADS)

Borah, Mukunda Madhab; Devi, Th. Gomti

2018-06-01

The vibrational spectral analysis of Serotonin and its dimer were carried out using the Fourier Transform Infrared (FTIR) and Raman techniques. The equilibrium geometrical parameters, harmonic vibrational wavenumbers, Frontier orbitals, Mulliken atomic charges, Natural Bond orbitals, first order hyperpolarizability and some optimized energy parameters were computed by density functional theory with 6-31G(d,p) basis set. The detailed analysis of the vibrational spectra have been carried out by computing Potential Energy Distribution (PED, %) with the help of Vibrational Energy Distribution Analysis (VEDA) program. The second order delocalization energies E(2) confirms the occurrence of intramolecular Charge Transfer (ICT) within the molecule. The computed wavenumbers of Serotonin monomer and dimer were found in good agreement with the experimental Raman and IR values.

Biofuels in transport sector of Latvia: experience, current status and barriers

NASA Astrophysics Data System (ADS)

Smigins, R.; Shipkovs, P.

2014-02-01

During the last 10 years biofuel production and utilization in the European Union have become more extensive owing to support provided by the relevant EU Directives. Achievement of the main targets defined by Directives was not simple, being confronted with various barriers. Latvia is one of the EU member-countries that have set an ambitious goal as to the production of biofuel and its use in transport. The authors summarize the major achievements of the country in this area and analyze the main barriers to implementation of biofuels in the transport sector, providing an outlook on the current status of the bioenergy and the transport situation in Latvia. Pēdējo 10 gadu laikā biodegvielu ražošana un izmantošana ES ir kļuvusi daudz plašāka, pateicoties spēcīgam Direktīvu atbalstam. Galveno Direktīvu definēto mērķu sasniegšana nebija viegla un saskārās ar dažādiem sarežģījumiem. Latvija ir viena no ES valstīm, kas uzstādīja ambiciozu mērķi biodegvielu ražošanā un tālākā šīs degvielas izmantošanā transportā. Dotais raksts dod ieskatu galvenajos valsts sasniegumos šajā sfērā, kā arī analizē galvenās barjeras, kas traucē biodegvielu ieviešanu transporta sektorā. Tāpat tiek dots ieskats uz valsts esošo situāciju enerģētikā un transportā.

Advances in time-scale algorithms

NASA Technical Reports Server (NTRS)

Stein, S. R.

1993-01-01

The term clock is usually used to refer to a device that counts a nearly periodic signal. A group of clocks, called an ensemble, is often used for time keeping in mission critical applications that cannot tolerate loss of time due to the failure of a single clock. The time generated by the ensemble of clocks is called a time scale. The question arises how to combine the times of the individual clocks to form the time scale. One might naively be tempted to suggest the expedient of averaging the times of the individual clocks, but a simple thought experiment demonstrates the inadequacy of this approach. Suppose a time scale is composed of two noiseless clocks having equal and opposite frequencies. The mean time scale has zero frequency. However if either clock fails, the time-scale frequency immediately changes to the frequency of the remaining clock. This performance is generally unacceptable and simple mean time scales are not used. First, previous time-scale developments are reviewed and then some new methods that result in enhanced performance are presented. The historical perspective is based upon several time scales: the AT1 and TA time scales of the National Institute of Standards and Technology (NIST), the A.1(MEAN) time scale of the US Naval observatory (USNO), the TAI time scale of the Bureau International des Poids et Measures (BIPM), and the KAS-1 time scale of the Naval Research laboratory (NRL). The new method was incorporated in the KAS-2 time scale recently developed by Timing Solutions Corporation. The goal is to present time-scale concepts in a nonmathematical form with as few equations as possible. Many other papers and texts discuss the details of the optimal estimation techniques that may be used to implement these concepts.

Comparative study on the pyrolysis behaviour and kinetics of two macroalgae biomass (Gracilaria changii and Gelidium pusillum) by thermogravimetric analysis

NASA Astrophysics Data System (ADS)

Roslee, A. N.; Munajat, N. F.

2017-10-01

Macroalgae are often referred as seaweed and could be significant biomass resource for the production of numerous energy carriers including biofuels. In this study, the chemical composition of Gracilaria changii (G. changii) and Gelidium pusillum (G. pusillum) were determined through proximate and ultimate analysis and the thermal degradation behaviour of G. changii and G. pusillum were investigated via thermogravimetric analysis (TGA) in determining the important main composition to be considered as biomass fuels. It has found the pyrolysis of G. changii and G. pusillum consists of three stages and stage II is the main decomposition stage with major mass loss of around 52.16% and 44.42%, respectively. The TGA data were then used for determination of kinetic parameters of the pyrolysis process using three model-free methods: Kissinger, Kissinger-Akahira-Sunose (KAS) and Flynn-Wall-Ozawa (FWO). The apparent activation energy calculated by using Kissinger method for G. changii was lower than G. Pusillum, i.e.173.12 kJ/mol and 193.22 kJ/mol, respectively. The activation energies calculated from KAS and FWO methods were increased with increasing the pyrolysis conversion with average activation energies of 172.32 kJ/mol and 181.19 kJ/mol for G. changii while for G. pusillum (177.42 kJ/mol and 187.4 kJ/mol). G. pusillum has lower and wider distribution of activation energy and revealed that the pyrolysis process for G. changii was easier than G. pusillum. These data provide information for further application for designing and modelling in thermochemical conversion system of macroalgae biomass.

Kinetics of the iodine- and bromine-mediated transport of halide ions: demonstration of an interfacial complexation mechanism.

PubMed Central

Klotz, K H; Benz, R

1993-01-01

Stationary and kinetic experiments were performed on lipid bilayer membranes to study the mechanism of iodine- and bromine-mediated halide transport in detail. The stationary conductance data suggested that four different 1:1 complexes between I2 and Br2 and the halides I- and Br- were responsible for the observed conductance increase by iodine and bromine (I3-, I2Br-, Br2I-, and Br3-). Charge pulse experiments allowed the further elucidation of the transport mechanism. Only two of three exponential voltage relaxations predicted by the Läuger model could be resolved under all experimental conditions. This means that either the heterogeneous complexation reactions kR (association) and kD (dissociation) were too fast to be resolved or that the neutral carriers were always in equilibrium within the membrane. Experiments at different carrier and halide concentrations suggested that the translocation of the neutral carrier is much faster than the other processes involved in carrier-mediated ion transport. The model was modified accordingly. From the charge pulse data at different halide concentrations, the translocation rate constant of the complexed carriers, kAS, the dissociation constant, kD, and the total surface concentration of charged carriers, NAS, could be evaluated from one single charge pulse experiment. The association rate of the complex, kR, could be obtained in some cases from the plot of the stationary conductance data as a function of the halide concentration in the aqueous phase. The translocation rate constant, kAS, of the different complexes is a function of the image force and of the Born charging energy. It increases 5000-fold from Br3- to I3- because of an enlarged ion radius. PMID:8312500

Digital Base Band Converter As Radar Vlbi Backend / Dbbc Kā Ciparošanas Sistēma Radara Vlbi Novērojumiem

NASA Astrophysics Data System (ADS)

Tuccari, G.; Bezrukovs, Vl.; Nechaeva, M.

2012-12-01

A digital base band converter (DBBC) system has been developed by the Istituto di Radioastronomia (Noto, Italy) for increasing the sensitivity of European VLBI Network (EVN) by expanding the full observed bandwidth using numerical methods. The output data rate of this VLBI-backend is raised from 1 to 4 Gbps for each radiotelescope. All operations related to the signal processing (frequency translation, amplification, frequency generation with local oscillators, etc.) are transferred to the digital domain, which allows - in addition to well-known advantages coming from digital technologies - achieving better repeatability, precision, simplicity, etc. The maximum input band of DBBC system is 3.5 GHz, and the instantaneous bandwidth is up to 1 GHz for each radio frequency/intermediate frequency (RF/IF) out of the eight possible. This backend is a highly powerful platform for other radioastronomy applications, and a number of additional so-called personalities have been developed and used. This includes PFB (polyphase filter bank) receivers and Spectra for high resolution spectroscopy. An additional new development with the same aim - to use the DBBC system as a multi-purpose backend - is related to the bi-static radar observations including Radar VLBI. In such observations it is possible to study the population of space debris, with detection of even centimetre class fragments. A powerful transmitter is used to illuminate the sky region to be analyzed, and the echoes coming from known or unknown objects are reflected to one or more groundbased telescopes thus producing a single-dish or interferometric detection. The DBBC Radar VLBI personality is able to realize a high-resolution spectrum analysis, maintaining in the central area the echo signal at the expected frequency including the Doppler shift of frequency. For extremely weak signals a very large integration time is needed, so for this personality different input parameters are provided. The realtime information can then allow exploring easily the desired range of search for unknown or not fully determined orbit objects. These features make Radar VLBI personality most useful in the space debris measurements. DBBC sistēma izstrādāta Noto Radioastronomijas institūtā. Sistēmas galvenaisuzdevums - palielināt visa Eiropas VLBI tīkla jutību - realizēts, palielinotvisas novērojamās joslas platumu un pielietojot ciparu signālu apstrādes metodes.Izejas datu plūsma palielināta no 1 līdz 4 Gbps katram radioteleskopam un visasoperācijas, kas saistītas ar signālu apstrādi (frekvences pārveidošana, pastiprinājums,iekšējie ģeneratori, utt.), realizētas digitālā formā, kas ļauj iegūt nozīmīgusuzlabojumus atkārtojamībā, precizitātē, vienkāršībā, nemaz neminot vispārzināmāspriekšrocības, ko nodrošina digitālo tehnoloģiju izmantošana. Maksimālā ieejassignāla frekvenču josla ir 3.5 GHz, un momentānais joslas platums ir līdz 1 GHz uzkatru no astoņiem iespējamajiem RF/IF kanāliem. Šī datu reģistrācijas sistēma irļoti veiktspējīga platforma ne tikai EVN, bet arī citiem radioastronomijas pielietojumiem,un papildus tiek izstrādāta vesela virkne programmatūras pakotņu, kasvēl vairāk paplašina sistēmas funkcionalitāti. Tas ietver PFB (Polifāzes FiltruBanka) uztvērējus "Spectra”, kas piemēroti augstas izšķirtspējas spektroskopijasvajadzībām. Papildus realizēts jaunas programmatūras risinājums, ar mērķiizmantot DBBC sistēmu kā daudzfunkcionālu datu ciparošanas iekārtu, kasizmantojama bistatiskiem radara novērojumiem, tai skaitā arī radara VLBInovērojumiem. Šāda veida novērojumos tiek pētīta kosmisko atlūzu populācija,nodrošinot iespēju detektēt pat centimetra izmēru objektus. Debess apgabalaapstarošanai tiek izmantots jaudīgs raidītājs, un tiek analizēts atbalss signāls, kasatstarojas no zināmiem vai nezināmiem objektiem un tiek uztverts ar vienu vaivairākiem teleskopiem uz Zemes, tādējādi realizējot vienas antenas vai interferometrisku signāla detektēšanu. DBBC sistēma ar radara VLBI programmatūruspēj realizēt augstas izšķirtspējas spektra analīzi, saglabājot atbalss signālu arsagaidāmo frekvenci centrālajā zonā un ieskaitot nepieciešamās Doplera frekvencesnobīdes korekcijas. Tālāk, izmantojot dažādus ievadparametrus, iespējamspielietot ļoti ilgu integrācijas laiku ārkārtīgi vāju signālu detektēšanai. Izmantojotreālā laika informāciju, turpmāk ir iespējams viegli analizēt nepieciešamo apgabaluun detektēt nezināmus objektus vai objektus ar neprecīzi zināmiem orbītu parametriem.Rakstā izklāstītas paredzamās minētās programmatūras funkcijas un tāsizmantošanas plāni pirmajos novērojumos.

Economic analysis of the unified heliostat array

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

Not Available

1980-11-07

The Unified Heliostat Array (UHA) is comprised of conventional two-axis heliostats mounted on a terraced south-facing wall of a single structure. The arrangement of heliostats on the array is chosen to eliminate or control the degree of inter-heliostat shading and blocking. The UHA was investifated as to cost and optical performance. Two heliostats, the Veda Industrial Heliostat (VIH) and the Repowering Heliostat were investigated in conjunction with the UHA. The UHA was found to be a viable candidate for solar thermal central receiver applications. The UHA-VIH combination was shown to provide very high flux densities and to be suitable formore » high temperature applications in the 1000/sup 0/K to 2000/sup 0/K range. These temperatures were shown to be achievable even with very small (1 MWt) collector fields.« less

Histidine in Continuum Electrostatics Protonation State Calculations

PubMed Central

Couch, Vernon; Stuchebruckhov, Alexei

2014-01-01

A modification to the standard continuum electrostatics approach to calculate protein pKas which allows for the decoupling of histidine tautomers within a two state model is presented. Histidine with four intrinsically coupled protonation states cannot be easily incorporated into a two state formalism because the interaction between the two protonatable sites of the imidazole ring is not purely electrostatic. The presented treatment, based on a single approximation of the interrelation between histidine’s charge states, allows for a natural separation of the two protonatable sites associated with the imidazole ring as well as the inclusion of all protonation states within the calculation. PMID:22072521

Development and Characterization of Novel Bioluminecent Systems

DTIC Science & Technology

2013-07-01

Ppy I108R. The following primers and their respective reverse compliments were used: Y447E, 5´- CT TTA ATT AAA TAC AAA GGA GAG CAG GTG GCC CCC GCT G...3´ [EcoRV] and I108R, 5´- GGA GTT GCA GTG GCG CCC GCG AAC GAC CGT TAT AAT GAA CGT-3´ [KasI] (bold represents the mutated codons, underlined...primers and their respective reverse compliments: Y447C, 5´- G AAG TCT TTA ATA AAA TAC AAA GGA TGT CAG GTG GCC CCC GCT G -3´ [PacI] and I108C, 5´- GGA

SRTM Colored and Shaded Topography: Haro and Kas Hills, India

NASA Technical Reports Server (NTRS)

2001-01-01

On January 26, 2001, the Kachchh region in western India suffered the most deadly earthquake in India's history. This shaded topography view of landforms northeast of the city of Bhuj depicts geologic structures that are of interest in the study the tectonic processes that may have led to that earthquake. However, preliminary field studies indicate that these structures are composed of Mesozoic rocks that are overlain by younger rocks showing little deformation. Thus these structures may be old, not actively growing, and not directly related to the recent earthquake.

The Haro Hills are on the left and the Kas Hills are on the right. The Haro Hills are an 'anticline,' which is an upwardly convex elongated fold of layered rocks. In this view, the anticline is distinctly ringed by an erosion resistant layer of sandstone. The east-west orientation of the anticline may relate to the crustal compression that has occurred during India's northward movement toward, and collision with, Asia. In contrast, the largest of the Kas Hills appears to be a tilted (to the south) and faulted (on the north) block of layered rocks. Also seen here, the linear feature trending toward the southwest from the image center is an erosion-resistant 'dike,' which is an igneous intrusion into older 'host' rocks along a fault plane or other crack. These features are simple examples of how shaded topography can provide a direct input to geologic studies.

In this image, colors show the elevation as measured by the Shuttle Radar Topography Mission (SRTM). Colors range from green at the lowest elevations, through yellow and red, to purple at the highest elevations. Elevations here range from near sea level to about 300 meters (about 1000 feet). Shading has been added, with illumination from the north (image top).

Elevation data used in this image was acquired by the Shuttle Radar Topography Mission aboard the Space Shuttle Endeavour, launched on February 11, 2000. SRTM used the same radar instrument that comprised the Spaceborne Imaging Radar-C/X-Band Synthetic Aperture Radar (SIR-C/X-SAR) that flew twice on the Space Shuttle Endeavour in 1994. SRTM was designed to collect three-dimensional measurements of the Earth's surface. To collect the 3-D data, engineers added a 60-meter-long (200-foot) mast, installed additional C-band and X-band antennas, and improved tracking and navigation devices. The mission is a cooperative project between the National Aeronautics and Space Administration (NASA), the National Imagery and Mapping Agency (NIMA) of the U.S. Department of Defense (DoD), and the German and Italian space agencies. It is managed by NASA's Jet Propulsion Laboratory, Pasadena, CA, for NASA's Earth Science Enterprise,Washington, DC.

Size: 26.3 x 16.6 kilometers ( 16.3 x 10.3 miles) Location: 23.4 deg. North lat., 69.8 deg. East lon. Orientation: North toward the top Date Acquired: February 2000

The vibrational spectroscopic studies and molecular property analysis of Estradiol, Tamoxifen and their interaction by density functional theory

NASA Astrophysics Data System (ADS)

Borah, Mukunda Madhab; Gomti Devi, Th.

2018-07-01

In the present work Tamoxifen, Estradiol and their interaction are studied using the experimental and theoretical methodologies. The spectral characterization was made by using Raman, FTIR, DFT and VEDA calculation. The optimization of the molecules have been studied using basis set B3LYP/6-31 G(d,p). Complete vibrational assignment of Tamoxifen, Estradiol and Estradiol + Tamoxifen have been attempted and the potential energy distribution and normal mode analysis had also been carried out to determine the contributions of bond oscillators in each normal mode. We have optimized several binding modes of Estradiol and Tamoxifen and taken the lowest energy conformer in our interest. The molecular geometry, HOMO-LUMO energy gap, molecular hardness (η), ionization energy (IE), electron affinity (EA), total energy and dipole moment were analyzed. The observed experimental and the scaled theoretical results were found in good agreement.

[Medical behavior (deontology) towards our students, our colleagues, our patients and the society].

PubMed

Grammaticos, Philip C

2011-01-01

In this paper we try to describe the importance of a dignified behavior of the physician to his students, colleagues, patients and the society. We come to the conclusion that even if the other party is not showing the best of behavior, the physician has not only the responsibility and the duty but it is very much for his own interest to show a dignified and useful behavior to others. This is the main route for having a good reputation which will help him better exercise his medical duties and offer him personal happiness. Jeremy Bentham, an English judge and philosopher formed the Greek word deontology to mean correct behavior stating that this behavior is morally useful and a source of pleasure. The codes of Hammurabi, of the Indian Ayr Veda, of the Egyptians, the teaching of Aristotle, Hippocrates and others also describe medical deontology.

Motif enrichment tool.

PubMed

Blatti, Charles; Sinha, Saurabh

2014-07-01

The Motif Enrichment Tool (MET) provides an online interface that enables users to find major transcriptional regulators of their gene sets of interest. MET searches the appropriate regulatory region around each gene and identifies which transcription factor DNA-binding specificities (motifs) are statistically overrepresented. Motif enrichment analysis is currently available for many metazoan species including human, mouse, fruit fly, planaria and flowering plants. MET also leverages high-throughput experimental data such as ChIP-seq and DNase-seq from ENCODE and ModENCODE to identify the regulatory targets of a transcription factor with greater precision. The results from MET are produced in real time and are linked to a genome browser for easy follow-up analysis. Use of the web tool is free and open to all, and there is no login requirement. ADDRESS: http://veda.cs.uiuc.edu/MET/. © The Author(s) 2014. Published by Oxford University Press on behalf of Nucleic Acids Research.

Vibrational spectroscopic and non-linear optical activity studies on nicotinanilide : A DFT approach

NASA Astrophysics Data System (ADS)

Premkumar, S.; Jawahar, A.; Mathavan, T.; Dhas, M. Kumara; Benial, A. Milton Franklin

2015-06-01

The molecular structure of nicotinanilide was optimized by the DFT/B3LYP method with cc-pVTZ basis set using Gaussian 09 program. The first order hyperpolarizability of the molecule was calculated, which exhibits the higher nonlinear optical activity. The natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction, which leads to the higher nonlinear optical activity of the molecule. The Frontier molecular orbitals analysis of the molecule shows that the delocalization of electron density occurs within the molecule. The lower energy gap indicates that the hydrogen bond formation between the charged species. The vibrational frequencies were calculated and assigned on the basis of potential energy distribution calculation using the VEDA 4.0 program and the corresponding vibrational spectra were simulated. Hence, the nicotinanilide molecule can be a good candidate for second-order NLO material.

Vibrational studies of Thyroxine hormone: Comparative study with quantum chemical calculations

NASA Astrophysics Data System (ADS)

Borah, Mukunda Madhab; Devi, Th. Gomti

2017-11-01

The FTIR and Raman techniques have been used to record spectra of Thyroxine. The stable geometrical parameters and vibrational wave numbers were calculated based on potential energy distribution (PED) using vibrational energy distribution analysis (VEDA) program. The vibrational energies are assigned to monomer, chain dimer and cyclic dimers of this molecule using the basis set B3LYP/LANL2DZ. The computational scaled frequencies are in good agreements with the experimental results. The study is extended to calculate the HOMO-LUMO energy gap, Molecular Electrostatic Potential (MEP) surface, hardness (η), chemical potential (μ), Global electrophilicity index (ω) and different thermo dynamical properties of Thyroxine in different states. The calculated HOMO-LUMO energies show the charge transfer occurs within the molecule. The calculated Natural bond orbital (NBO) analysis confirms the presence of intra-molecular charge transfer as well as the hydrogen bonding interaction.

Simulation-based Extraction of Key Material Parameters from Atomic Force Microscopy

NASA Astrophysics Data System (ADS)

Alsafi, Huseen; Peninngton, Gray

Models for the atomic force microscopy (AFM) tip and sample interaction contain numerous material parameters that are often poorly known. This is especially true when dealing with novel material systems or when imaging samples that are exposed to complicated interactions with the local environment. In this work we use Monte Carlo methods to extract sample material parameters from the experimental AFM analysis of a test sample. The parameterized theoretical model that we use is based on the Virtual Environment for Dynamic AFM (VEDA) [1]. The extracted material parameters are then compared with the accepted values for our test sample. Using this procedure, we suggest a method that can be used to successfully determine unknown material properties in novel and complicated material systems. We acknowledge Fisher Endowment Grant support from the Jess and Mildred Fisher College of Science and Mathematics,Towson University.

Experimental and theoretical IR and Raman spectra of picolinic, nicotinic and isonicotinic acids

NASA Astrophysics Data System (ADS)

Koczoń, P.; Dobrowolski, J. Cz.; Lewandowski, W.; Mazurek, A. P.

2003-07-01

The experimental and theoretical (B3PW91/6-311++G**) vibrational (IR and Raman) spectra of picolinic, nicotinic and isonicotinic acids (pyridine-2-, -3-, and -4-carboxylic acid, respectively) were studied. Three stable calculated structures were found for picolinic acid: the structure with intramolecular hydrogen COOH⋯N bond, and the two without hydrogen bond. For the nicotinic acid two stable theoretical structures differ in orientation of the COOH group with respect to the nitrogen atom, whereas for the isonicotinic acid only one form was stable. The theoretical vibrational spectra of the three acids were interpreted by means of potential energy distributions (PEDs) using VEDA 3 program. Next, selected experimental bands were assigned based on the scaled theoretical wavenumbers. Finally, the wavenumbers and intensities for the three isomeric acids were compared and discussed in terms of location of the carboxylic group.

Synthesis, structural characterization and theoretical studies of a new Schiff base 4-(((3-(tert-Butyl)-(1-phenyl)pyrazol-5-yl) imino)methyl)phenol

NASA Astrophysics Data System (ADS)

Cuenú, Fernando; Londoño-Salazar, Jennifer; Torres, John Eduard; Abonia, Rodrigo; D'Vries, Richard F.

2018-01-01

4-(((3-(tert-Butyl)-(1-phenyl)pyrazol-5-yl)imino)methyl)phenol (4-OHFPz) was synthesized and characterized by FT-IR, MS, NMR, and single-crystal X-ray diffraction. Optimization of molecular geometry, vibrational frequencies, and chemical shifts were calculated by using the methods of density functional theory (DFT) with B3LYP and B3PW91 as functionals and Hartree-Fock with 6-311G++(d,p) as basis set using the GAUSSIAN 09 program package. With the VEDA 4 software, the vibrational frequencies were assigned in terms of the potential energy distribution (PED). The equilibrium geometries calculated by all methods were compared with X-ray diffraction results, indicating that the theoretical results matches well with the experimental ones. The data obtained from the vibrational analysis and the calculated NMR are consistent with the experimental spectra.

Conformational, vibrational spectroscopic and quantum chemical studies on 5-methoxyindole-3-carboxaldehyde: A DFT approach

NASA Astrophysics Data System (ADS)

Jeyaseelan, S. Christopher; Hussain, Shamima; Premkumar, R.; Rekha, T. N.; Benial, A. Milton Franklin

2018-04-01

Indole and its derivatives are considered as good ligands for various disease causing proteins in human because of presence of the single nitrogen atom. In the present study, the potential energy surface scan was performed for the most stable molecular structure of the 5-Methoxyindole-3-carboxaldehyde (MICA) molecule. The most stable molecular structure was optimized by DFT/B3LYP method with 6-311G++ (d, p) basis set using Gaussian 09 program package. The vibrational frequencies were calculated and assigned on the basis of potential energy distribution calculations using VEDA 4.0 program. The Frontier molecular orbitals analysis was performed and related molecular propertieswere calculated. The possible electrophilic and nucleophilic reactive sites of the molecule were studied using molecular electrostatic potential analysis, which confirms the bioactivity of the molecule. The natural bond orbital analysis was also performed to confirm the bioactivity of the title molecule.

Vibrational analysis of 4-chloro-3-nitrobenzonitrile by quantum chemical calculations

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Çırak, Çağrı; Ucun, Fatih

2013-04-01

In the present study, the experimental and theoretical harmonic and anharmonic vibrational frequencies of 4-chloro-3-nitrobenzonitrile were investigated. The experimental FT-IR (400-4000 cm-1) and μ-Raman spectra (100-4000 cm-1) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) were calculated using ab initio Hartree Fock (HF), density functional B3LYP and M06-2X methods with 6-311++G(d,p) basis set by Gaussian 09 W program, for the first time. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. The theoretical optimized geometric parameters and vibrational frequencies were compared with the corresponding experimental data, and they were seen to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were found.

DFT, FT-IR, FT-Raman and vibrational studies of 3-methoxyphenyl boronic acid

NASA Astrophysics Data System (ADS)

Patil, N. R.; Hiremath, Sudhir M.; Hiremath, C. S.

2018-05-01

The aim of this work is to study the possible stable, geometrical molecular structure, experimental and theoretical FT-IR and FT-Raman spectroscopic methods of 3-Methoxyphenyl boronic acid (3MPBA). FT-IR and FT-Raman spectra were recorded in the region of 4000-400 cm-1 and 40000-50 cm-1 respectively. The optimized geometric structure and vibrational wavenumbers of the title compound were searched by B3LYP hybrid density functional theory method with 6-311++G (d, p) basis set. The Selectedexperimentalbandswereassignedandcharacterizedonthebasisofthescaledtheoreticalwavenumbersby their potential energy distribution (PED) of the vibrational modes obtained from VEDA 4 program. Finally, the predicted calculation results were applied to simulated FT-IR and FT-Raman spectra of the title compound, which show agreement with the observed spectra. Whereas, it is observed that, the theoretical frequencies are more than the experimental one for O-H stretching vibration modes of the title molecule.

Quantum mechanical and spectroscopic (FT-IR, 13C, 1H NMR and UV) investigations of 2-(5-(4-Chlorophenyl)-3-(pyridin-2-yl)-4,5-dihydropyrazol-1-yl)benzo[d]thiazole by DFT method

NASA Astrophysics Data System (ADS)

Diwaker

2014-07-01

The electronic, NMR, vibrational, structural properties of a new pyrazoline derivative: 2-(5-(4-Chlorophenyl)-3-(pyridine-2-yl)-4,5-dihydropyrazol-1-yl)benzo[d]thiazole has been studied using Gaussian 09 software package. Using VEDA 4 program we have reported the PED potential energy distribution of normal mode of vibrations of the title compound. We have also reported the 1H and 13C NMR chemical shifts of the title compound using B3LYP level of theory with 6-311++G(2d,2p) basis set. Using time dependent (TD-DFT) approach electronic properties such as HOMO and LUMO energies, electronic spectrum of the title compound has been studied and reported. NBO analysis and MEP surface mapping has also been calculated and reported using ab initio methods.

Studies on molecular structure, vibrational spectra and molecular docking analysis of 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate

NASA Astrophysics Data System (ADS)

Suresh, D. M.; Amalanathan, M.; Hubert Joe, I.; Bena Jothy, V.; Diao, Yun-Peng

2014-09-01

The molecular structure, vibrational analysis and molecular docking analysis of the 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate (MDDNAB) molecule have been carried out using FT-IR and FT-Raman spectroscopic techniques and DFT method. The equilibrium geometry, harmonic vibrational wave numbers, various bonding features have been computed using density functional method. The calculated molecular geometry has been compared with experimental data. The detailed interpretation of the vibrational spectra has been carried out by using VEDA program. The hyper-conjugative interactions and charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The simulated FT-IR and FT-Raman spectra satisfactorily coincide with the experimental spectra. The PES and charge analysis have been made. The molecular docking was done to identify the binding energy and the Hydrogen bonding with the cancer protein molecule.

Experimental and theoretical studies on the structure and spectroscopic properties of (E)-1-(2-aminophenyl)-3-(pyridine-4-yl) prop-2-en-1-one

NASA Astrophysics Data System (ADS)

Cruz Ortiz, Andrés Felipe; Sánchez López, Alberto; García Ríos, Alejandro; Cuenú Cabezas, Fernando; Rozo Correa, Ciro Eduardo

2015-10-01

(E)-1-(2-aminophenyl)-3-(pyridine-4-yl)prop-2-en-1-one (or simply 2-aminochalcone) was synthetized and characterized by elemental analysis, FT-IR, NMR, MS and XRD. Molecular geometry optimization, vibrational harmonic frequencies, 1H and 13C NMR chemical shifts were calculated by ab initio (HF and MP2) and density functional theory (DFT) methods, with B3LYP and B3PW91 functionals, using GAUSSIAN 09 program package without any constraint on the geometry. With VEDA software vibrational frequencies were assigned in terms of the potential energy distribution. A detailed interpretation of the FT-IR, NMR and XRD, experimental and calculated, is reported. The HOMO and LUMO energy gap that reflects the chemical activity of the molecule were also studied by DFT and above basis set. All theoretical results correspond to a great extent to experimental ones.

Philosophical and cultural perspectives on acoustics in Vedic Hinduism

NASA Astrophysics Data System (ADS)

Prasad, M. G.

2004-05-01

Acoustics plays a very important multi-faceted role in Vedic Hinduism. Vedas, that is an infinitely large collection of chants (mantras) in ancient Sanskrit language, form the foundational literature of Vedic Hinduism. The Vedic chants have specific acoustical qualities and intonations. The Vedic literature describes the various aspects of acoustics, namely, philosophical, spiritual, and cultural. The use of sounds from conch-shell, bells, cymbal in addition to the Vedic chants in rituals shows the spiritual aspects. Vedic literature discusses the role of sound in the philosophical understanding of our world. Music, both vocal and instrumental, plays an important role in the cultural aspects of Vedic Hinduism. It can be seen that certain musical instruments such as ``mridangam,'' a percussion drum, reflect scientific principles underlying in their design. This paper presents an overview of the various important and interesting roles of acoustics in Vedic Hinduism.

Differential gene expression at different stages of mesocarp development in high- and low-yielding oil palm.

PubMed

Wong, Yick Ching; Teh, Huey Fang; Mebus, Katharina; Ooi, Tony Eng Keong; Kwong, Qi Bin; Koo, Ka Loo; Ong, Chuang Kee; Mayes, Sean; Chew, Fook Tim; Appleton, David R; Kulaveerasingam, Harikrishna

2017-06-21

The oil yield trait of oil palm is expected to involve multiple genes, environmental influences and interactions. Many of the underlying mechanisms that contribute to oil yield are still poorly understood. In this study, we used a microarray approach to study the gene expression profiles of mesocarp tissue at different developmental stages, comparing genetically related high- and low- oil yielding palms to identify genes that contributed to the higher oil-yielding palm and might contribute to the wider genetic improvement of oil palm breeding populations. A total of 3412 (2001 annotated) gene candidates were found to be significantly differentially expressed between high- and low-yielding palms at at least one of the different stages of mesocarp development evaluated. Gene Ontologies (GO) enrichment analysis identified 28 significantly enriched GO terms, including regulation of transcription, fatty acid biosynthesis and metabolic processes. These differentially expressed genes comprise several transcription factors, such as, bHLH, Dof zinc finger proteins and MADS box proteins. Several genes involved in glycolysis, TCA, and fatty acid biosynthesis pathways were also found up-regulated in high-yielding oil palm, among them; pyruvate dehydrogenase E1 component Subunit Beta (PDH), ATP-citrate lyase, β- ketoacyl-ACP synthases I (KAS I), β- ketoacyl-ACP synthases III (KAS III) and ketoacyl-ACP reductase (KAR). Sucrose metabolism-related genes such as Invertase, Sucrose Synthase 2 and Sucrose Phosphatase 2 were found to be down-regulated in high-yielding oil palms, compared to the lower yield palms. Our findings indicate that a higher carbon flux (channeled through down-regulation of the Sucrose Synthase 2 pathway) was being utilized by up-regulated genes involved in glycolysis, TCA and fatty acid biosynthesis leading to enhanced oil production in the high-yielding oil palm. These findings are an important stepping stone to understand the processes that lead to production of high-yielding oil palms and have implications for breeding to maximize oil production.

A Virtual Mixture Approach to the Study of Multistate Equilibrium: Application to Constant pH Simulation in Explicit Water

PubMed Central

Wu, Xiongwu; Brooks, Bernard R.

2015-01-01

Chemical and thermodynamic equilibrium of multiple states is a fundamental phenomenon in biology systems and has been the focus of many experimental and computational studies. This work presents a simulation method to directly study the equilibrium of multiple states. This method constructs a virtual mixture of multiple states (VMMS) to sample the conformational space of all chemical states simultaneously. The VMMS system consists of multiple subsystems, one for each state. The subsystem contains a solute and a solvent environment. The solute molecules in all subsystems share the same conformation but have their own solvent environments. Transition between states is implicated by the change of their molar fractions. Simulation of a VMMS system allows efficient calculation of relative free energies of all states, which in turn determine their equilibrium molar fractions. For systems with a large number of state transition sites, an implicit site approximation is introduced to minimize the cost of simulation. A direct application of the VMMS method is for constant pH simulation to study protonation equilibrium. Applying the VMMS method to a heptapeptide of 3 ionizable residues, we calculated the pKas of those residues both with all explicit states and with implicit sites and obtained consistent results. For mouse epidermal growth factor of 9 ionizable groups, our VMMS simulations with implicit sites produced pKas of all 9 ionizable groups and the results agree qualitatively with NMR measurement. This example demonstrates the VMMS method can be applied to systems of a large number of ionizable groups and the computational cost scales linearly with the number of ionizable groups. For one of the most challenging systems in constant pH calculation, SNase Δ+PHS/V66K, our VMMS simulation shows that it is the state-dependent water penetration that causes the large deviation in lysine66’s pKa. PMID:26506245

A Virtual Mixture Approach to the Study of Multistate Equilibrium: Application to Constant pH Simulation in Explicit Water.

PubMed

Wu, Xiongwu; Brooks, Bernard R

2015-10-01

Chemical and thermodynamic equilibrium of multiple states is a fundamental phenomenon in biology systems and has been the focus of many experimental and computational studies. This work presents a simulation method to directly study the equilibrium of multiple states. This method constructs a virtual mixture of multiple states (VMMS) to sample the conformational space of all chemical states simultaneously. The VMMS system consists of multiple subsystems, one for each state. The subsystem contains a solute and a solvent environment. The solute molecules in all subsystems share the same conformation but have their own solvent environments. Transition between states is implicated by the change of their molar fractions. Simulation of a VMMS system allows efficient calculation of relative free energies of all states, which in turn determine their equilibrium molar fractions. For systems with a large number of state transition sites, an implicit site approximation is introduced to minimize the cost of simulation. A direct application of the VMMS method is for constant pH simulation to study protonation equilibrium. Applying the VMMS method to a heptapeptide of 3 ionizable residues, we calculated the pKas of those residues both with all explicit states and with implicit sites and obtained consistent results. For mouse epidermal growth factor of 9 ionizable groups, our VMMS simulations with implicit sites produced pKas of all 9 ionizable groups and the results agree qualitatively with NMR measurement. This example demonstrates the VMMS method can be applied to systems of a large number of ionizable groups and the computational cost scales linearly with the number of ionizable groups. For one of the most challenging systems in constant pH calculation, SNase Δ+PHS/V66K, our VMMS simulation shows that it is the state-dependent water penetration that causes the large deviation in lysine66's pKa.

Geochemical Fate and Transport of Sildenafil and Vardenafil

NASA Astrophysics Data System (ADS)

Richter, L.; Boudinot, G.; Vulava, V. M.; Cory, W. C.

2015-12-01

The geochemical fate of pharmaceuticals and their degradation products is a developing environmental field. The geologic, chemical, and biological fate of these pollutants has become very relevant with the increase in human population and the resulting increase in pollutant concentrations in the environment. In this study, we focus on sildenafil (SDF) and vardenafil (VDF), active compounds in Viagra and Levitra, respectively, two commonly used erectile dysfunction drugs. The main objective is to determine the sorption potential and transport behavior of these two compounds in natural soils. Both SDF and VDF are complex organic molecules with multiple amine functional groups in their structures. Two types of natural acidic soils (pH≈4.5), an organic-rich soil (7.6% OM) and clay-rich soil (5.1% clay) were used in this study to determine which soil components influence sorption behavior of both compounds. Sorption isotherms measured using batch reactors were nearly linear, but sorption was stronger in soil that contained higher clay content. Both compounds have multiple pKas due to the amine functional groups, the relevant pKas of SDF are 5.97 and 7.27, and those of VDF's are 4.72 and 6.21. These values indicate that these compounds likely behave as cations in soil suspensions and hence were strongly sorbed to negatively-charged clay minerals present in both soils. The clay composition in both soils is predominantly kaolinite with smaller amount of montmorillonite, both of which have a predominantly negative surface charge. Transport experiments using glass chromatography columns indicated that both compounds were more strongly retarded in the clay-rich soils. Breakthrough curves from the transport experiments were modeled using convection-dispersion transport equations. The organic matter in the soil seemed to play a less dominant role in the geochemistry in this study, but is likely to transform both compounds into derivative compounds as seen in other studies.

Fused Deposition Modelling as Rapid Prototyping for Structural Material Improvement: Analytical Solution / Ātrās Prototipēšanas Ar Kausēšanas Metodi Strukturālā Uzlabojuma Analītisks Risinājums

NASA Astrophysics Data System (ADS)

Brensons, I.; Polukoshko, S.

2013-10-01

Fused deposition modelling (FDM) is one of the most effective rapid prototyping (RP) techniques due to its low cost, available materials and versatility. In FDM, a part of material (usually plastic) is made by heating this material to the molten state, and from the melt it is extruded through a nozzle and deposited on a surface. In the article, an alternative RP method is considered for improvement of the mechanical properties of a rapid prototype. The authors propose an analytical solution which allows for achievement of this purpose via advanced technologies. The base materials applied in RP technology can be combined with liquid resin which solidifies after a definite time. This makes it possible to create a channel through the prototype and fill it with another material having better mechanical properties. The optimal channel sizes can be chosen in order to raise the strength of material parts. Darbā tiek apskatīts ātrās prototipēšanas veids, kura pamatā ir detaļas veidošana, izmantojot kausētu materiālu parasti plastmasu. Šī detaļu veidošanas metode ir kļuvusi par vienu no visizplatītākajām tās zemo izmaksu, pieejamo materiālu un daudzpusības dēļ. Šī raksta mērķis ir izpētīt alternatīvu veidu, kā uzlabot prototipu mehāniskās īpašības, tādējādi palielinot printētu detaļu izmantošanu kā gala produktu. Raksts piedāvā analītisku risinājumu, kā uzlabot ātro prototipu mehāniskās īpašības, uzlabojot tehnoloģiskos procesus, kas iesaistīti detaļu izgatavošanā. Darba pamatā tiek izmantota 3D printēšanas tehnoloģijas iespēja veidot iekšējus kanālus bez ģeometriskiem ierobežojumiem, kā rezultātā ir iespējams izveidot iekšēju kanālu shēmu, ko pēc tam piepilda ar citu materiālu, kam ir labākas mehāniskās īpašības kā pamata materiālam. Pildīšanai izmantotais materiāls ir epoksīda sveķi, kas pieļauj vieglu iepildīšanu šķidrā fāzē, un sniedz labas mehāniskās īpašības pēc sacietēšanas. Analītiskais risinājums šajā rakstā piedāvā viegli realizējamu variantu kā būtiski uzlabot prototipu mehāniskās īpašības.

Continuum Electrostatics Approaches to Calculating pKas and Ems in Proteins

PubMed Central

Gunner, MR; Baker, Nathan A.

2017-01-01

Proteins change their charge state through protonation and redox reactions as well as through binding charged ligands. The free energy of these reactions are dominated by solvation and electrostatic energies and modulated by protein conformational relaxation in response to the ionization state changes. Although computational methods for calculating these interactions can provide very powerful tools for predicting protein charge states, they include several critical approximations of which users should be aware. This chapter discusses the strengths, weaknesses, and approximations of popular computational methods for predicting charge states and understanding their underlying electrostatic interactions. The goal of this chapter is to inform users about applications and potential caveats of these methods as well as outline directions for future theoretical and computational research. PMID:27497160

Experimental and computational study on molecular structure and vibrational analysis of an antihyperglycemic biomolecule: Gliclazide

NASA Astrophysics Data System (ADS)

Karakaya, Mustafa; Kürekçi, Mehmet; Eskiyurt, Buse; Sert, Yusuf; Çırak, Çağrı

2015-01-01

In present study, the experimental and theoretical harmonic vibrational frequencies of gliclazide molecule have been investigated. The experimental FT-IR (400-4000 cm-1) and Laser-Raman spectra (100-4000 cm-1) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) have been calculated using ab initio Hartree Fock (HF), density functional theory (B3LYP hybrid function) methods with 6-311++G(d,p) and 6-31G(d,p) basis sets by Gaussian 09W program. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. Theoretical optimized geometric parameters and vibrational frequencies have been compared with the corresponding experimental data, and they have been shown to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies have been found.

ORIGIN AND DEVELOPMENT OF AYURVEDA: (A BRIEF HISTORY)

PubMed Central

Narayanaswamy, V.

1981-01-01

History of medicine is a fascinating subject as it is a saga of man's struggle against disease. As the civilization advances and as the disease pattern changes, the medical science also changes. Ayurveda is the system of medicine that evolved in India with a rationale logical foundation and it has survived as a distinct entity from remote antiquity to the present day. The fundamentals on which the Ayurvedic system is based are essentially true for all times and do not change from are to age. These are based on human actors, on intrinsic causes. The origin of Ayurveda is attributed to Atharva Veda where mention is made several diseases with their treatments. Later, from the 6th Century BC to 7th Century AD there was systematic development of the science and it is called Samhita period, when a number of classical works were produced by several authors and during this period there is evidence of organized medical care. PMID:22556454

Quantum mechanical and spectroscopic (FT-IR, 13C, 1H NMR and UV) investigations of 2-(5-(4-Chlorophenyl)-3-(pyridin-2-yl)-4,5-dihydropyrazol-1-yl)benzo[d]thiazole by DFT method.

PubMed

Diwaker

2014-07-15

The electronic, NMR, vibrational, structural properties of a new pyrazoline derivative: 2-(5-(4-Chlorophenyl)-3-(pyridine-2-yl)-4,5-dihydropyrazol-1-yl)benzo[d]thiazole has been studied using Gaussian 09 software package. Using VEDA 4 program we have reported the PED potential energy distribution of normal mode of vibrations of the title compound. We have also reported the (1)H and (13)C NMR chemical shifts of the title compound using B3LYP level of theory with 6-311++G(2d,2p) basis set. Using time dependent (TD-DFT) approach electronic properties such as HOMO and LUMO energies, electronic spectrum of the title compound has been studied and reported. NBO analysis and MEP surface mapping has also been calculated and reported using ab initio methods. Copyright © 2014 Elsevier B.V. All rights reserved.

Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3-(6-benzoyl-2-oxobenzo[ d]oxazol-3(2 H)-yl)propanoic acid

NASA Astrophysics Data System (ADS)

Arslan, Hakan; Algül, Öztekin; Önkol, Tijen

2008-08-01

The molecular structure, vibrational frequencies and infrared intensities of the 3-(6-benzoyl-2-oxobenzo[ d]oxazol-3(2 H)-yl)propanoic acid were calculated by the HF and DFT methods using 6-31G(d) basis set. The FT-infrared spectra have been measured for the title compound in the solid state. We obtained 11 stable conformers for the title compound, however the Conformer 1 is approximately 3.88 kcal/mol more stable than the Conformer 11. The comparison of the theoretical and experimental geometry of the title compound shows that the X-ray parameters fairly well reproduce the geometry of the Conformer 1. The harmonic vibrations computed of this compound by the B3LYP/6-31G(d) method are in a good agreement with the observed IR spectral data. Theoretical vibrational spectra of the title compound were interpreted by means of PEDs using VEDA 4 program.

Experimental and computational study on molecular structure and vibrational analysis of a modified biomolecule: 5-Bromo-2'-deoxyuridine

NASA Astrophysics Data System (ADS)

Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

In the present study, the experimental and theoretical vibrational spectra of 5-bromo-2'-deoxyuridine were investigated. The experimental FT-IR (400-4000 cm-1) and μ-Raman spectra (100-4000 cm-1) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) were calculated using ab initio Hartree Fock (HF) and density functional B3LYP method with 6-31G(d), 6-31G(d,p), 6-311++G(d) and 6-311++G(d,p) basis sets by Gaussian program, for the first time. The assignments of vibrational frequencies were performed by potential energy distribution by using VEDA 4 program. The optimized geometric parameters and theoretical vibrational frequencies are compared with the corresponding experimental data and they were seen to be in a good agreement with the each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were found.

Experimental and DFT studies of (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline: electronic and vibrational properties.

PubMed

Sun, Wenqi; Yuan, Guozan; Liu, Jingxin; Ma, Li; Liu, Chengbu

2013-04-01

The title molecule (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline (DPEQ) was synthesized and characterized by FT-IR, UV-vis, NMR spectroscopy. The molecular geometry, vibrational frequencies and gauge independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DFT) method. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results indicate that the theoretical vibrational frequencies, 1H and 13C NMR chemical shift values show good agreement with experimental data. The electronic properties like UV-vis spectral analysis and HOMO-LUMO analysis of DPEQ have been reported and compared with experimental data. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping electron density isosurface with molecular electrostatic potential (MEP). Copyright © 2013 Elsevier B.V. All rights reserved.

Structural, vibrational spectroscopic and nonlinear optical activity studies on 2-hydroxy- 3, 5-dinitropyridine: A DFT approach

NASA Astrophysics Data System (ADS)

Asath, R. Mohamed; Premkumar, S.; Jawahar, A.; Mathavan, T.; Dhas, M. Kumara; Benial, A. Milton Franklin

2015-06-01

The conformational analysis was carried out for 2-Hydroxy- 3, 5-dinitropyridine molecule using potential energy surface scan and the most stable optimized conformer was predicted. The vibrational frequencies and Mulliken atomic charge distribution were calculated for the optimized geometry of the molecule using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intramolecular charge transfer studies and the calculation of ionization energy, electron affinity, global hardness, chemical potential, electrophilicity index and softness values of the title molecule were carried out. The nonlinear optical activity of the molecule was studied by means of first order hyperpolarizability, which was computed as 7.64 times greater than urea. The natural bond orbital analysis was performed to confirm the nonlinear optical activity of the molecule.

An experimental and theoretical study of molecular structure and vibrational spectra of 2-methylphenyl boronic acid by density functional theory calculations

NASA Astrophysics Data System (ADS)

Hiremath, Sudhir M.; Hiremath, C. S.; Khemalapure, S. S.; Patil, N. R.

2018-05-01

This paper reports the experimental and theoretical study on the structure and vibrations of 2-Methylphenyl boronic acid (2MPBA). The different spectroscopic techniques such as FT-IR (4000-400 cm-1) and FT-Raman (4000-50 cm-1) of the title molecule in the solid phase were recorded. The geometry of the molecule was fully optimized using density functional theory (DFT) (B3LYP) with 6-311++G(d, p) basis set calculations. The vibrational wavenumbers were also corrected with scale factor to take better results for the calculated data. Vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the potential energy distribution (PED) of the vibrational modes obtained from VEDA 4 program. The calculated wavenumbers showed the best agreement with the experimental results. Whereas, it is observed that, the theoretical frequencies are more than the experimental one for O-H stretching vibration modes of the title molecule.

Experimental and theoretical study on the structure and vibrational spectra of β-2-aminopyridinium dihydrogenphosphate

NASA Astrophysics Data System (ADS)

Çırak, Çağrı; Demir, Selçuk; Ucun, Fatih; Çubuk, Osman

2011-08-01

Experimental and theoretical vibrational spectra of β-2-aminopyridinium dihydrogenphosphate (β-2APDP) have been investigated. The FT-IR spectrum of β-2APDP was recorded in the region 4000-400 cm -1. The optimized molecular structure and theoretical vibrational frequencies of β-2APDP have been investigated using ab initio Hartree-Fock (HF) and density functional B3LYP method with 6-311++G(d,p) basis set. The optimized geometric parameters (bond lengths and bond angles) and theoretical frequencies have been compared with the corresponding experimental data and it is found that they agree well with each other. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. Furthermore, the used scale factors were obtained from the ratio of the frequency values of the strongest peaks in the experimental and theoretical IR spectra. From the results it was concluded that the B3LYP method is superior to the HF method for the vibrational frequencies.

Studies on molecular structure, vibrational spectra and molecular docking analysis of 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate.

PubMed

Suresh, D M; Amalanathan, M; Joe, I Hubert; Jothy, V Bena; Diao, Yun-Peng

2014-09-15

The molecular structure, vibrational analysis and molecular docking analysis of the 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate (MDDNAB) molecule have been carried out using FT-IR and FT-Raman spectroscopic techniques and DFT method. The equilibrium geometry, harmonic vibrational wave numbers, various bonding features have been computed using density functional method. The calculated molecular geometry has been compared with experimental data. The detailed interpretation of the vibrational spectra has been carried out by using VEDA program. The hyper-conjugative interactions and charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The simulated FT-IR and FT-Raman spectra satisfactorily coincide with the experimental spectra. The PES and charge analysis have been made. The molecular docking was done to identify the binding energy and the Hydrogen bonding with the cancer protein molecule. Copyright © 2014 Elsevier B.V. All rights reserved.

FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular conformational analysis of 2,5-di-tert-butyl-hydroquinone

NASA Astrophysics Data System (ADS)

Subramanian, N.; Sundaraganesan, N.; Dereli, Ö.; Türkkan, E.

2011-12-01

The purpose of finding conformer among six different possible conformers of 2,5-di-tert-butyl-hydroquinone (DTBHQ), its equilibrium geometry and harmonic wavenumbers were calculated by the B3LYP/6-31G(d,p) method. The infrared and Raman spectra of DTBHQ were recorded in the region 400-4000 cm -1 and 50-3500 cm -1, respectively. In addition, the IR spectra in CCl 4 at various concentrations of DTBHQ are also recorded. The computed vibrational wavenumbers were compared with the IR and Raman experimental data. Computational calculations at B3LYP level with two different basis sets 6-31G(d,p) and 6-311++G(d,p) are also employed in the study of the possible conformer of DTBHQ. The complete assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes, calculated using VEDA 4 program. The general agreement between the observed and calculated frequencies was established.

Structural, vibrational spectroscopic and quantum chemical studies on indole-3-carboxaldehyde

NASA Astrophysics Data System (ADS)

Premkumar, R.; Asath, R. Mohamed; Mathavan, T.; Benial, A. Milton Franklin

2017-05-01

The potential energy surface (PES) scan was performed for indole-3-carboxaldehyde (ICA) and the most stable optimized conformer was predicted using DFT/B3LYP method with 6-31G basis set. The vibrational frequencies of ICA were theoretically calculated by the DFT/B3LYP method with cc-pVTZ basis set using Gaussian 09 program. The vibrational spectra were experimentally recorded by Fourier transform-infrared (FT-IR) and Fourier transform-Raman spectrometer (FT-Raman). The computed vibrational frequencies were scaled by scaling factors to yield a good agreement with observed vibrational frequencies. The theoretically calculated and experimentally observed vibrational frequencies were assigned on the basis of potential energy distribution (PED) calculation using VEDA 4.0 program. The molecular interaction, stability and intramolecular charge transfer of ICA were studied using frontier molecular orbitals (FMOs) analysis and Mulliken atomic charge distribution shows the distribution of the atomic charges. The presence of intramolecular charge transfer was studied using natural bond orbital (NBO) analysis.

Experimental and DFT studies of (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline: Electronic and vibrational properties

NASA Astrophysics Data System (ADS)

Sun, Wenqi; Yuan, Guozan; Liu, Jingxin; Ma, Li; Liu, Chengbu

2013-04-01

The title molecule (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline (DPEQ) was synthesized and characterized by FT-IR, UV-vis, NMR spectroscopy. The molecular geometry, vibrational frequencies and gauge independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DFT) method. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results indicate that the theoretical vibrational frequencies, 1H and 13C NMR chemical shift values show good agreement with experimental data. The electronic properties like UV-vis spectral analysis and HOMO-LUMO analysis of DPEQ have been reported and compared with experimental data. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping electron density isosurface with molecular electrostatic potential (MEP).

Vibrational analysis of 4-chloro-3-nitrobenzonitrile by quantum chemical calculations.

PubMed

Sert, Yusuf; Çırak, Çağrı; Ucun, Fatih

2013-04-15

In the present study, the experimental and theoretical harmonic and anharmonic vibrational frequencies of 4-chloro-3-nitrobenzonitrile were investigated. The experimental FT-IR (400-4000 cm(-1)) and μ-Raman spectra (100-4000 cm(-1)) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) were calculated using ab initio Hartree Fock (HF), density functional B3LYP and M06-2X methods with 6-311++G(d,p) basis set by Gaussian 09 W program, for the first time. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. The theoretical optimized geometric parameters and vibrational frequencies were compared with the corresponding experimental data, and they were seen to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were found. Copyright © 2013 Elsevier B.V. All rights reserved.

Experimental and computational study on molecular structure and vibrational analysis of an antihyperglycemic biomolecule: gliclazide.

PubMed

Karakaya, Mustafa; Kürekçi, Mehmet; Eskiyurt, Buse; Sert, Yusuf; Çırak, Çağrı

2015-01-25

In present study, the experimental and theoretical harmonic vibrational frequencies of gliclazide molecule have been investigated. The experimental FT-IR (400-4000 cm(-1)) and Laser-Raman spectra (100-4000 cm(-1)) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) have been calculated using ab initio Hartree Fock (HF), density functional theory (B3LYP hybrid function) methods with 6-311++G(d,p) and 6-31G(d,p) basis sets by Gaussian 09W program. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. Theoretical optimized geometric parameters and vibrational frequencies have been compared with the corresponding experimental data, and they have been shown to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies have been found. Copyright © 2014 Elsevier B.V. All rights reserved.

Comets in Indian Scriptures

NASA Astrophysics Data System (ADS)

Das Gupta, P.

2016-01-01

The Indo-Aryans of ancient India observed stars and constellations for ascertaining auspicious times in order to conduct sacrificial rites ordained by the Vedas. Naturally, they would have sighted comets and referred to them in the Vedic texts. In Rigveda (circa 1700-1500 BC) and Atharvaveda (circa 1150 BC), there are references to dhumaketus and ketus, which stand for comets in Sanskrit. Rigveda speaks of a fig tree whose aerial roots spread out in the sky (Parpola 2010). Had this imagery been inspired by the resemblance of a comet's tail with long and linear roots of a banyan tree (ficus benghalensis)? Varahamihira (AD 550) and Ballal Sena (circa AD 1100-1200) described a large number of comets recorded by ancient seers, such as Parashara, Vriddha Garga, Narada, and Garga, to name a few. In this article, we propose that an episode in Mahabharata in which a radiant king, Nahusha, who rules the heavens and later turns into a serpent after he kicked the seer Agastya (also the star Canopus), is a mythological retelling of a cometary event.

Continuum Electrostatics Approaches to Calculating pKas and Ems in Proteins.

PubMed

Gunner, M R; Baker, N A

2016-01-01

Proteins change their charge state through protonation and redox reactions as well as through binding charged ligands. The free energy of these reactions is dominated by solvation and electrostatic energies and modulated by protein conformational relaxation in response to the ionization state changes. Although computational methods for calculating these interactions can provide very powerful tools for predicting protein charge states, they include several critical approximations of which users should be aware. This chapter discusses the strengths, weaknesses, and approximations of popular computational methods for predicting charge states and understanding the underlying electrostatic interactions. The goal of this chapter is to inform users about applications and potential caveats of these methods as well as outline directions for future theoretical and computational research. © 2016 Elsevier Inc. All rights reserved.

Computational prediction of the pKas of small peptides through Conceptual DFT descriptors

NASA Astrophysics Data System (ADS)

Frau, Juan; Hernández-Haro, Noemí; Glossman-Mitnik, Daniel

2017-03-01

The experimental pKa of a group of simple amines have been plotted against several Conceptual DFT descriptors calculated by means of different density functionals, basis sets and solvation schemes. It was found that the best fits are those that relate the pKa of the amines with the global hardness η through the MN12SX density functional in connection with the Def2TZVP basis set and the SMD solvation model, using water as a solvent. The parameterized equation resulting from the linear regression analysis has then been used for the prediction of the pKa of small peptides of interest in the study of diabetes and Alzheimer disease. The accuracy of the results is relatively good, with a MAD of 0.36 units of pKa.

Ni-Al Protective Coating of Steel Electrodes in Dc Electrolysis for Hydrogen Production / Ni-Al Pārklājuma Ietekme Uz Tērauda Elektrodiem Līdzstrāvas Elektrolīzē Ūdeņraža Ražošanai

NASA Astrophysics Data System (ADS)

Aizpurietis, P.; Vanags, M.; Kleperis, J.; Bajars, G.

2013-04-01

Hydrogen can be a good alternative to fossil fuels under the conditions of world's crisis as an effective energy carrier derived from renewable resources. Among all the known methods of hydrogen production, water electrolysis gives the ecologically purest hydrogen, so it is of importance to maximize the efficiency of this process. The authors consider the influence of plasma sprayed Ni-Al protective coating of 316L steel anode-cathode electrodes in DC electrolysis. In a long-term (24 h) process the anode corrodes strongly, losing Cr and Ni ions which are transferred to the electrolyte, while only minor corrosion of the cathode occurs. At the same time, the composition of anode and cathode electrodes protected by Ni-Al coating changes only slightly during a prolonged electrolysis. As the voltammetry and Tafel plots evidence, the Ni-Al coating protects both the anode and cathode from the corrosion and reduces the potential of hydrogen evolution. The results obtained show that such a coating works best in the case of steel electrodes. Darbā pētīts, kā līdzstrāvas elektrolīzē tērauda 316L elektrodus (anods un katods) ietekmē ar plazmas izputināšanas metodi iegūts Ni-Al pārklājums. Tikko uznestam pārklājumam ir mikrostrukturēta virsma, kas kodināšanas laikā mainās, gan pēc reljefa, gan elementu sastāva. Veicot ilgstošu (24 stundas elektrolīzi), atrasts, ka tikai tērauda elektrods anoda lomā intensīvi korodē un zaudē hroma un niķeļa jonus, kas pāriet elektrolītā, turpretī katods mainās relatīvi maz. Pārklājums Ni-Al pēc uznešanas tiek kodināts karstā sārmā, kad tiek izšķīdināta daļa sastāvā esošo elementu (Al, Si, Cd), bet ilgstošas elektrolīzes laikā pārklājuma sastāvs mainās maz gan anodam, gan katodam. Elektrodu elektroķīmiskie raksturlielumi noteikti ar voltamperometrijas un Tāfeļa līkņu analīzes metodēm. Atrasts, ka Ni-Al pārklājums aizsargā gan anodu, gan katodu no korozijas un samazina ūdeņraža izdalīšanās potenciālu, lai gan ilgstošas elektrolīzes laikā katoda pārklājumā parādās plaisas. No iegūtajiem rezultātiem ieteikts reālai elektrolīzes šūnai par anodu un katodu izmantot tēraudu, kas pārklāts ar plazmas izputināšanas metodē iegūtu Ni-Al aizsargpārklājumu.

Triassic arc-derived detritus in the Triassic Karakaya accretionary complex was not derived from either the S Eurasian margin (Istanbul terrane) or the N Gondwana margin (Taurides)

NASA Astrophysics Data System (ADS)

Ustaömer, Timur; Ayda Ustaömer, Petek; Robertson, Alastair H. F.; Gerdes, Axel; Zulauf, Gernold

2014-05-01

We present new U-Pb zircon source age data for Upper Triassic sandstones of the Istanbul Terrane (S Eurasian margin) and also for Triassic sandstones of the Taurides (N Gondwana margin). The main aim is to detect and quantify the contribution of Triassic magmatism as detritus to either of these crustal blocks. This follows the recent discovery of a Triassic magmatic arc source for the Triassic sandstones of the Palaeotethyan Karakaya subduction-accretion complex (Ustaömer et al. 2013; this meeting). Carboniferous (Variscan) zircon grains also form a significant detrital population, plus several more minor populations. Six sandstone samples were studied, two from the İstanbul Terrane (Bakırlıkıran Formation of the Kocaeli Triassic Basin) and four from the Tauride Autochthon (latest Triassic Üzümdere Formation and Mid-Triassic Kasımlar Formations; Beyşehir region). Detrital zircon grains were dated by the laser ablation-inductively coupled plasma-mass spectrometer (LA-ICP-MS) U-Pb method at Goethe University, Frankfurt. Our results do not reveal Triassic detritus in the Üzümdere Formation. The U-Pb age of the analysed zircon grains ranges from 267 Ma to 3.2 Ga. A small fraction of Palaeozoic zircons are Permian (267 to 296 Ma), whereas the remainder are Early Palaeozoic. Ordovician grains (4%) form two age clusters, one at ca. 450 Ma and the other at ca. 474 Ma. Cambrian-aged grains dominate the zircon population, while the second largest population is Ediacaran (576 to 642 Ma). Smaller populations occur at 909-997 Ma, 827-839 Ma, 1.8-2.0 Ga and 2.4-2.6 Ga. The sandstones of the Kasımlar Formation have similar zircon age cluster to those of the somewhat younger Üzümdere Formation, ranging from 239 Ma to 2.9 Ga. A few grains gave Anisian ages. Cambrian zircon grains are less pronounced than in the Kasımlar Formation compared to the Üzümdere Formation. The detrital zircon record of Tauride sandstones, therefore, not indicates significant contribution of Triassic or Carboniferous (Variscan) arc sources, in marked contrast to those of the Triassic Karakaya subduction complex. In comparison, the ages of the analysed zircons in the Upper Triassic sandstones of the Istanbul Terrane range from 294 Ma to 3.1 Ga. Triassic zircons are again absent, while Variscan-aged zircons (294 to 339 Ma) dominate the zircon population. Additional zircon populations are dated at 554 to 655 Ma, 0.9 to 1.2 Ga, 1.5 Ga, 1.65 Ga, 2.0 to 2.15 and 2.5 to 2.8 Ga. The Precambrian zircon age spectra are compatible with derivation from an Avalonian/Amazonian/Baltic crustal provenance. In summary, there is no evidence in either the Triassic sandstones of the İstanbul Terrane or of the Taurides of the Triassic magmatic arc source that dominates the Triassic Karakaya subduction-accretion complex. Where then was the source of the Karakaya arc detritus? A likely option is that the Karakaya subduction-accretion complex is an exotic terrane that was detached from a source magmatic arc and displaced to its present location, probably prior the initial deposition of the Early Jurassic cover sediments. This study was supported by TUBITAK, Project No: 111R015

Res-E Support Policies in the Baltic States: Electricity Price Aspect (Part II)

NASA Astrophysics Data System (ADS)

Bobinaite, V.; Priedite, I.

2015-04-01

Increasing volumes of electricity derived from renewable energy sources (RES-E) affect the electricity market prices and the prices for final electricity consumers in the Baltic States. The results of a multivariate regression analysis show that in 2013 the RES-E contributed to decreasing the electricity market prices in the Baltic States. However, the final electricity consumers pay for the promotion of RES-E through the approved RES-E component which has a tendency to increase. It is estimated that in 2013 the net benefits from the wind electricity promotion were achieved in Lithuania and Latvia while the net cost - in Estonia. This suggests that the economic efficiency of the wind electricity support scheme based on the application of feed-in tariffs was higher than that based on the feed-in premium. Rakstā analizēta elektroenerģijas ražošanas no atjaunojamiem energoresursiem (AER-E) palielināšanas ietekme uz elektroenerģijas tirgus cenu un gala cenu elektroenerģijas lietotājiem Baltijas valstīs. Daudzfaktoru regresijas analīzes rezultāti atklāja, ka AER-E 2013. gadā varētu samazināt elektroenerģijas tirgus cenas Baltijas valstīs. Tomēr jāņem vērā, ka elektroenerģijas lietotāja gala cenā ir iekļauta AER-E atbalsta komponente, kurai ir raksturīgi palielināties. Aprēķināts, ka no vēja elektroenerģijas ražošanas Latvijā un Lietuvā tika iegūta tīrā peļņa, bet Igaunijā tikai nosedza pašizmaksu. Tas liecina, ka vēja elektroenerģijas atbalsta shēmai, kas balstīta uz obligātā iepirkuma atbalsta principu, ir augstāka ekonomiskā efektivitāte, nekā atbalsta shēmai, kas balstīta uz piemaksu par no AER saražoto elektroenerģiju obligātā iepirkuma ietvaros.

The impact of medical tourism on colorectal screening among Korean Americans: A community-based cross-sectional study.

PubMed

Ko, Linda K; Taylor, Victoria M; Yoon, Jihye; Copeland, Wade K; Hwang, Joo Ha; Lee, Eun Jeong; Inadomi, John

2016-12-01

Colorectal cancer (CRC) remains the most commonly diagnosed cancer among Korean Americans (KAs) in part due to low screening rates. Recent studies suggest that some KA patients engage in medical tourism and receive medical care in their home country. The impact of medical tourism on CRC screening is unknown. The purpose of this paper was to 1) investigate the frequency of medical tourism, 2) examine the association between medical tourism and CRC screening, and 3) characterize KA patients who engage in medical tourism. This is a community-based, cross-sectional study involving self-administered questionnaires conducted from August 2013 to October 2013. Data was collected on 193 KA patients, ages 50-75, residing in the Seattle metropolitan area. The outcome variable is up-to-date with CRC screening, defined as having had a stool test (Fecal Occult Blood Test or Fecal Immunochemical Test) within the past year or a colonoscopy within 10 years. Predictor variables are socio-demographics, health factors, acculturation, knowledge, financial concerns for medical care costs, and medical tourism. In multi-variate modeling, medical tourism was significantly related to being up-to-date with CRC screening. Participants who engaged in medical tourism had 8.91 (95% CI: 3.89-23.89) greater odds of being up-to-date with CRC screening compared to those who did not travel for healthcare. Factors associated with engaging in medical tourism were lack of insurance coverage (P = 0.008), higher levels of education (P = 0.003), not having a usual place of care (P = 0.002), older age at immigration (P = 0.009), shorter years-of-stay in the US (P = 0.003), and being less likely to speak English well (P = 0.03). This study identifies the impact of medical tourism on CRC screening and characteristics of KA patients who report engaging in medical tourism. Healthcare providers in the US should be aware of the customary nature of medical tourism among KAs and consider assessing medical tests done abroad when providing cancer care. Not applicable.

Thermogravimetric analysis of co-combustion between microalgae and textile dyeing sludge.

PubMed

Peng, Xiaowei; Ma, Xiaoqian; Xu, Zhibin

2015-03-01

The synergistic interaction and kinetics of microalgae, textile dyeing sludge and their blends were investigated under combustion condition by thermogravimetric analysis. The textile dyeing sludge was blended with microalgae in the range of 10-90wt.% to investigate their co-combustion behavior. Results showed that the synergistic interaction between microalgae and textile dyeing sludge improved the char catalytic effect and alkali metals melt-induced effect on the decomposition of textile dyeing sludge residue at high temperature of 530-800°C. As the heating rate increasing, the entire combustion process was delayed but the combustion intensity was enhanced. The lowest average activation energy was obtained when the percentage of microalgae was 60%, which was 227.1kJ/mol by OFW and 227.4kJ/mol by KAS, respectively. Copyright © 2015 Elsevier Ltd. All rights reserved.

Vibrational spectroscopic, structural and nonlinear optical activity studies on 6-aminonicotinamide: A DFT approach

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

Asath, R. Mohamed; Premkumar, S.; Mathavan, T.

2016-05-23

The conformational analysis was carried out for 6-aminonicotinamide (ANA) using potential energy surface scan method and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the related molecular properties were calculated. The ultraviolet-visible spectrum was simulated for both in the gas phase andmore » liquid phase (ethanol) and the π to π* electronic transition was predicted. The nonlinear optical (NLO) activity was studied by means of the first order hyperpolarizability value, which was 8.61 times greater than the urea and the natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the ANA molecule is a promising candidate for the NLO materials.« less

Vibrational spectroscopic, structural and nonlinear optical activity studies on 2-amino-3-chloro-5-trifluoromethyl pyridine: A DFT approach

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

Asath, R. Mohamed; Premkumar, S.; Mathavan, T.

2016-05-23

The conformational analysis was carried out for 2-amino-3-chloro-5-trifluoromethylpyridine using potential energy surface (PES) scan and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program package. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the calculation of ionization energy, electron affinity, global hardness, chemical potential, electrophilicity index and softness of the moleculemore » were carried out. The nonlinear optical (NLO) activity was studied and the first order hyperpolarizability value was computed, which was 3.48 times greater than the urea. The natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the ACTP molecule is a promising candidate for NLO materials.« less

Spectroscopic studies and quantum chemical investigations of (3,4-dimethoxybenzylidene) propanedinitrile

NASA Astrophysics Data System (ADS)

Gupta, Ujval; Kumar, Vinay; Singh, Vivek K.; Kant, Rajni; Khajuria, Yugal

2015-04-01

The Fourier Transform Infrared (FTIR), Ultra-Violet Visible (UV-Vis) spectroscopy and Thermogravimetric (TG) analysis of (3,4-dimethoxybenzylidene) propanedinitrile have been carried out and investigated using quantum chemical calculations. The molecular geometry, harmonic vibrational frequencies, Mulliken charges, natural atomic charges and thermodynamic properties in the ground state have been investigated by using Hartree Fock Theory (HF) and Density Functional Theory (DFT) using B3LYP functional with 6-311G(d,p) basis set. Both HF and DFT methods yield good agreement with the experimental data. Vibrational modes are assigned with the help of Vibrational Energy Distribution Analysis (VEDA) program. UV-Visible spectrum was recorded in the spectral range of 190-800 nm and the results are compared with the calculated values using TD-DFT approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results obtained from the studies of Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) are used to calculate molecular parameters like ionization potential, electron affinity, global hardness, electron chemical potential and global electrophilicity.

Vibrational spectroscopic, structural and nonlinear optical activity studies on 6-aminonicotinamide: A DFT approach

NASA Astrophysics Data System (ADS)

Asath, R. Mohamed; Premkumar, S.; Rekha, T. N.; Jawahar, A.; Mathavan, T.; Benial, A. Milton Franklin

2016-05-01

The conformational analysis was carried out for 6-aminonicotinamide (ANA) using potential energy surface scan method and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the related molecular properties were calculated. The ultraviolet-visible spectrum was simulated for both in the gas phase and liquid phase (ethanol) and the л to л* electronic transition was predicted. The nonlinear optical (NLO) activity was studied by means of the first order hyperpolarizability value, which was 8.61 times greater than the urea and the natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the ANA molecule is a promising candidate for the NLO materials.

Experimental and DFT studies on the vibrational spectra of 1H-indene-2-boronic acid

NASA Astrophysics Data System (ADS)

Alver, Özgur; Kaya, Mehmet Fatih

2014-11-01

Stable conformers and geometrical molecular structures of 1H-indene-2-boronic acid (I-2B(OH)2) were studied experimentally and theoretically using FT-IR and FT-Raman spectroscopic methods. FT-IR and FT-Raman spectra were recorded in the region of 4000-400 cm-1, and 3700-400 cm-1, respectively. The optimized geometric structures were searched by Becke-3-Lee-Yang-Parr (B3LYP) hybrid density functional theory method with 6-31++G(d,p) basis set. Vibrational wavenumbers of I-2B(OH)2 were calculated using B3LYP density functional methods including 6-31++G(d,p) basis set. Experimental and theoretical results show that density functional B3LYP method gives satisfactory results for predicting vibrational wavenumbers except OH stretching modes which is probably due to increasing unharmonicity in the high wave number region and possible intra and inter molecular interaction at OH edges. To support the assigned vibrational wavenumbers, the potential energy distribution (PED) values were also calculated using VEDA 4 (Vibrational Energy Distribution Analysis) program.

Molecular geometry and vibrational studies of 3,5-diamino-1,2,4-triazole using quantum chemical calculations and FT-IR and FT-Raman spectroscopies

NASA Astrophysics Data System (ADS)

Guennoun, L.; El jastimi, J.; Guédira, F.; Marakchi, K.; Kabbaj, O. K.; El Hajji, A.; Zaydoun, S.

2011-01-01

The 3,5-diamino-1,2,4-triazole (guanazole) was investigated by vibrational spectroscopy and quantum methods. The solid phase FT-IR and FT-Raman spectra were recorded in the region 4000-400 cm -1 and 3600-50 cm -1 respectively, and the band assignments were supported by deuteration effects. The results of energy calculations have shown that the most stable form is 1H-3,5-diamino-1,2,4-triazole under C 1 symmetry. For this form, the molecular structure, harmonic vibrational wave numbers, infrared intensities and Raman activities were calculated by the ab initio/HF and DFT/B3LYP methods using 6-31G* basis set. The calculated geometrical parameters of the guanazole molecule using B3LYP methodology are in good agreement with the previously reported X-ray data, and the scaled vibrational wave number values are in good agreement with the experimental data. The normal vibrations were characterized in terms of potential energy distribution (PEDs) using VEDA 4 program.

Spectroscopic and vibrational analysis of the methoxypsoralen system: A comparative experimental and theoretical study

NASA Astrophysics Data System (ADS)

Liu, Y.; Yuan, H.; Vo-Dinh, T.

2013-03-01

Raman spectra measurements and density functional theory (DFT) calculations were performed to investigate three psoralens: 5-amino-8-methoxypsoralen (5-A-8-MOP), 5-methoxypsoralen (5-MOP) and 8-methoxypsoralen (8-MOP) with the aim of differentiating these similar bioactive molecules. The Raman spectra were recorded in the region 300-3500 cm-1. All three psoralens were found to have similar Raman spectrum in the region 1500-1650 cm-1. 5-A-8-MOP can be easily differentiated from 5-MOP or 8-MOP based on the Raman spectrum. The Raman spectrum differences at 651 and 795 cm-1 can be used to identify 5-MOP from 8-MOP. The theoretically computed vibrational frequencies and relative peak intensities were compared with experimental data. DFT calculations using the B3LYP method and 6-311++G(d,p) basis set were found to yield results that are very comparable to experimental Raman spectra. Detailed vibrational assignments were performed with DFT calculations and the potential energy distribution (PED) obtained from the Vibrational Energy Distribution Analysis (VEDA) program.

DFT calculations on spectroscopic and structural properties of a NLO chromophore

NASA Astrophysics Data System (ADS)

Altürk, Sümeyye; Avci, Davut; Tamer, Ömer; Atalay, Yusuf

2016-03-01

The molecular geometry optimization, vibrational frequencies and gauge including atomic orbital (GIAO) 1H and 13C NMR chemical shift values of 2-(1'-(4'''-Methoxyphenyl)-5'-(thien-2″-yl)pyrrol-2'-yl)-1,3-benzothiazole as potential nonlinear optical (NLO) material were calculated using density functional theory (DFT) HSEh1PBE method with 6-311G(d,p) basis set. The best of our knowledge, this study have not been reported to date. Additionally, a detailed vibrational study was performed on the basis of potential energy distribution (PED) using VEDA program. It is noteworthy that NMR chemical shifts are quite useful for understanding the relationship between the molecular structure and electronic properties of molecules. The computed IR and NMR spectra were used to determine the types of the experimental bands observed. Predicted values of structural and spectroscopic parameters of the chromophore were compared with each other so as to display the effects of the different substituents on the spectroscopic and structural properties. Obtained data showed that there is an agreement between the predicted and experimental data.

Vibrational spectroscopic, structural and nonlinear optical activity studies on 2-amino-3-chloro-5-trifluoromethyl pyridine: A DFT approach

NASA Astrophysics Data System (ADS)

Asath, R. Mohamed; Premkumar, S.; Rekha, T. N.; Jawahar, A.; Mathavan, T.; Benial, A. Milton Franklin

2016-05-01

The conformational analysis was carried out for 2-amino-3-chloro-5-trifluoromethylpyridine using potential energy surface (PES) scan and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program package. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the calculation of ionization energy, electron affinity, global hardness, chemical potential, electrophilicity index and softness of the molecule were carried out. The nonlinear optical (NLO) activity was studied and the first order hyperpolarizability value was computed, which was 3.48 times greater than the urea. The natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the ACTP molecule is a promising candidate for NLO materials.

Synthesis, spectroscopic and structural characterization of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine with theoretical calculations using density functional theory.

PubMed

Inkaya, Ersin; Dinçer, Muharrem; Sahan, Emine; Yıldırım, Ismail

2013-10-01

In this paper, we will report a combined experimental and theoretical investigation of the molecular structure and spectroscopic parameters (FT-IR, (1)H NMR, (13)C NMR) of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine. The compound crystallizes in the triclinic space group P-1 with Z=2. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G(d,p) and 6-311++G(d,p) basis sets in ground state and compared with the experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential (ESP). Also, non-linear optical properties of the title compound were performed at B3LYP/6-311++G(d,p) level. The theoretical results showed an excellent agreement with the experimental values. Copyright © 2013 Elsevier B.V. All rights reserved.

Vibrational frequency analysis, FT-IR, DFT and M06-2X studies on tert-Butyl N-(thiophen-2yl)carbamate

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Singer, L. M.; Findlater, M.; Doğan, Hatice; Çırak, Ç.

2014-07-01

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized tert-Butyl N-(thiophen-2yl)carbamate have been investigated. The experimental FT-IR (4000-400 cm-1) spectrum of the molecule in the solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with the 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The vibrational frequencies have been assigned using potential energy distribution (PED) analysis by using VEDA 4 software. The computational optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with related literature results. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and are depicted.

Chapter 1: Recent Advances in Solar Physics

NASA Astrophysics Data System (ADS)

Dwivedi, B. N.

2008-10-01

For millennia, the Sun (and the universe) has been viewed in the visual light. As the bestower of light and life, the ancients made God out of the Sun. With the Babylonians, or with the multiple origins with the Chinese, Egyptians and Indians, quoting the Rig Veda:"All that exists was born from Sūrya, the God of gods.", we have come a long way to understanding the Sun. In the early seventeenth century, however, Galileo showed that the Sun was not an immaculate object. Thus began our scientific interests in our nearest stellar neighbour, the Sun (cf., Figure 1.1.), with its sunspots and the related solar activity. The observations of the Sun and their interpretations are of universal importance for at least two reasons: First, the Sun is the source of energy for the entire planetary system and all aspects of our life have direct impact on what happens on the Sun; and second, the Sun's proximity makes it unique among the billions of stars in the sky of which we can resolve its surface features and study physical processes at work...

Synthesis, spectroscopic and structural characterization of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine with theoretical calculations using density functional theory

NASA Astrophysics Data System (ADS)

İnkaya, Ersin; Dinçer, Muharrem; Şahan, Emine; Yıldırım, İsmail

2013-10-01

In this paper, we will report a combined experimental and theoretical investigation of the molecular structure and spectroscopic parameters (FT-IR, 1H NMR, 13C NMR) of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine. The compound crystallizes in the triclinic space group P-1 with Z = 2. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G(d,p) and 6-311++G(d,p) basis sets in ground state and compared with the experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential (ESP). Also, non-linear optical properties of the title compound were performed at B3LYP/6-311++G(d,p) level. The theoretical results showed an excellent agreement with the experimental values.

Conformational, vibrational spectroscopic and nonlinear optical activity studies on N,N-Di-Boc-2-amino pyridine : A DFT approach

NASA Astrophysics Data System (ADS)

Asath, R. Mohamed; Premkumar, R.; Mathavan, T.; Benial, A. Milton Franklin

2017-05-01

The conformational analysis was carried out for N,N-Di-Boc-2-amino pyridine using potential energy surface (PES) scan and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry using DFT/B3LYP cc-pVTZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program package. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the calculation of ionization energy, electron affinity, global hardness, chemical potential, electrophilicity index and softness of the molecule were carried out. The nonlinear optical (NLO) activity was examined and the first order hyperpolarizability value was computed, which was 2.27 times greater than the urea. The natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the DBAP molecule is a promising candidate for NLO materials.

Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV-Visible), NLO, NBO, HOMO-LUMO, Fukui function and molecular docking study of (E)-1-(5-bromo-2-hydroxybenzylidene)semicarbazide

NASA Astrophysics Data System (ADS)

Raja, M.; Raj Muhamed, R.; Muthu, S.; Suresh, M.

2017-08-01

The title compound, (E)-1-(5-bromo-2-hydroxybenzylidene)semicarbazide (15BHS) was synthesized and characterized by FT-IR, FT-Raman, UV, 1HNMR and 13CNMR spectral analysis. The optimized molecular geometry, the vibrational wavenumbers, the infrared intensities and the Raman scattering activities were calculated by using density functional theory(DFT) B3LYP method with 6-311++G(d,p) basis set. The detailed interpretation of the vibrational spectra has been carried out by VEDA program. The calculated HOMO and LUMO energies show that charge transfer within the molecule. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital analysis (NBO). The first order hyperpolarizability, Molecular electrostatic potential (MEP) and Fukui functions were also performed. To study the biological activity of the investigation molecule, molecular docking was done to identify the hydrogen bond lengths and binding energy with different antifungal proteins. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the 15BHS at different temperatures have been calculated.

Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations

NASA Astrophysics Data System (ADS)

Suhasini, M.; Sailatha, E.; Gunasekaran, S.; Ramkumaar, G. R.

2015-04-01

A systematic vibrational spectroscopic assignment and analysis of Carbamazepine has been carried out by using FT-IR, FT-Raman and UV spectral data. The vibrational analysis were aided by electronic structure calculations - ab initio (RHF) and hybrid density functional methods (B3LYP) performed with standard basis set 6-31G(d,p). Molecular equilibrium geometries, electronic energies, natural bond order analysis, harmonic vibrational frequencies and IR intensities have been computed. A detailed interpretation of the vibrational spectra of the molecule has been made on the basis of the calculated Potential Energy Distribution (PED) by VEDA program. UV-visible spectrum of the compound was also recorded and the electronic properties, such as HOMO and LUMO energies and λmax were determined by HF/6-311++G(d,p) Time-Dependent method. The thermodynamic functions of the title molecule were also performed using the RHF and DFT methods. The restricted Hartree-Fock and density functional theory-based nuclear magnetic resonance (NMR) calculation procedure was also performed, and it was used for assigning the 13C and 1H NMR chemical shifts of Carbamazepine.

FT-Raman, FT-IR and UV-visible spectral investigations and ab initio computations of anti-epileptic drug: Vigabatrin

NASA Astrophysics Data System (ADS)

Edwin, Bismi; Joe, I. Hubert

2013-10-01

Vibrational analysis of anti-epileptic drug vigabatrin, a structural GABA analog was carried out using NIR FT-Raman and FTIR spectroscopic techniques. The equilibrium geometry, various bonding features and harmonic vibrational wavenumbers were studied using density functional theory method. The detailed interpretation of the vibrational spectra has been carried out with the aid of VEDA.4 program. Vibrational spectra, natural bond orbital analysis and optimized molecular structure show clear evidence for the effect of electron charge transfer on the activity of the molecule. Predicted electronic absorption spectrum from TD-DFT calculation has been compared with the UV-vis spectrum. The Mulliken population analysis on atomic charges and the HOMO-LUMO energy were also calculated. Good consistency is found between the calculated results and experimental data for the electronic absorption as well as IR and Raman spectra. The blue-shifting of the Csbnd C stretching wavenumber reveals that the vinyl group is actively involved in the conjugation path. The NBO analysis confirms the occurrence of intramolecular hyperconjugative interactions resulting in ICT causing stabilization of the system.

Conference on Real-Time Computer Applications in Nuclear, Particle and Plasma Physics, 6th, Williamsburg, VA, May 15-19, 1989, Proceedings

NASA Technical Reports Server (NTRS)

Pordes, Ruth (Editor)

1989-01-01

Papers on real-time computer applications in nuclear, particle, and plasma physics are presented, covering topics such as expert systems tactics in testing FASTBUS segment interconnect modules, trigger control in a high energy physcis experiment, the FASTBUS read-out system for the Aleph time projection chamber, a multiprocessor data acquisition systems, DAQ software architecture for Aleph, a VME multiprocessor system for plasma control at the JT-60 upgrade, and a multiasking, multisinked, multiprocessor data acquisition front end. Other topics include real-time data reduction using a microVAX processor, a transputer based coprocessor for VEDAS, simulation of a macropipelined multi-CPU event processor for use in FASTBUS, a distributed VME control system for the LISA superconducting Linac, a distributed system for laboratory process automation, and a distributed system for laboratory process automation. Additional topics include a structure macro assembler for the event handler, a data acquisition and control system for Thomson scattering on ATF, remote procedure execution software for distributed systems, and a PC-based graphic display real-time particle beam uniformity.

Nonplanar property study of antifungal agent tolnaftate-spectroscopic approach

NASA Astrophysics Data System (ADS)

Arul Dhas, D.; Hubert Joe, I.; Roy, S. D. D.; Balachandran, S.

2011-09-01

Vibrational analysis of the thionocarbamate fungicide tolnaftate which is antidermatophytic, antitrichophytic and antimycotic agent, primarily inhibits the ergosterol biosynthesis in the fungus, was carried out using NIR FT-Raman and FTIR spectroscopic techniques. The equilibrium geometry, various bonding features, harmonic vibrational wavenumbers and torsional potential energy surface (PES) scan studies have been computed using density functional theory method. The detailed interpretation of the vibrational spectra has been carried out with the aid of VEDA.4 program. Vibrational spectra, natural bonding orbital (NBO) analysis and optimized molecular structure show the clear evidence for electronic interaction of thionocarbamate group with aromatic ring. Predicted electronic absorption spectrum from TD-DFT calculation has been compared with the UV-vis spectrum. The Mulliken population analysis on atomic charges and the HOMO-LUMO energy were also calculated. Vibrational analysis reveals that the simultaneous IR and Raman activation of the C-C stretching mode in the phenyl and naphthalene ring provide evidence for the charge transfer interaction between the donor and acceptor groups and is responsible for its bioactivity as a fungicide.

Vibrational spectrum and assignments of 2-(4-methoxyphenyl)-1 H-benzo[ d]imidazole by ab initio Hartree-Fock and density functional methods

NASA Astrophysics Data System (ADS)

Arslan, Hakan; Algül, Öztekin

2008-06-01

The room temperature attenuated total reflection Fourier transform infrared spectrum of the 2-(4-methoxyphenyl)-1 H-benzo[ d]imidazole has been recorded with diamond/ZnSe prism. The conformational behaviour, structural stability of optimized geometry, frequency and intensity of the vibrational bands of the title compound were investigated by utilizing ab initio calculations with 6-311G** basis set at HF, B3LYP, BLYP, B3PW91 and mPW1PW91 levels. The harmonic vibrational frequencies were calculated and scaled values have been compared with experimental IR spectrum. The observed and the calculated frequencies are found to be in good agreement. The theoretical vibrational spectra of the title compound were interpreted by means of potential energy distributions using VEDA 4 program. Furthermore, the optimal uniform scaling factors calculated for the title compound are 0.9120, 0.9596, 0.9660, 0.9699, and 0.9993 for HF, mPW1PW91, B3PW91, B3LYP and BLYP methods, respectively.

The new 3-(tert-butyl)-1-(2-nitrophenyl)-1H-pyrazol-5-amine: Experimental and computational studies

NASA Astrophysics Data System (ADS)

Cuenú, Fernando; Muñoz-Patiño, Natalia; Torres, John Eduard; Abonia, Rodrigo; Toscano, Rubén A.; Cobo, J.

2017-11-01

The molecular and supramolecular structure of the title compound, 3-(tertbutyl)-1-(2-nitrophenyl)-1H-pyrazol-5-amine (2NPz) from the single crystal X-ray diffraction (SC-XRD) and spectroscopic data analysis is reported. The computational analysis of the structure, geometry optimization, vibrational frequencies, nuclear magnetic resonance and UV-Vis is also described and compared with experimental data. Satisfactory theoretical aspects were made for the molecule using density functional theory (DFT), with B3LYP and B3PW91 functionals, and Hartree-Fock (HF), with 6-311++G(d,p) basis set, using GAUSSIAN 09 program package without any constraint on the geometry. With VEDA 4 software, vibrational frequencies were assigned in terms of the potential energy distribution while, with the GaussSum software, the percentage contribution of the frontier orbitals at each transition of the electronic absorption spectrum was established. The obtained results indicated that optimized geometry could well reflect the molecular structural parameters from SC-XRD. Theoretical data obtained for the vibrational analysis and NMR spectra are consistent with experimental data.

Thermal Stability and Kinetic Study of Fluvoxamine Stability in Binary Samples with Lactose.

PubMed

Ghaderi, Faranak; Nemati, Mahboob; Siahi-Shadbad, Mohammad Reza; Valizadeh, Hadi; Monajjemzadeh, Farnaz

2017-04-01

Purpose: In the present study the incompatibility of FLM (fluvoxamine) with lactose in solid state mixtures was investigated. The compatibility was evaluated using different physicochemical methods such as differential scanning calorimetry (DSC), Fourier-transform infrared (FTIR) spectroscopy and mass spectrometry. Methods: Non-Isothermally stressed physical mixtures were used to calculate the solid-state kinetic parameters. Different thermal models such as Friedman, Flynn-Wall-Ozawa (FWO) and Kissinger-Akahira-Sunose (KAS) were used for the characterization of the drug-excipient interaction. Results: Overall, the incompatibility of FLM with lactose as a reducing carbohydrate was successfully evaluated and the activation energy of this interaction was calculated. Conclusion: In this research the lactose and FLM Maillard interaction was proved using physicochemical techniques including DSC and FTIR. It was shown that DSC- based kinetic analysis provides fast and versatile kinetic comparison of Arrhenius activation energies for different pharmaceutical samples.

Quantitative structure activity relationships from optimised ab initio bond lengths: steroid binding affinity and antibacterial activity of nitrofuran derivatives

NASA Astrophysics Data System (ADS)

Smith, P. J.; Popelier, P. L. A.

2004-02-01

The present day abundance of cheap computing power enables the use of quantum chemical ab initio data in Quantitative Structure-Activity Relationships (QSARs). Optimised bond lengths are a new such class of descriptors, which we have successfully used previously in representing electronic effects in medicinal and ecological QSARs (enzyme inhibitory activity, hydrolysis rate constants and pKas). Here we use AM1 and HF/3-21G* bond lengths in conjunction with Partial Least Squares (PLS) and a Genetic Algorithm (GA) to predict the Corticosteroid-Binding Globulin (CBG) binding activity of the classic steroid data set, and the antibacterial activity of nitrofuran derivatives. The current procedure, which does not require molecular alignment, produces good r2 and q2 values. Moreover, it highlights regions in the common steroid skeleton deemed relevant to the active regions of the steroids and nitrofuran derivatives.

Pyrolytic and Kinetic Characteristics of the Thermal Decomposition of Perilla frutescens Polysaccharide

PubMed Central

Zhou, Quancheng; Sheng, Guihua

2012-01-01

The thermal decomposition of Perilla frutescens polysaccharide was examined by thermogravimetry, differential thermogravimetry, and differential thermal analysis. The results showed that the mass loss of the substance proceeded in three steps. The first stage can be attributed to the expulsion of the water from ambient temperature to 182°C. The second stage corresponded to devolatilization from 182°C to 439°C. The residue slowly degraded in the third stage. The weight loss in air is faster than that in nitrogen, because the oxygen in air accelerated the pyrolytic reaction speed reaction. The heating rate significantly affected the pyrolysis of the sample. Similar activation energies of the degradation process (210–211 kJ mol−1) were obtained by the FWO, KAS, and Popescu techniques. According to Popescu mechanism functions, the possible kinetic model was estimated to be Avrami–Erofeev 20 g(α) = [−ln(1–α)]4. PMID:23300715

Thermal Stability and Kinetic Study of Fluvoxamine Stability in Binary Samples with Lactose

PubMed Central

Ghaderi, Faranak; Nemati, Mahboob; Siahi-Shadbad, Mohammad Reza; Valizadeh, Hadi; Monajjemzadeh, Farnaz

2017-01-01

Purpose: In the present study the incompatibility of FLM (fluvoxamine) with lactose in solid state mixtures was investigated. The compatibility was evaluated using different physicochemical methods such as differential scanning calorimetry (DSC), Fourier-transform infrared (FTIR) spectroscopy and mass spectrometry. Methods: Non-Isothermally stressed physical mixtures were used to calculate the solid–state kinetic parameters. Different thermal models such as Friedman, Flynn–Wall–Ozawa (FWO) and Kissinger–Akahira–Sunose (KAS) were used for the characterization of the drug-excipient interaction. Results: Overall, the incompatibility of FLM with lactose as a reducing carbohydrate was successfully evaluated and the activation energy of this interaction was calculated. Conclusion: In this research the lactose and FLM Maillard interaction was proved using physicochemical techniques including DSC and FTIR. It was shown that DSC- based kinetic analysis provides fast and versatile kinetic comparison of Arrhenius activation energies for different pharmaceutical samples. PMID:28507936

Studies of the chemical basis of the origin of protein synthesis Initiation and direction of peptide growth

NASA Technical Reports Server (NTRS)

Mullins, D. W., Jr.; Lacey, J. C., Jr.

1980-01-01

The data presented in this paper show that the ease of nonenzymatic activation of carboxylic acids by ATP at pH 5 varies directly with the pKa of the carboxyl group, and is consistent with the idea that it is the protonated form of the carboxyl group which participates in the activation reaction. Consequently, since most N-blocked amino acids have higher pKas than do their unblocked forms, they are activated more readily, and it has been demonstrated that this principle applies to peptides as well, which are activated more rapidly than single amino acids. It is proposed that this fact may be partly responsible for the origin of two important features still observed in contemporary protein synthesis: (1) initiation in prokaryotes is accomplished with an N-blocked amino acid, and (2) elongation in all living systems occurs at the carboxyl end of the growing peptide.

A promising approach for treatment of tumor-induced bone diseases: utilizing bisphosphonate derivatives of nucleoside antimetabolites.

PubMed

Reinholz, Monica M; Zinnen, Shawn P; Dueck, Amylou C; Dingli, David; Reinholz, Gregory G; Jonart, Leslie A; Kitzmann, Kathleen A; Bruzek, Amy K; Negron, Vivian; Abdalla, Abdalla K; Arendt, Bonnie K; Croatt, Anthony J; Sanchez-Perez, Luis; Sebesta, David P; Lönnberg, Harri; Yoneda, Toshiyuki; Nath, Karl A; Jelinek, Diane F; Russell, Stephen J; Ingle, James N; Spelsberg, Thomas C; Dixon, Henry B F Hal; Karpeisky, Alexander; Lingle, Wilma L

2010-07-01

Despite palliative treatments, tumor-induced bone disease (TIBD) remains highly debilitating for many cancer patients and progression typically results in death within two years. Therefore, more effective therapies with enhanced anti-resorptive and cytotoxic characteristics are needed. We developed bisphosphonate-chemotherapeutic conjugates designed to bind bone and hydrolyze, releasing both compounds, thereby targeting both osteoclasts and tumor cells. This study examined the effects of our lead compound, MBC-11 (the anhydride formed between arabinocytidine (AraC)-5'-phosphate and etidronate), on bone tumor burden, bone volume, femur bone mineral density (BMD), and overall survival using two distinct mouse models of TIBD, the 4T1/luc breast cancer and the KAS-6/1-MIP1alpha multiple myeloma models. In mice orthotopically inoculated with 4T1/luc mouse mammary cells, MBC-11 (0.04 microg/day; s.c.) reduced the incidence of bone metastases to 40% (4/10), compared to 90% (9/10; p=0.057) and 100% (5/5; p=0.04) of PBS- or similarly-dosed, zoledronate-treated mice, respectively. MBC-11 also significantly decreased bone tumor burden compared to PBS- or zoledronate-treated mice (p=0.021, p=0.017, respectively). MBC-11 and zoledronate (0.04 microg/day) significantly increased bone volume by two- and four-fold, respectively, compared to PBS-treated mice (p=0.005, p<0.001, respectively). In mice systemically injected with human multiple myeloma KAS-6/1-MIP1alpha cells, 0.04 and 4.0 microg/day MBC-11 improved femur BMD by 13% and 16%, respectively, compared to PBS (p=0.025, p=0.017, respectively) at 10 weeks post-tumor cell injection and increased mean survival to 95 days compared to 77 days in mice treated with PBS (p=0.047). Similar doses of zoledronate also improved femur BMD (p< or =0.01 vs PBS) and increased mean survival to 86 days, but this was not significantly different than in PBS-treated mice (p=0.53). These results demonstrate that MBC-11 decreases bone tumor burden, maintains bone structure, and may increase overall survival, warranting further investigation as a treatment for TIBD. 2010 Elsevier Inc. All rights reserved.

[Twins in myth (author's transl)].

PubMed

de Rachewiltz, B; Parisi, P; Castellani, V

1976-01-01

Twins have an important place in mythology and a sacred character appears to be attached to them since the most ancient times. In ancient Egypt, the royal placenta was worshipped, being considered as the Pharao's twin (a conception that is still alive among certain African populations), and actually everyone was considered to possess a spiritual twin, the Ka or astral body, through whom it was supposed to be possible to operate with magic rituals and hit enemies. Twin gods were worshipped by Babylonians and Assyrians (who even introduced them among astronomic constellations), and may be also found in the Persian and Veda religions. In the classic, Greco-Roman world, the examples of twin gods and heroes are innumerable: from the twin sons of Zeus, the Dioscuri, to the opposite-sexed twin gods Apollo and Diana, to Rome's founders, Romulus and Remus, etc. Since the most ancient times, a magic conception is connected to the twins, either in a positive or a negative sense, but often with some kind of a "fatidic" aspect. Such a two-faced approach to the phenomenon of twinning, that variously characterizes near-east, protomediterranean, classic, and other ancient civilizations, may still be found in contemporary primitive societies.

Brain Enhancing Ingredients from Āyurvedic Medicine: Quintessential Example of Bacopa monniera, a Narrative Review

PubMed Central

Singh, Hemant K.

2013-01-01

Āyurveda, the science (ved) of life (ayu), owing its origin to Veda, the oldest recorded wisdom of human civilization written in 3500 BCE, contains extensive knowledge of various diseases and their therapeutic approaches. It essentially relied on nature and the immune system of an individual, and therapeutic interventions were introduced only to augment the immune system. Āyurveda had eight specialties, including psycho-neuroscience (a combination of psychology, clinical psychology and psychiatry) and a unique promotive therapy encompassing nutrition, rejuvenation and geriatrics. The symptoms of various brain disorders, including memory disorder, were well defined. The goal of Āyurveda was to help an individual to achieve his cherished goal of leading a healthy life of 100 years. To achieve this, great emphasis was laid on nutrition, diet and a good conduct by the two great exponents of Āyurveda viz. Carak and Suśruta. By following these regimens, an individual could lead a less stressful life free from emotional disturbances. Both Carak and Suśruta had believed that these in combination with rasayana (rejuvenating) plants could enable an individual to lead a healthy life of 100 years. PMID:23389306

Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations.

PubMed

Suhasini, M; Sailatha, E; Gunasekaran, S; Ramkumaar, G R

2015-04-15

A systematic vibrational spectroscopic assignment and analysis of Carbamazepine has been carried out by using FT-IR, FT-Raman and UV spectral data. The vibrational analysis were aided by electronic structure calculations - ab initio (RHF) and hybrid density functional methods (B3LYP) performed with standard basis set 6-31G(d,p). Molecular equilibrium geometries, electronic energies, natural bond order analysis, harmonic vibrational frequencies and IR intensities have been computed. A detailed interpretation of the vibrational spectra of the molecule has been made on the basis of the calculated Potential Energy Distribution (PED) by VEDA program. UV-visible spectrum of the compound was also recorded and the electronic properties, such as HOMO and LUMO energies and λmax were determined by HF/6-311++G(d,p) Time-Dependent method. The thermodynamic functions of the title molecule were also performed using the RHF and DFT methods. The restricted Hartree-Fock and density functional theory-based nuclear magnetic resonance (NMR) calculation procedure was also performed, and it was used for assigning the (13)C and (1)H NMR chemical shifts of Carbamazepine. Copyright © 2015 Elsevier B.V. All rights reserved.

DFT simulations and vibrational spectra of 2-amino-2-methyl-1,3-propanediol

NASA Astrophysics Data System (ADS)

Renuga Devi, T. S.; Sharmi kumar, J.; Ramkumaar, G. R.

2014-12-01

The FTIR and FT-Raman spectra of 2-amino-2-methyl-1,3-propanediol were recorded in the regions 4000-400 cm-1 and 4000-50 cm-1 respectively. The structural and spectroscopic data of the molecule in the ground state were calculated using Hartee-Fock and density functional method (B3LYP) with the augmented-correlation consistent-polarized valence double zeta (aug-cc-pVDZ) basis set. The most stable conformer was optimized and the structural and vibrational parameters were determined based on this. The complete assignments were performed on the basis of the Potential Energy Distribution (PED) of the vibrational modes, calculated using Vibrational Energy Distribution Analysis (VEDA) 4 program. With the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. Thermodynamic properties and Mulliken charges were calculated using both Hartee-Fock and density functional method using the aug-cc-pVDZ basis set and compared. The calculated HOMO-LUMO energy gap revealed that charge transfer occurs within the molecule. 1H and 13C NMR chemical shifts of the molecule were calculated using Gauge-Independent Atomic Orbital (GIAO) method and were compared with experimental results.

Vibrational frequency analysis, FT-IR, DFT and M06-2X studies on tert-Butyl N-(thiophen-2yl)carbamate.

PubMed

Sert, Yusuf; Singer, L M; Findlater, M; Doğan, Hatice; Çırak, Ç

2014-07-15

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized tert-Butyl N-(thiophen-2yl)carbamate have been investigated. The experimental FT-IR (4000-400 cm(-1)) spectrum of the molecule in the solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with the 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The vibrational frequencies have been assigned using potential energy distribution (PED) analysis by using VEDA 4 software. The computational optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with related literature results. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and are depicted. Copyright © 2014 Elsevier B.V. All rights reserved.

Brain enhancing ingredients from Āyurvedic medicine: quintessential example of Bacopa monniera, a narrative review.

PubMed

Singh, Hemant K

2013-02-06

Āyurveda, the science (ved) of life (ayu), owing its origin to Veda, the oldest recorded wisdom of human civilization written in 3500 BCE, contains extensive knowledge of various diseases and their therapeutic approaches. It essentially relied on nature and the immune system of an individual, and therapeutic interventions were introduced only to augment the immune system. Āyurveda had eight specialties, including psycho-neuroscience (a combination of psychology, clinical psychology and psychiatry) and a unique promotive therapy encompassing nutrition, rejuvenation and geriatrics. The symptoms of various brain disorders, including memory disorder, were well defined. The goal of Āyurveda was to help an individual to achieve his cherished goal of leading a healthy life of 100 years. To achieve this, great emphasis was laid on nutrition, diet and a good conduct by the two great exponents of Āyurveda viz. Carak and Suśruta. By following these regimens, an individual could lead a less stressful life free from emotional disturbances. Both Carak and Suśruta had believed that these in combination with rasayana (rejuvenating) plants could enable an individual to lead a healthy life of 100 years.

FT-Raman, FT-IR and UV-visible spectral investigations and ab initio computations of anti-epileptic drug: vigabatrin.

PubMed

Edwin, Bismi; Joe, I Hubert

2013-10-01

Vibrational analysis of anti-epileptic drug vigabatrin, a structural GABA analog was carried out using NIR FT-Raman and FTIR spectroscopic techniques. The equilibrium geometry, various bonding features and harmonic vibrational wavenumbers were studied using density functional theory method. The detailed interpretation of the vibrational spectra has been carried out with the aid of VEDA.4 program. Vibrational spectra, natural bond orbital analysis and optimized molecular structure show clear evidence for the effect of electron charge transfer on the activity of the molecule. Predicted electronic absorption spectrum from TD-DFT calculation has been compared with the UV-vis spectrum. The Mulliken population analysis on atomic charges and the HOMO-LUMO energy were also calculated. Good consistency is found between the calculated results and experimental data for the electronic absorption as well as IR and Raman spectra. The blue-shifting of the C-C stretching wavenumber reveals that the vinyl group is actively involved in the conjugation path. The NBO analysis confirms the occurrence of intramolecular hyperconjugative interactions resulting in ICT causing stabilization of the system. Copyright © 2013 Elsevier B.V. All rights reserved.

Molecular structure, vibrational analysis (IR and Raman) and quantum chemical investigations of 1-aminoisoquinoline

NASA Astrophysics Data System (ADS)

Sivaprakash, S.; Prakash, S.; Mohan, S.; Jose, Sujin P.

2017-12-01

Quantum chemical calculations of energy and geometrical parameters of 1-aminoisoquinoline [1-AIQ] were carried out by using DFT/B3LYP method using 6-311G (d,p), 6-311G++(d,p) and cc-pVTZ basis sets. The vibrational wavenumbers were computed for the energetically most stable, optimized geometry. The vibrational assignments were performed on the basis of potential energy distribution (PED) using VEDA program. The NBO analysis was done to investigate the intra molecular charge transfer of the molecule. The frontier molecular orbital (FMO) analysis was carried out and the chemical reactivity descriptors of the molecule were studied. The Mulliken charge analysis, molecular electrostatic potential (MEP), HOMO-LUMO energy gap and the related properties were also investigated at B3LYP level. The absorption spectrum of the molecule was studied from UV-Visible analysis by using time-dependent density functional theory (TD-DFT). Fourier Transform Infrared spectrum (FT-IR) and Raman spectrum of 1-AIQ compound were analyzed and recorded in the range 4000-400 cm-1 and 3500-100 cm-1 respectively. The experimentally determined wavenumbers were compared with those calculated theoretically and they complement each other.

Spectroscopic studies and quantum chemical investigations of (3,4-dimethoxybenzylidene) propanedinitrile.

PubMed

Gupta, Ujval; Kumar, Vinay; Singh, Vivek K; Kant, Rajni; Khajuria, Yugal

2015-04-05

The Fourier Transform Infrared (FTIR), Ultra-Violet Visible (UV-Vis) spectroscopy and Thermogravimetric (TG) analysis of (3,4-dimethoxybenzylidene) propanedinitrile have been carried out and investigated using quantum chemical calculations. The molecular geometry, harmonic vibrational frequencies, Mulliken charges, natural atomic charges and thermodynamic properties in the ground state have been investigated by using Hartree Fock Theory (HF) and Density Functional Theory (DFT) using B3LYP functional with 6-311G(d,p) basis set. Both HF and DFT methods yield good agreement with the experimental data. Vibrational modes are assigned with the help of Vibrational Energy Distribution Analysis (VEDA) program. UV-Visible spectrum was recorded in the spectral range of 190-800nm and the results are compared with the calculated values using TD-DFT approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results obtained from the studies of Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) are used to calculate molecular parameters like ionization potential, electron affinity, global hardness, electron chemical potential and global electrophilicity. Copyright © 2014 Elsevier B.V. All rights reserved.

FT-IR and Raman vibrational analysis, B3LYP and M06-2X simulations of 4-bromomethyl-6-tert-butyl-2H-chromen-2-one

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Puttaraju, K. B.; Keskinoğlu, Sema; Shivashankar, K.; Ucun, Fatih

2015-01-01

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized bacteriostatic and anti-tumor molecule namely, 4-bromomethyl-6-tert-butyl-2H-chromen-2-one have been investigated. The experimental FT-IR (4000-400 cm-1) and Raman spectra (4000-100 cm-1) of the compound in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: highly parametrized, empirical exchange correlation function) with 6-311++G(d, p) basis set by Gaussian 03 software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations.

Experimental FT-IR, Laser-Raman and DFT spectroscopic analysis of 2,3,4,5,6-Pentafluoro-trans-cinnamic acid

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Doğan, Hatice; Navarrete, Angélica; Somanathan, Ratnasamy; Aguirre, Gerardo; Çırak, Çağrı

2014-07-01

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized 2,3,4,5,6-Pentafluoro-trans-cinnamic acid have been investigated. The experimental FT-IR (4000-400 cm-1) and Laser-Raman spectra (4000-100 cm-1) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parameterized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with the results in the literature. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and depicted.

Structural investigation of a self-assembled monolayer material 5-[(3-methylphenyl) (phenyl) amino] isophthalic acid for organic light-emitting devices.

PubMed

Saş, E Babur; Kurt, M; Can, M; Okur, S; İçli, S; Demiç, S

2014-12-10

The molecular structure and vibrations of 5-[(3-methylphenyl) (phenyl) amino] isophthalic acid (MePIFA) were investigated by infrared and Raman spectroscopies, UV-Vis, (1)H and (13)C NMR spectroscopic techniques and NBO analysis. FT-IR, FT-Raman and dispersive Raman spectra were recorded in the solid phase. (1)H and (13)C NMR spectra and UV-Vis spectrum were recorded in DMSO solution. HOMO-LUMO analysis and molecular electrostatic potential (MEP) analysis were performed. The theoretical calculations for the molecular structure and spectroscopies were performed with DFT (B3LYP) and 6-311G(d,p) basis set calculations using the Gaussian 09 program. After the geometry of the molecule was optimized, vibration wavenumbers and fundamental vibration wavenumbers were assigned on the basis of the potential energy distribution (PED) of the vibrational modes calculated with VEDA 4 program. The total (TDOS), partial (PDOS) density of state and overlap population density of state (OPDOS) diagrams analysis were made using GaussSum 2.2 program. The results of theoretical calculations for the spectra of the title compound were compared with the observed spectra. Copyright © 2014 Elsevier B.V. All rights reserved.

Structural investigation of a self-assembled monolayer material 5-[(3-methylphenyl) (phenyl) amino] isophthalic acid for organic light-emitting devices

NASA Astrophysics Data System (ADS)

Saş, E. Babur; Kurt, M.; Can, M.; Okur, S.; İçli, S.; Demiç, S.

2014-12-01

The molecular structure and vibrations of 5-[(3-methylphenyl) (phenyl) amino] isophthalic acid (MePIFA) were investigated by infrared and Raman spectroscopies, UV-Vis, 1H and 13C NMR spectroscopic techniques and NBO analysis. FT-IR, FT-Raman and dispersive Raman spectra were recorded in the solid phase. 1H and 13C NMR spectra and UV-Vis spectrum were recorded in DMSO solution. HOMO-LUMO analysis and molecular electrostatic potential (MEP) analysis were performed. The theoretical calculations for the molecular structure and spectroscopies were performed with DFT (B3LYP) and 6-311G(d,p) basis set calculations using the Gaussian 09 program. After the geometry of the molecule was optimized, vibration wavenumbers and fundamental vibration wavenumbers were assigned on the basis of the potential energy distribution (PED) of the vibrational modes calculated with VEDA 4 program. The total (TDOS), partial (PDOS) density of state and overlap population density of state (OPDOS) diagrams analysis were made using GaussSum 2.2 program. The results of theoretical calculations for the spectra of the title compound were compared with the observed spectra.

Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 5-chloro-10-oxa-3-thia-tricyclo[5.2.1.0 1,5]dec-8-ene-3,3-dioxide

NASA Astrophysics Data System (ADS)

Arslan, Hakan; Demircan, Aydın; Göktürk, Ersen

2008-01-01

The IR spectra of 5-chloro-10-oxa-3-thia-tricyclo[5.2.1.0 1,5]dec-8-ene-3,3-dioxide (COTDO) has been recorded in the region 4000-525 cm -1. The optimized molecular geometry, frequency and intensity of the vibrational bands of COTDO in the ground state has been calculated using the Hartree-Fock and density functional using Becke's three-parameter hybrid method with the Lee, Yang, and Parr correlation functional methods with 6-31G(d,p) and 6-311G(d,p) basis sets. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental IR spectra. The calculated geometrical parameters and harmonic vibrations are predicted in a very good agreement with the experimental data. The theoretical vibrational spectra of the title compound were interpreted by means of potential energy distributions (PEDs) using VEDA 4 program. With the help of this modern technique we were able to complete the assignment of the vibrational spectra of the title compound.

Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of a biomolecule: 5-Hydroxymethyluracil

NASA Astrophysics Data System (ADS)

Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

2014-06-01

In the present work, the experimental and theoretical vibrational spectra of 5-hydroxymethyluracil were investigated. The FT-IR (4000-400 cm-1) spectrum of the molecule in the solid phase was recorded. The geometric parameters (bond lengths and bond angles), vibrational frequencies, Infrared intensities of the title molecule in the ground state were calculated using density functional B3LYP and M06-2X methods with the 6-311++G(d,p) basis set for the first time. The optimized geometric parameters and theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data, and with the results found in the literature. The vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of 5-hydroxymethyluracil molecule was also simulated to evaluate the effect of intermolecular hydrogen bonding on its vibrational frequencies. It was observed that the Nsbnd H stretching modes shifted to lower frequencies, while its in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular Nsbnd H⋯O hydrogen bond. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and diagrams were presented.

The vibrational spectroscopic studies and molecular property analysis of L-Phenylalanine using quantum chemical method

NASA Astrophysics Data System (ADS)

Borah, Mukunda Madhab; Devi, Th. Gomti

2017-05-01

In the present work, L-phenylalanine is studied using the experimental and theoretical methods. The spectral characterization of the molecule has been done using Raman, FTIR, Hartee-Fock(HF), density functional theory (DFT) and vibrational energy distribution analysis (VEDA) calculation. The optimization of the molecule has been studied using basis set HF/6-31G(d,p) and B3LYP/6-31G(d,p) for Hartree Fock and density functional theory calculation. The complete vibrational assignment of the molecule in monomer and dimer states have been attempted. The potential energy distribution and normal mode analysis are also carried out to determine the contributions of bond oscillators in each normal mode. The molecular geometry, HOMO-LUMO energy gap, molecular hardness (η), ionization energy (IE), electron affinity (EA), total energy and dipole moment were determined from the calculated data. The observed experimental and the scaled theoretical results are compared and found to be in good agreement. The vibrational assignment of molecule in different dimer states has also been done using SERS data and better correlated Raman peaks are observed as compare to normal Raman technique.

Vibrational spectra and natural bond orbital analysis of organic crystal L-prolinium picrate

NASA Astrophysics Data System (ADS)

Edwin, Bismi; Amalanathan, M.; Hubert Joe, I.

2012-10-01

Vibrational spectral analysis and quantum chemical computations based on density functional theory (DFT) have been performed on the organic crystal L-prolinium picrate (LPP). The equilibrium geometry, various bonding features and harmonic vibrational wavenumbers of LPP have been investigated using B3LYP method. The calculated molecular geometry has been compared with the experimental data. The detailed interpretation of the vibrational spectra has been carried out with the aid of VEDA 4 program. The various intramolecular interactions confirming the biological activity of the compound have been exposed by natural bond orbital analysis. The distribution of Mulliken atomic charges and bending of natural hybrid orbitals associated with hydrogen bonding also reflects the presence of intramolecular hydrogen bonding thereby enhancing bioactivity. The analysis of the electron density of HOMO and LUMO gives an idea of the delocalization and low value of energy gap indicates electron transport in the molecule and thereby bioactivity. Vibrational analysis reveals the presence of strong O-H⋯O and N-H⋯O interaction between L-prolinium and picrate ions providing evidence for the charge transfer interaction between the donor and acceptor groups and is responsible for its bioactivity.

Nonionic and zwitterionic forms of glycylglycylarginine as a part of spider silk protein: Spectroscopic and theoretical study

NASA Astrophysics Data System (ADS)

Arı, Hatice; Özpozan, Talat

2016-01-01

Glycylglycylarginine as a part of GGX motif of spider silk spidroin in nonionic (non-GGR) and zwitterionic (zwt-GGR) forms have been examined from theoretical and spectroscopic aspects. The most stable conformational isomers of non-GGR and zwt-GGR were obtained through relaxed scan using the DFT/B3LYP with 6-31G(d) basis set. Nonionic and zwitterionic forms of 310-helix structures of GGR have also been calculated and compared with the most stable conformers obtained as a result of conformer analysis of isolated three peptide structures. This comparison should give an idea about the stability contribution of intermolecular interactions between the 310-helix structured peptide chains. O3LYP and B3PW91 hybrid functionals beside B3LYP have also been used for further calculations of geometry optimization, vibrational analysis, Natural Bond Orbital (NBO) analysis, HOMO-LUMO analysis and hydrogen bonding analysis. Normal Mode Analysis was carried through Potential Energy Distribution (PED) calculations by means of VEDA4 program package. IR and Raman spectra of GGR have also been used to relate the spectroscopic data obtained to electronic and structural features.

Nonionic and zwitterionic forms of glycylglycylarginine as a part of spider silk protein: Spectroscopic and theoretical study.

PubMed

Arı, Hatice; Özpozan, Talat

2016-01-05

Glycylglycylarginine as a part of GGX motif of spider silk spidroin in nonionic (non-GGR) and zwitterionic (zwt-GGR) forms have been examined from theoretical and spectroscopic aspects. The most stable conformational isomers of non-GGR and zwt-GGR were obtained through relaxed scan using the DFT/B3LYP with 6-31G(d) basis set. Nonionic and zwitterionic forms of 310-helix structures of GGR have also been calculated and compared with the most stable conformers obtained as a result of conformer analysis of isolated three peptide structures. This comparison should give an idea about the stability contribution of intermolecular interactions between the 310-helix structured peptide chains. O3LYP and B3PW91 hybrid functionals beside B3LYP have also been used for further calculations of geometry optimization, vibrational analysis, Natural Bond Orbital (NBO) analysis, HOMO-LUMO analysis and hydrogen bonding analysis. Normal Mode Analysis was carried through Potential Energy Distribution (PED) calculations by means of VEDA4 program package. IR and Raman spectra of GGR have also been used to relate the spectroscopic data obtained to electronic and structural features. Copyright © 2015 Elsevier B.V. All rights reserved.

Ayurveda and yoga in cardiovascular diseases.

PubMed

Mamtani, Ravinder; Mamtani, Ronac

2005-01-01

Ayurveda is derived from 2 Sanskrit words, namely, "Ayus" and "Veda," meaning life and knowledge, respectively. It literally means science of life. Ayurveda, of which yoga is an integral part, is widely practiced in India and is gaining acceptance in many countries around the world. It is a comprehensive and a holistic system, the focus of which is on the body, mind, and consciousness. The Ayurvedic treatment consists of the use herbal preparations, diet, yoga, meditation, and other practices. Based on the review of available studies, the evidence is not convincing that any Ayurvedic herbal treatment is effective in the treatment of heart disease or hypertension. However, the use of certain spices and herbs such as garlic and turmeric in an overall healthy diet is appropriate. Many herbs used by Ayurvedic practitioners show promise and could be appropriate for larger randomized trials. Yoga, an integral part of Ayurveda, has been shown to be useful to patients with heart disease and hypertension. Yoga reduces anxiety, promotes well-being, and improves quality of life. Its safety profile is excellent. Its use as a complementary therapeutic regimen under medical supervision is appropriate and could be worth considering.

Astronomical Knowledge in Holy Books

NASA Astrophysics Data System (ADS)

Farmanyan, Sona V.; Mickaelian, Areg M.

2015-08-01

We investigate religious myths related to astronomy from different cultures in an attempt to identify common subjects and characteristics. The paper focuses on astronomy in religion. The initial review covers records from Holy books about sky related superstitious beliefs and cosmological understanding. The purpose of this study is to introduce sky related religious and national traditions (particularly based on different calendars; Solar or Lunar). We carried out a comparative study of astronomical issues contained in a number of Holy books: Ancient Egyptian Religion (Pyramid Texts), Zoroastrianism (Avesta), Hinduism (Vedas), Buddhism (Tipitaka), Confucianism (Five Classics), Sikhism (Guru Granth Sahib), Christianity (Bible), Islam (Quran), Druidism (Mabinogion) and Maya Religion (Popol Vuh). These books include various information on the creation of the Universe, Sun and Moon, the age of the Universe, Cosmic sizes, understanding about the planets, stars, Milky Way and description of the Heavens in different religions. We come to the conclusion that the perception of celestial objects varies from culture to culture, and from religion to religion and preastronomical views had a significant impact on humankind, particularly on religious diversities. We prove that Astronomy is the basis of cultures, and that national identity and mythology and religion were formed due to the special understanding of celestial objects.

Thermal analysis and kinetics of coal during oxy-fuel combustion

NASA Astrophysics Data System (ADS)

Kosowska-Golachowska, Monika

2017-08-01

The pyrolysis and oxy-fuel combustion characteristics of Polish bituminous coal were studied using non-isothermal thermogravimetric analysis. Pyrolysis tests showed that the mass loss profiles were almost similar up to 870°C in both N2 and CO2 atmospheres, while further mass loss occurred in CO2 atmosphere at higher temperatures due to char-CO2 gasification. Replacement of N2 in the combustion environment by CO2 delayed the combustion of bituminous coal. At elevated oxygen levels, TG/DTG profiles shifted through lower temperature zone, ignition and burnout temperatures decreased and mass loss rate significantly increased and complete combustion was achieved at lower temperatures and shorter times. Kinetic analysis for the tested coal was performed using Kissinger-Akahira-Sunose (KAS) method. The activation energies of bituminous coal combustion at the similar oxygen content in oxy-fuel with that of air were higher than that in air atmosphere. The results indicated that, with O2 concentration increasing, the activation energies decreased.

Proton affinity of the histidine-tryptophan cluster motif from the influenza A virus from ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

Bankura, Arindam; Klein, Michael L.; Carnevale, Vincenzo

2013-08-01

Ab initio molecular dynamics calculations have been used to compare and contrast the deprotonation reaction of a histidine residue in aqueous solution with the situation arising in a histidine-tryptophan cluster. The latter is used as a model of the proton storage unit present in the pore of the M2 proton conducting ion channel. We compute potentials of mean force for the dissociation of a proton from the Nδ and Nɛ positions of the imidazole group to estimate the pKas. Anticipating our results, we will see that the estimated pKa for the first protonation event of the M2 channel is in good agreement with experimental estimates. Surprisingly, despite the fact that the histidine is partially desolvated in the M2 channel, the affinity for protons is similar to that of a histidine in aqueous solution. Importantly, the electrostatic environment provided by the indoles is responsible for the stabilization of the charged imidazolium.

Progress in the prediction of pKa values in proteins

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

Alexov, Emil; Mehler, Ernest L.; Baker, Nathan A.

2011-12-15

The pKa-cooperative aims to provide a forum for experimental and theoretical researchers interested in protein pKa values and protein electrostatics in general. The first round of the pKa -cooperative, which challenged computational labs to carry out blind predictions against pKas experimentally determined in the laboratory of Bertrand Garcia-Moreno, was completed and results discussed at the Telluride meeting (July 6-10, 2009). This paper serves as an introduction to the reports submitted by the blind prediction participants that will be published in a special issue of PROTEINS: Structure, Function and Bioinformatics. Here we briefly outline existing approaches for pKa calculations, emphasizing methodsmore » that were used by the participants in calculating the blind pKa values in the first round of the cooperative. We then point out some of the difficulties encountered by the participating groups in making their blind predictions, and finally try to provide some insights for future developments aimed at improving the accuracy of pKa calculations.« less

Distributed database kriging for adaptive sampling (D²KAS)

DOE PAGES

Roehm, Dominic; Pavel, Robert S.; Barros, Kipton; ...

2015-03-18

We present an adaptive sampling method supplemented by a distributed database and a prediction method for multiscale simulations using the Heterogeneous Multiscale Method. A finite-volume scheme integrates the macro-scale conservation laws for elastodynamics, which are closed by momentum and energy fluxes evaluated at the micro-scale. In the original approach, molecular dynamics (MD) simulations are launched for every macro-scale volume element. Our adaptive sampling scheme replaces a large fraction of costly micro-scale MD simulations with fast table lookup and prediction. The cloud database Redis provides the plain table lookup, and with locality aware hashing we gather input data for our predictionmore » scheme. For the latter we use kriging, which estimates an unknown value and its uncertainty (error) at a specific location in parameter space by using weighted averages of the neighboring points. We find that our adaptive scheme significantly improves simulation performance by a factor of 2.5 to 25, while retaining high accuracy for various choices of the algorithm parameters.« less

Combustion and kinetic parameters estimation of torrefied pine, acacia and Miscanthus giganteus using experimental and modelling techniques.

PubMed

Wilk, Małgorzata; Magdziarz, Aneta; Gajek, Marcin; Zajemska, Monika; Jayaraman, Kandasamy; Gokalp, Iskender

2017-11-01

A novel approach, linking both experiments and modelling, was applied to obtain a better understanding of combustion characteristics of torrefied biomass. Therefore, Pine, Acacia and Miscanthus giganteus have been investigated under 260°C, 1h residence time and argon atmosphere. A higher heating value and carbon content corresponding to a higher fixed carbon, lower volatile matter, moisture content, and ratio O/C were obtained for all torrefied biomass. TGA analysis was used in order to proceed with the kinetics study and Chemkin calculations. The kinetics analysis demonstrated that the torrefaction process led to a decrease in Ea compared to raw biomass. The average Ea of pine using the KAS method changed from 169.42 to 122.88kJ/mol. The changes in gaseous products of combustion were calculated by Chemkin, which corresponded with the TGA results. The general conclusion based on these investigations is that torrefaction improves the physical and chemical properties of biomass. Copyright © 2017 Elsevier Ltd. All rights reserved.

Determination of Kinetic Parameters for the Thermal Decomposition of Parthenium hysterophorus

NASA Astrophysics Data System (ADS)

Dhaundiyal, Alok; Singh, Suraj B.; Hanon, Muammel M.; Rawat, Rekha

2018-02-01

A kinetic study of pyrolysis process of Parthenium hysterophorous is carried out by using thermogravimetric analysis (TGA) equipment. The present study investigates the thermal degradation and determination of the kinetic parameters such as activation E and the frequency factor A using model-free methods given by Flynn Wall and Ozawa (FWO), Kissinger-Akahira-Sonuse (KAS) and Kissinger, and model-fitting (Coats Redfern). The results derived from thermal decomposition process demarcate decomposition of Parthenium hysterophorous among the three main stages, such as dehydration, active and passive pyrolysis. It is shown through DTG thermograms that the increase in the heating rate caused temperature peaks at maximum weight loss rate to shift towards higher temperature regime. The results are compared with Coats Redfern (Integral method) and experimental results have shown that values of kinetic parameters obtained from model-free methods are in good agreement. Whereas the results obtained through Coats Redfern model at different heating rates are not promising, however, the diffusion models provided the good fitting with the experimental data.

Thermal pyrolysis characteristics of macroalgae Cladophora glomerata.

PubMed

Gao, Wenhua; Chen, Kefu; Zeng, Jinsong; Xu, Jun; Wang, Bin

2017-11-01

The Cladophora glomerata (C. glomerata) is a kind of widely distributed macroalgae in the freshwater ecosystems. It primarily consists of carbohydrates that can be converted into biofuel by pyrolysis. In this study, thermogravimetric analysis (TGA) was used to investigate the thermal behavior and kinetics of C. glomerata during the pyrolysis process. The results showed that heating rates slightly affect the decomposition properties of C. glomerata; with the heating rates increasing, the maximum peak of weight loss rate shifted to higher temperatures. The activation energies of C. glomerata pyrolysis reaction were 244.25 and 238.07kJ/mol, respectively, as calculated by Friedman and Kissinger-Akahira-Sunose (KAS) methods. The pre-exponential factor and reaction order were determined by Coats-Redfern model, and applied to simulate the pyrolysis process of C. glomerata. The model calculated data and experimental data were consistent. This study could provide theoretical supports for designing C. glomerata conversion processes. Copyright © 2017 Elsevier Ltd. All rights reserved.

Discernment of synergism in pyrolysis of biomass blends using thermogravimetric analysis.

PubMed

Mallick, Debarshi; Poddar, Maneesh Kumar; Mahanta, Pinakeswar; Moholkar, Vijayanand S

2018-08-01

This study reports pyrolysis kinetics of biomass blends using isoconversional methods, viz. Friedman, FWO and KAS. Blends of three biomasses, viz. saw dust, bamboo dust and rice husk, were used. Extractives and volatiles in biomass and minerals in ash had marked influence on enhancement of reaction kinetics during co-pyrolysis, as indicated by reduction in activation energy and increase in decomposition intensity. Pyrolysis kinetics of saw dust and rice husk accelerated (positive synergy), while that of bamboo dust decelerated after blending (negative synergy). Predominant reaction mechanism of all biomass blends was 3-D diffusion in lower conversion range (α ≤ 0.5), while for α ≥ 0.5 pyrolysis followed random nucleation (or nucleation and growth mechanism). Higher reaction order for pyrolysis of blends of rice husk with saw dust and bamboo dust was attributed to catalytic effect of minerals in ash. Positive ΔH and ΔG was obtained for pyrolysis of all biomass blends. Copyright © 2018 Elsevier Ltd. All rights reserved.

New class of 19F pH indicators: fluoroanilines.

PubMed Central

Deutsch, C J; Taylor, J S

1989-01-01

The pH dependence of the 19F chemical shift has been characterized for a number of fluorine-substituted aniline derivatives. These compounds constitute a new class of 19F nuclear magnetic resonance (NMR) pH indicators, characterized by single 19F resonance lines with sensitivities ranging from 2 to 7 ppm/pH unit near the aniline pKa; total shifts between conjugate acid and base of 5-15 ppm; and pKas ranging from 1 to 7. One compound, N,N-(methyl-2-carboxyisopropyl)-4-fluoroaniline, has a pKa of 6.8 and a sensitivity of 5 ppm/pH unit. This compound displays significant broadening of its 19F resonance near the aniline pKa (6.8), due to a decreased rate of exchange between conjugate acid and base species. Our results are consistent with slow dissociation of an intramolecular hydrogen bond in the zwitterionic species that limits the exchange rate between protonated and unprotonated forms for N,N-(methyl-2-carboxyisopropyl)-4-fluoroaniline. PMID:2720073

TYPICAL USES OF CERTAIN COMMON AND UNCOMMON PLANTS

PubMed Central

Hota, N. P.; Padhi, M.M.

2003-01-01

The beginning of medicinal uses of plants dates back to the scribing period of Vedas in India. In ancient days, such uses came into vogue due to accidental experimentation or observation which subsequently gave rise to practice either by a qualified physician or by an astrologer or by lay men, called nostrum or folk-lore. All these have their own distinct manner of use though they are very often intermingled. Apart from classical uses as mentioned in Ayurvedic, Unani or Sidha therapeutic treatises, material medica, texts on / pharmacy etc.; the new dimension of collecting additional information started in early part of 20th century where on several botanists contributed a lot for exploration of the same. Since Orissa is a treasure of folk-core claims and besides qualified practitioners, certain lay men especially in rural area and tribal area, saints and priests at different places also possess knowledge on certain typical uses of several plants, there is a larger scope to highlight the same for future study from difference angles. In this paper an attempt has been made to highlight certain newer information's on certain common and uncommon plants like Lygodium flexuosum, Vitex peduncularis, Barleria lupulina, Leptadenia reticulate, Selaginella indica, etc., collected from different parts of Orissa. PMID:22557106

Comparative studies on molecular structure, vibrational spectra and hyperpolarizabilies of NLO chromophore Ethyl 4-Dimethylaminobenzoate

NASA Astrophysics Data System (ADS)

Amalanathan, M.; Jasmine, G. Femina; Roy, S. Dawn Dharma

2017-08-01

The molecular structure, vibrational spectra and polarizabilities of Ethyl 4-Dimethylaminobenzoate (EDAB) was investigated by density functional theory employing Becke's three parameter hybrid exchange functional with Lee-Yang-Parr (B3LYP) co-relational functional involving 6-311++G(d,p) basis set and compared with some other levels. A detailed interpretation of the IR and Raman spectra of EDBA have been reported and analyzed. Complete vibrational assignments of the vibrational modes have been done on the basis of the potential energy distribution (TED) using VEDA software. The molecular electrostatic potential mapped onto total density surface has been obtained. A study on the electronic properties, such as absorption wavelength, and frontier molecular orbitals energy, was performed using DFT approach. The stability of the molecule arising from hyper conjugative interactions and accompanying charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The natural and Mulliken charge also calculated and compared with different level of calculation. The dipole moment, polarizability and first, second order hyperpolarizabilities of the title molecule were calculated and compared with the experimental values. The energy gap between frontier orbitals has been used along with electric moments and first order hyperpolarizability, to understand the non linear optical (NLO) activity of the molecule. The NLO activity of molecule was confirmed by SHG analysis.

N-(4-Nitrobenzoyl)-N'-(1,5-dimethyl-3-oxo-2-phenyl-1H-3(2H)-pyrazolyl)-thiourea hydrate: Synthesis, spectroscopic characterization, X-ray structure and DFT studies

NASA Astrophysics Data System (ADS)

Arslan, N. Burcu; Kazak, Canan; Aydın, Fatma

2012-04-01

The title molecule (C19H17N5O4S·H2O) was synthesized and characterized by IR-NMR spectroscopy, MS and single-crystal X-ray diffraction. The molecular geometry, vibrational frequencies and gauge-independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DFT) method with 6-31G(d) basis set, and compared with the experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results show that the optimized geometries can well reproduce the crystal structural parameters, and the theoretical vibrational frequencies and 1H and 13C NMR chemical shift values show good agreement with experimental data. To determine conformational flexibility, the molecular energy profile of the title compound was obtained with respect to the selected torsion angle, which was varied from -180° to +180° in steps of 10°. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis and thermodynamic properties of the compound were investigated by theoretical calculations.

Experimental and computational approaches of a novel methyl (2E)-2-{[N-(2-formylphenyl)(4-methylbenzene)sulfonamido]methyl}-3-(4-chlorophenyl)prop-2-enoate: A potential antimicrobial agent and an inhibition of penicillin-binding protein

NASA Astrophysics Data System (ADS)

Murugavel, S.; Vetri velan, V.; Kannan, Damodharan; Bakthadoss, Manickam

2016-07-01

The title compound methyl(2E)-2-{[N-(2-formylphenyl) (4-methylbenzene)sulfonamido]methyl}-3-(4-chlorophenyl) prop-2-enoate (MFMSC) has been synthesized and single crystals were grown by slow evaporation solution growth technique at room temperature. Structural and vibrational spectroscopic studies were carried out by using single crystal X-ray diffraction, FT-IR and NMR spectral analysis together with DFT method using GAUSSIAN'03 software. The detailed interpretation of the vibrational spectra has been carried out by VEDA program. NBO analysis, Mulliken charge analysis, HOMO-LUMO, MEP, Global chemical reactivity descriptors and thermodynamic properties have been analyzed. The hyperpolarisability calculation reveals the present material has a reasonably good propensity for nonlinear optical activity. The obtained antimicrobial activity results indicate that the compound shows good to moderate activity against all tested bacterial and fungal pathogens. A computational study was also carried out to predict the drug-likeness and ADMET properties of the title compound. Due to the different potential biological activity of the title compound, molecular docking study is also reported and the compound might exhibit inhibitory activity against penicillin-binding protein PBP-2X.

The biomolecule, 2-[(2-methoxyl)sulfanyl]-4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile: FT-IR, Laser-Raman spectra and DFT

NASA Astrophysics Data System (ADS)

Sert, Yusuf; El-Emam, Ali A.; Al-Deeb, Omar A.; Al-Turkistani, Abdulghafoor A.; Ucun, Fatih; Çırak, Çağrı

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized potential chemotherapeutic agent namely, 2-[(2-methoxyl)sulfanyl]-4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile have been investigated. The experimental FT-IR (4000-400 cm-1) and Laser-Raman spectra (4000-100 cm-1) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with the results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations.

FT-IR, Laser-Raman spectra and quantum chemical calculations of methyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate-A DFT approach.

PubMed

Sert, Yusuf; Sreenivasa, S; Doğan, H; Manojkumar, K E; Suchetan, P A; Ucun, Fatih

2014-06-05

In this study the experimental and theoretical vibrational frequencies of a newly synthesized anti-tumor and anti-inflammatory agent namely, methyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate have been investigated. The experimental FT-IR (4000-400cm(-1)) and Laser-Raman spectra (4000-100cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths, bond angles and torsion angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: highly parameterized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 03 software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

DFT simulations and vibrational spectra of 2-amino-2-methyl-1,3-propanediol.

PubMed

Renuga Devi, T S; Sharmi kumar, J; Ramkumaar, G R

2014-12-10

The FTIR and FT-Raman spectra of 2-amino-2-methyl-1,3-propanediol were recorded in the regions 4000-400cm(-1) and 4000-50cm(-1) respectively. The structural and spectroscopic data of the molecule in the ground state were calculated using Hartee-Fock and density functional method (B3LYP) with the augmented-correlation consistent-polarized valence double zeta (aug-cc-pVDZ) basis set. The most stable conformer was optimized and the structural and vibrational parameters were determined based on this. The complete assignments were performed on the basis of the Potential Energy Distribution (PED) of the vibrational modes, calculated using Vibrational Energy Distribution Analysis (VEDA) 4 program. With the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. Thermodynamic properties and Mulliken charges were calculated using both Hartee-Fock and density functional method using the aug-cc-pVDZ basis set and compared. The calculated HOMO-LUMO energy gap revealed that charge transfer occurs within the molecule. (1)H and (13)C NMR chemical shifts of the molecule were calculated using Gauge-Independent Atomic Orbital (GIAO) method and were compared with experimental results. Copyright © 2014 Elsevier B.V. All rights reserved.

Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of a biomolecule: 5-Hydroxymethyluracil.

PubMed

Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

2014-06-05

In the present work, the experimental and theoretical vibrational spectra of 5-hydroxymethyluracil were investigated. The FT-IR (4000-400cm(-1)) spectrum of the molecule in the solid phase was recorded. The geometric parameters (bond lengths and bond angles), vibrational frequencies, Infrared intensities of the title molecule in the ground state were calculated using density functional B3LYP and M06-2X methods with the 6-311++G(d,p) basis set for the first time. The optimized geometric parameters and theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data, and with the results found in the literature. The vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of 5-hydroxymethyluracil molecule was also simulated to evaluate the effect of intermolecular hydrogen bonding on its vibrational frequencies. It was observed that the NH stretching modes shifted to lower frequencies, while its in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular NH⋯O hydrogen bond. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and diagrams were presented. Copyright © 2014 Elsevier B.V. All rights reserved.

FT-IR, Laser-Raman spectra and computational analysis of 5-Methyl-3-phenylisoxazole-4-carboxylic acid.

PubMed

Sert, Yusuf; Mahendra, M; Keskinoğlu, S; Chandra; Srikantamurthy, N; Umesha, K B; Çırak, Ç

2015-03-15

In this study the experimental and theoretical vibrational frequencies of a newly synthesized anti-tumor, antiviral, hypoglycemic, antifungal and anti-HIV agent namely, 5-Methyl-3-phenylisoxazole-4-carboxylic acid has been investigated. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths, bond angles and torsion angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: highly parametrized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated by using the same theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

DFT calculation and vibrational spectroscopic studies of 2-(tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine

NASA Astrophysics Data System (ADS)

Premkumar, S.; Jawahar, A.; Mathavan, T.; Kumara Dhas, M.; Sathe, V. G.; Milton Franklin Benial, A.

2014-08-01

The molecular structure of 2-(tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine (BABP) was optimized by the DFT/B3LYP method with 6-311G (d,p), 6-311++G (d,p) and cc-pVTZ basis sets using the Gaussian 09 program. The most stable optimized structure of the molecule was predicted by the DFT/B3LYP method with cc-pVTZ basis set. The vibrational frequencies, Mulliken atomic charge distribution, frontier molecular orbitals and thermodynamical parameters were calculated. These calculations were done at the ground state energy level of BABP without applying any constraint on the potential energy surface. The vibrational spectra were experimentally recorded using Fourier Transform-Infrared (FT-IR) and micro-Raman spectrometer. The computed vibrational frequencies were scaled by scale factors to yield a good agreement with observed experimental vibrational frequencies. The complete theoretically calculated and experimentally observed vibrational frequencies were assigned on the basis of Potential Energy Distribution (PED) calculation using the VEDA 4.0 program. The vibrational modes assignments were performed by using the animation option of GaussView 05 graphical interface for Gaussian program. The Mulliken atomic charge distribution was calculated for BABP molecule. The molecular reactivity and stability of BABP were also studied by frontier molecular orbitals (FMOs) analysis.

FT-IR, Laser-Raman spectra and quantum chemical calculations of methyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate-A DFT approach

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Sreenivasa, S.; Doğan, H.; Manojkumar, K. E.; Suchetan, P. A.; Ucun, Fatih

2014-06-01

In this study the experimental and theoretical vibrational frequencies of a newly synthesized anti-tumor and anti-inflammatory agent namely, methyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate have been investigated. The experimental FT-IR (4000-400 cm-1) and Laser-Raman spectra (4000-100 cm-1) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths, bond angles and torsion angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: highly parameterized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 03 software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations.

Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of 4-chlorobenzothioamide

NASA Astrophysics Data System (ADS)

Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

2013-09-01

In the present work, the experimental and theoretical vibrational spectra of 4-chlorobenzothioamide were investigated. The FT-IR (400-4000 cm-1) and μ-Raman spectra (100-4000 cm-1) of 4-chlorobenzothioamide in the solid phase were recorded. The geometric parameters (bond lengths and bond angles), vibrational frequencies, Infrared and Raman intensities of the title molecule in the ground state were calculated using ab initio Hartree-Fock and density functional theory (B3LYP) methods with the 6-311++G(d,p) basis set for the first time. The optimized geometric parameters and the theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data and with the results found in the literature. The vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of 4-chlorobenzothioamide was also simulated to evaluate the effect of intermolecular hydrogen bonding on the vibrational frequencies. It was observed that the Nsbnd H stretching modes shifted to lower frequencies, while the in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular Nsbnd H⋯S hydrogen bond. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and diagrams were presented.

Experimental FT-IR, Laser-Raman and DFT spectroscopic analysis of 2,3,4,5,6-Pentafluoro-trans-cinnamic acid.

PubMed

Sert, Yusuf; Doğan, Hatice; Navarrete, Angélica; Somanathan, Ratnasamy; Aguirre, Gerardo; Çırak, Çağrı

2014-07-15

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized 2,3,4,5,6-Pentafluoro-trans-cinnamic acid have been investigated. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parameterized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with the results in the literature. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and depicted. Copyright © 2014 Elsevier B.V. All rights reserved.

Experimental (FT-IR, NMR and UV) and theoretical (M06-2X and DFT) investigation, and frequency estimation analyses on (E)-3-(4-bromo-5-methylthiophen-2-yl)acrylonitrile

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Balakit, Asim A.; Öztürk, Nuri; Ucun, Fatih; El-Hiti, Gamal A.

2014-10-01

The spectroscopic properties of (E)-3-(4-bromo-5-methylthiophen-2-yl)acrylonitrile have been investigated by FT-IR, UV, 1H and 13C NMR techniques. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parameterized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 03 software, for the first time. The assignments of the vibrational frequencies have been carried out by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies were in good agreement with the corresponding experimental data, and with the results in the literature. 1H and 13C NMR chemical shifts were calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, oscillator strength wavelengths were performed by B3LYP methods. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and depicted.

1-Amino-4-hydroxy-9,10-anthraquinone - An analogue of anthracycline anticancer drugs, interacts with DNA and induces apoptosis in human MDA-MB-231 breast adinocarcinoma cells: Evaluation of structure-activity relationship using computational, spectroscopic and biochemical studies.

PubMed

Mondal, Palash; Roy, Sanjay; Loganathan, Gayathri; Mandal, Bitapi; Dharumadurai, Dhanasekaran; Akbarsha, Mohammad A; Sengupta, Partha Sarathi; Chattopadhyay, Shouvik; Guin, Partha Sarathi

2015-12-01

The X-ray diffraction and spectroscopic properties of 1-amino-4-hydroxy-9,10-anthraquinone (1-AHAQ), a simple analogue of anthracycline chemotherapeutic drugs were studied by adopting experimental and computational methods. The optimized geometrical parameters obtained from computational methods were compared with the results of X-ray diffraction analysis and the two were found to be in reasonably good agreement. X-ray diffraction study, Density Functional Theory (DFT) and natural bond orbital (NBO) analysis indicated two types of hydrogen bonds in the molecule. The IR spectra of 1-AHAQ were studied by Vibrational Energy Distribution Analysis (VEDA) using potential energy distribution (PED) analysis. The electronic spectra were studied by TDDFT computation and compared with the experimental results. Experimental and theoretical results corroborated each other to a fair extent. To understand the biological efficacy of 1-AHAQ, it was allowed to interact with calf thymus DNA and human breast adino-carcinoma cell MDA-MB-231. It was found that the molecule induces apoptosis in this adinocarcinoma cell, with little, if any, cytotoxic effect in HBL-100 normal breast epithelial cell.

FT-IR, Laser-Raman spectra and computational analysis of 5-Methyl-3-phenylisoxazole-4-carboxylic acid

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Mahendra, M.; Keskinoğlu, S.; Chandra; Srikantamurthy, N.; Umesha, K. B.; Çırak, Ç.

2015-03-01

In this study the experimental and theoretical vibrational frequencies of a newly synthesized anti-tumor, antiviral, hypoglycemic, antifungal and anti-HIV agent namely, 5-Methyl-3-phenylisoxazole-4-carboxylic acid has been investigated. The experimental FT-IR (4000-400 cm-1) and Laser-Raman spectra (4000-100 cm-1) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths, bond angles and torsion angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: highly parametrized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated by using the same theoretical calculations.

Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on Lornoxicam by density functional theory

NASA Astrophysics Data System (ADS)

Suhasini, M.; Sailatha, E.; Gunasekaran, S.; Ramkumaar, G. R.

2015-11-01

The Fourier transform infrared (FT-IR) and FT-Raman spectra of Lornoxicam were recorded in the region 4000-450 cm-1 and 4000-50 cm-1 respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameters, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p) and 6-31++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the Vibrational modes calculated using Vibrational Energy Distribution Analysis (VEDA 4) program. The oscillator's strength calculated by TD-DFT and Lornoxicam is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis and the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like Entropy, Enthalpy, Specific heat capacity and zero vibrational energy have been calculated. Besides, molecular electrostatic potential (MEP) was investigated using theoretical calculations.

Biorefinery Technologies for Biomass Conversion Into Chemicals and Fuels Towards Zero Emissions (Review) / Nulles Emisiju Princips Biomasas Konversijas Tehnoloģijās Aizstājot Fosilos Resursus (Pārskata Raksts)

NASA Astrophysics Data System (ADS)

Gravitis, J.; Abolins, J.

2013-10-01

Exhausting of world resources, increasing pollution, and climate change are compelling the shift of the world economy from continuous growth to a kind of economy based on integration of technologies into zero emissions production systems. Transition from non-renewable fossil resources to renewable resources provided by solar radiation and the current processes in biosphere is seen in the bio-refinery approach - replacing crude oil refineries by biomass refineries. Biotechnology and nano-technologies are getting accepted as important players along with conventional biomass refinery technologies. Systems design is a significant element in the integration of bio-refinery technologies in clusters. A number of case-studies, steam explosion auto-hydrolysis (SEA) in particular, are reviewed to demonstrate conversion of biomass into value-added chemicals and fuels. Analysis of energy flows is made as part of modelling the SEA processes, the eMergy (energy memory) approach and sustainability indices being applied to assess environmental impacts. Resursu izsīkums, vides piesārņojums un globāla mēroga klimatiskās izmaiņas ir civilizācijas izdzīvošanai būtiski faktori, kas virza pasaules ekonomikas pārmaiņas, atsakoties no nepārtrauktas izaugsmes idejas par labu tādai ekonomikai, kas balstās uz atjaunojošamies resursiem un dažādu tehnoloģiju integrācijemisiju principam atbilstošās ražošanas sistēmās. Saules radiācijas ierosinātajos planētas biosfērā notiekošajos procesos radīto organisko vielu pārstrādes kompleksi, kas operē ievērojot sabalansētu nulles emisiju principu, tiek uzlūkoti kā tās ekonomiskās (ražošanas) struktūras, kurām jānodrošina pāreja uz atjaunojošos resursu izmantošanu, aizstājot esošās fosilo resursu (naftas, ogļu) pārstrādes rūpnīcas. Līdzās jau apgūtajām biomasas rafinēšanas tehnoloģijām svarīga un pieaugoša loma ekonomiskās sistēmas resursu bāzes nomaiņā ir bio- un nanotehnoloģijām, bet ražošanas sistēmu projektēšanai - biomasas konversijas tehnoloģiju klasterizācijā. Aplūkojot virkni konkrētu tehnoloģisko risinājumu, TSA - biomasas autohidrolīzi tvaika sprādzienā tai skaitā, iztirzātas ar biomasas konversiju, izmantošanu un augstas pievienotās vērtības produktiem - ķīmiskiem savienojumiem un degvielām, saistītās ekololoģiskās un energoefektivitātes problēmas. Uzsverot biomasas TSA pirmapstrādes universālo nozīmi dažādo tehnoloģisko kompleksu struktūrā, aplūkota TSA ietekme uz vidi, demonstrējot eMerģijas (enerģētiskās atmiņas) pieeju un "ilgtspējas" indeksu izmantošanu. Lai gan pie sasniegtā tehnoloģiskās attīstības līmeņa un patreizējiem fosilo enerģijas nesēju patēriņa tempiem nav iespējams tos pilnībā aizstāt ar bioenerģiju, bioenerģijas sektora tehnoloģiju pilnveidošana ir svarīga arī bioresursu racionālas izmantošanas un citos aspektos. Latvijas enerģētiskās neatkarības kontekstā būtiska nozīme ir tradicionālo bioenerģijas resursu izmantošanas efektivitātes celšanai un inovatīvo bioenerģijas tehnoloģiju valstiskam atbalstam.u nulles

Chromophore Poling in Thin Films of Organic Glasses. 3. Setup for Corona Triode Discharge / Hromoforu Polarizēšana Plānās Organisko Stiklu Kārtiņās 3. Koronas Izlādes Triodes Ierīce

NASA Astrophysics Data System (ADS)

Vilitis, O.; Titavs, E.; Nitiss, E.; Rutkis, M.

2013-02-01

The corona discharge is described focusing on the advantages of corona triode techniques for the direct current (DC) positive poling of optical polymers. The proposed experimental setup allows the corona poling of nonlinear optical (NLO) polymers in the modes of DC constant current (the lowest 1nA) and of the fixed corona-grid voltage, making it possible to carry out the corona-onset poling at elevated temperature (COPET) up to 200 oC. The setup also provides a wide range of the corona discharge voltage (3 kV - 15 kV), variable reciprocal distance of electrodes as well as the possibility to choose from different types of the corona electrode (needle, multi-needle, wire, etc.). By keeping the corona-to-grid voltage constant, a stable corona discharge at electrode is attained. The grid voltage can be varied in the range from 0 to 3kV. The corona poling area on the sample surface is pre-defined by placing ring spacers above it. The setup is completely computerized, allowing both control and monitoring of the corona discharge, which promotes research into the process of charging NLO polymer samples and selection of the optimal poling mode. Using the voltage-current characteristics and the second-harmonic measurements of a poled polymer we also demonstrate the influence of the setup parameters on the efficiency of poling the thin film NLO polymers. Darba ievadā īsumā aprakstīta koronas izlāde, izceļot koronas triodes theniskās metodes lietošanas priekšrocības optisko polimeru polarizēšanā ar pozitīvās koronas līdzstrāvu. Rakstā apskatīta eksperimentāla koronas polēšanas ierīce, kas sniedz iespēju polarizēt nelineāros optiskos (NLO) polimērus pie konstantas strāvas (līdz pat 1 nA) un fiksēta koronas elektroda-tīkliņa sprieguma, ļaujot veikt polēšanu paaugstinātās temperatūrās līdz 200 oC. Ierīcē paredzētas plašas koronas izlādes sprieguma izvēles robežas (3-15 kV), iespējas mainīt elektrodu savstarpējo izvietojumu un izvēlēties dažādus koronas elektrodu veidus (adatu, vairākas adatas, stiepli). Ir iespējams nodrošināt pastāvīgu koronas elektroda darba režīmu, saglabājot konstantu spriegumu starp koronas elektrodu un tīkliņu pie tīkliņa sprieguma izmainīšanas iespējām robežās no 0-3 kV. Parauga virsmas polarizēšanas laukumu var mainīt ar gredzenveida starplikām, ko novieto virs parauga virsmas. Ierīce ir pilnībā datorizēta, kas ļauj sekot koronas izlādes gaitai, to vadīt un reģistrēt rezultātus. Tas savukārt uzlabo NLO polimēru paraugu uzlādēšanas procesu pētījumu kvalitāti un ļauj veiksmīgāk noteikt optimālāko polarizēšanas režīmu. Izmantojot strāvas-sprieguma raksturlīknes un polarizēto polimēru otrās harmonikas mērījumus, var arī uzskatāmi parādīt, kā polarizēšanas ierīces un tās darba režīma parametri ietekmē polarizēto plāno kārtiņu NLO efektivitāti.

Thermal decomposition and kinetics of coal and fermented cornstalk using thermogravimetric analysis.

PubMed

He, Yuyuan; Chang, Chun; Li, Pan; Han, Xiuli; Li, Hongliang; Fang, Shuqi; Chen, Junying; Ma, Xiaojian

2018-07-01

The thermal behavior and kinetics of Yiluo coal (YC) and the residues of fermented cornstalk (FC) were investigated in this study. The Kissinger-Akahira-Sunose (KAS) and Flynn-Wall-Ozawa (FWO) methods were used for the kinetic analysis of the pyrolysis process. The results showed that the activation energy (E α ) was increased with the increase of the thermal conversion rate (α), and the average values of E α of YC, FC and the blend (m YC /m FC  = 6/4) were 304.26, 224.94 and 233.46 kJ/mol, respectively. The order reaction model function for the blend was also developed by the master-plots method. By comparing the E a and the enthalpy, it was found that the blend was favored to format activated complex due to the lower potential energy barrier. Meanwhile, the average value of Gibbs free energy of the blend was 169.83 kJ/mol, and the changes of entropies indicated that the pyrolysis process was evolved from ordered-state to disordered-state. Copyright © 2018 Elsevier Ltd. All rights reserved.

Thermogravimetric kinetic modelling of in-situ catalytic pyrolytic conversion of rice husk to bioenergy using rice hull ash catalyst.

PubMed

Loy, Adrian Chun Minh; Gan, Darren Kin Wai; Yusup, Suzana; Chin, Bridgid Lai Fui; Lam, Man Kee; Shahbaz, Muhammad; Unrean, Pornkamol; Acda, Menandro N; Rianawati, Elisabeth

2018-08-01

The thermal degradation behaviour and kinetic parameter of non-catalytic and catalytic pyrolysis of rice husk (RH) using rice hull ash (RHA) as catalyst were investigated using thermogravimetric analysis at four different heating rates of 10, 20, 50 and 100 K/min. Four different iso conversional kinetic models such as Kissinger, Friedman, Kissinger-Akahira-Sunose (KAS) and Ozawa-Flynn-Wall (OFW) were applied in this study to calculate the activation energy (E A ) and pre-exponential value (A) of the system. The E A of non-catalytic and catalytic pyrolysis was found to be in the range of 152-190 kJ/mol and 146-153 kJ/mol, respectively. The results showed that the catalytic pyrolysis of RH had resulted in a lower E A as compared to non-catalytic pyrolysis of RH and other biomass in literature. Furthermore, the high Gibb's free energy obtained in RH implied that it has the potential to serve as a source of bioenergy production. Copyright © 2018 Elsevier Ltd. All rights reserved.

AIRID: an application of the KAS/Prospector expert system builder to airplane identification

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

Aldridge, J.P.

1984-01-01

The Knowledge Acquisition System/Prospector expert system building tool developed by SRI, International, has been used to construct an expert system to identify aircraft on the basis of observables such as wing shape, engine number/location, fuselage shape, and tail assembly shape. Additional detailed features are allowed to influence the identification as other favorable features. Constraints on the observations imposed by bad weather and distant observations have been included as contexts to the models. Models for Soviet and US fighter aircraft have been included. Inclusion of other types of aircraft such as bombers, transports, and reconnaissance craft is straightforward. Two models permitmore » exploration of the interaction of semantic and taxonomic networks with the models. A full set of text data for fluid communication with the user has been included. The use of demons as triggered output responses to enhance utility to the user has been explored. This paper presents discussion of the ease of building the expert system using this powerful tool and problems encountered in the construction process.« less

Hydrothermal growth of potassium titanyl arsenate (KTA) in large autoclaves

NASA Astrophysics Data System (ADS)

Belt, Roger F.; Ings, John B.

1993-03-01

Solubility and phase relations were investigated for selected K/As ratios in KH2AsO4-KOH solutions at 600°C and 2040 atm. All initial data were obtained with 5 mm diameter x 50 mm long platinum capsules in Tem-Pres type autoclaves. The most favorable results were repeated in Morey type autoclaves of 2.2 cm diameter. The P-V-T data were generated and extrapolated for use in gold liners and René 41 autoclaves with a pressure balancing method. Transfer to the 3.8 cm diameter x 46 cm long autoclaves with gold liners was achieved. Both nutrient and larger seed crystals were grown from a K2WO4-Li2WO4 flux. The internal and external degrees of fill were adjusted to obtain a balance of pressure at 1700 atm and 590°C. Initial growth runs were made for 1-2 weeks under a gradient of 30°C with a 4 molar KH2AsO4 mineralizer. Natural facet seeds were employed first while later runs utilized (011) cut and polished seeds.

Myeloma Xenograft Destruction by a Nonviral Vector Delivering Oncolytic Infectious Nucleic Acid

PubMed Central

Hadac, Elizabeth M; Kelly, Elizabeth J; Russell, Stephen J

2011-01-01

The feasibility of using a nonviral vector formulation to initiate an oncolytic viral infection has not been previously demonstrated. We therefore sought to determine whether infectious nucleic acid (INA) could be used in place of virus particles to initiate an oncolytic picornavirus infection in vivo. Infectious RNA encoding coxsackievirus A21 (CVA21) was transcribed from plasmid DNA using T7 polymerase. Within 48 hours of injecting this RNA into KAS6/1 myeloma xenografts, high titers of infectious CVA21 virions were detected in the bloodstream. Tumors regressed rapidly thereafter and mice developed signs of myositis. At euthanasia, CVA21 was recovered from regressing tumors and from skeletal muscles. Treatment outcomes were comparable following intratumoral injection of naked RNA or fully infectious CVA21 virus. Dose–response studies showed that an effective oncolytic infection could be established by intratumoral injection of 1 µg of infectious RNA. The oncolytic infection could also be initiated by intravenous injection of infectious RNA. Our study demonstrates that INA is a highly promising alternative drug formulation for oncolytic virotherapy. PMID:21505425

Development of a Synthetic Oxytetracycline-Inducible Expression System for Streptomycetes Using de Novo Characterized Genetic Parts.

PubMed

Wang, Weishan; Yang, Tongjian; Li, Yihong; Li, Shanshan; Yin, Shouliang; Styles, Kathryn; Corre, Christophe; Yang, Keqian

2016-07-15

Precise control of gene expression using exogenous factors is of great significance. To develop ideal inducible expression systems for streptomycetes, new genetic parts, oxytetracycline responsive repressor OtrR, operator otrO, and promoter otrBp from Streptomyces rimosus, were selected de novo and characterized in vivo and in vitro. OtrR showed strong affinity to otrO (KD = 1.7 × 10(-10) M) and oxytetracycline induced dissociation of the OtrR/DNA complex in a concentration-dependent manner. On the basis of these genetic parts, a synthetic inducible expression system Potr* was optimized. Induction of Potr* with 0.01-4 μM of oxytetracycline triggered a wide-range expression level of gfp reporter gene in different Streptomyces species. Benchmarking Potr* against the widely used constitutive promoters ermE* and kasOp* revealed greatly enhanced levels of expression when Potr* was fully induced. Finally, Potr* was used as a tool to activate and optimize the expression of the silent jadomycin biosynthetic gene cluster in Streptomyces venezuelae. Altogether, the synthetic Potr* presents a new versatile tool for fine-tuning gene expression in streptomycetes.

Degradation of anionic surfactants during drying of UASBR sludges on sand drying beds.

PubMed

Mungray, Arvind Kumar; Kumar, Pradeep

2008-09-01

Anionic surfactant (AS) concentrations in wet up-flow anaerobic sludge blanket reactor (UASBR) sludges from five sewage treatment plants (STPs) were found to range from 4480 to 9,233 mg kg(-1)dry wt. (average 7,347 mg kg(-1)dry wt.) over a period of 18 months. After drying on sand drying beds (SDBs), AS in dried-stabilized sludges averaged 1,452 mg kg(-1)dry wt., a reduction of around 80%. The kinetics of drying followed simple first-order reduction of moisture with value of drying constant (k(d))=0.051 d(-1). Reduction of AS also followed first-order kinetics. AS degradation rate constant (k(AS)) was found to be 0.034 d(-1) and half-life of AS as 20 days. The order of rates of removal observed was k(d)>k(AS)>k(COD)>k(OM) (drying >AS degradation>COD reduction>organic matter reduction). For the three applications of dried-stabilized sludges (soil, agricultural soil, grassland), values of risk quotient (RQ) were found to be <1, indicating no risk.

Latvian Waste Management Modelling in View of Environmental Impact Reduction / Latvijas Atkritumu SAIMNIECĪBAS ATTĪSTĪBA un TĀS RADĪTĀS Ietekmes UZ Vidi SAMAZINĀŠANAS MODELĒŠANA

NASA Astrophysics Data System (ADS)

Teibe, I.; Bendere, R.; Arina, D.

2013-12-01

In the work, the life-cycle assessment approach is applied to the planning of waste management development in a seaside region (Piejūra) using the Waste Management Planning System (WAMPS) program. In Latvia, the measures to be taken for the climate change mitigation are of utmost importance - especially as related to the WM performance, since a disposal of biodegradable waste presents the primary source of GHG emissions. To reduce the amount of such waste is therefore one of the most significant goals in the State WM plan for 2013-2020, whose adoption is the greatest challenge for municipalities. The authors analyse seven models which involve widely employed biomass processing methods, are based on experimental data and intended for minimising the direct disposal of organic mass at the solid waste landfills. The numerical results obtained evidence that the thermal or biotechnological treatment of organic waste substantially reduces the negative environmental impact of WM practices - by up to 6% as compared with the currently existing. Klimata pārmaiņu samazināšanas pasākumi Latvijā atkritumu saimniecības sektorā ir īpaši svarīgi. jo bioloģiski sadalāmo atkritumu apglabāšana ir viens no būtiskākajiem SEG emisiju avotiem valstī. Pētījumā modelēti virkne sadzīves atkritumu apsaimniekošanas modeļi. kas ietver plašāk izmantotās biomasas pārstrādes metodes un samazina tiešu organiskās masas apglabāšanu cieto sadzīves atkritumu poligonos. Atkritumu apsaimniekošanas modeļu radītās vides ietekmes novērtēšanai izmantota WAMPS (Waste Management Planning System) programma, kas balstīta uz atkritumu apsaimniekošanas procesu dzīves cikla novērtējumu vienā no desmit Latvijas atkritumu apsaimniekošanas reģioniem - Piejūra. Iegūtie kvantitatīvie rezultāti norāda. ka organiskās atkritumu masas pārstrāde un stabilizēšana, izmantojot biotehnoloģijas vai termisko pārstrādi, būtiski samazina atkritumu apsaimniekošanas radīto negatīvo vides ietekmi. līdz pat 6% attiecībā pret esošās atkritumu saimniecības vides ietekmi.

Why the Healing Gods Are Twins

PubMed Central

Hankoff, Leon D.

1977-01-01

The association of twins with health-giving powers is widespread in mythology, folklore, and religion. The Ashvins of the Rig-Veda, the classical Dioscuri, and the early Christian saints Cosmos and Damian are among the many examples of twins divinely empowered in the area of health and fertility. A characteristic set of attributes of twins recurs in different mythologies of wide distribution. In addition to healing, divine twins are often empowered with the ability to revive the dead, increase the fertility of man, animals, and crops, influence the weather, predict the future, and insure victory in battle. In some traditional societies these special attributes are thought to extend to all of the twins and their parents in the tribe. Ancient and primitive societies supposed that the birth of twins was associated with divine influence, the mother having been visited or otherwise affected by supernatural powers. A frequent explanation was that twins were the result of superfetation, a divine impregnation occurring along with that by the lawful husband. The specific powers of divine twins appear to be a reflection of the particular form of origin of twins through divine interference with the fertilization process. The twins thus share some of the powers of the divine parent, particularly those pertaining to fertility. Their dual paternity and its inherent competition is related to their martial interests as well as their ability to resolve ambivalent or ambiguous situations and predict outcomes. PMID:560764

Why the healing gods are twins.

PubMed

Hankoff, L D

1977-01-01

The association of twins with health-giving powers is widespread in mythology, folklore, and religion. The Ashvins of the Rig-Veda, the classical Dioscuri, and the early Christian saints Cosmos and Damian are among the many examples of twins divinely empowered in the area of health and fertility. A characteristic set of attributes of twins recurs in different mythologies of wide distribution. In addition to healing, divine twins are often empowered with the ability to revive the dead, increase the fertility of man, animals, and crops, influence the weather, predict the future, and insure victory in battle. In some traditional societies these special attributes are thought to extend to all of the twins and their parents in the tribe.Ancient and primitive societies supposed that the birth of twins was associated with divine influence, the mother having been visited or otherwise affected by supernatural powers. A frequent explanation was that twins were the result of superfetation, a divine impregnation occurring along with that by the lawful husband. The specific powers of divine twins appear to be a reflection of the particular form of origin of twins through divine interference with the fertilization process. The twins thus share some of the powers of the divine parent, particularly those pertaining to fertility. Their dual paternity and its inherent competition is related to their martial interests as well as their ability to resolve ambivalent or ambiguous situations and predict outcomes.

Synthesis, molecular structure, Hirshfeld surface, spectral investigations and molecular docking study of 3-(5-bromo-2-thienyl)-1-(4-fluorophenyl)-3-acetyl-2-pyrazoline (2) by DFT method

NASA Astrophysics Data System (ADS)

Sathish, M.; Meenakshi, G.; Xavier, S.; Sebastian, S.; Periandy, S.; Ahmad, NoorAisyah; Jamalis, Joazaizulfazli; Rosli, MohdMustaqim; Fun, Hoong-Kun

2018-07-01

The 3-(5-Bromo-2-thienyl)-1-(4-fluorophenyl)-3-acetyl-2-pyrazoline (2) (BTFA) was synthesized from condensation of thiophenechalcone (1) and hydrazine hydrate. The compound was characterized by FT-IR, 1H and 13C NMR. Crystal structure of this compound was determined using X-ray diffraction technique. The data of the geometry is compared with the optimized structure of the compound obtained using B3LYP functional with 6-311++G (d,p) basis set. The fundamental modes of vibrations are assigned using VEDA software with the PED assignments, and compared with data obtained from theoretical methods. The deviations are widely discussed and analyzed. The intermolecular interaction of the crystal structure was analyzed using Hirshfeld and fingerprint analysis. The chemical shift of the NMR for 13C and 1H are observed and computational data are computed using Gauge independent atomic orbital (GIAO) using B3LYP/6-311++G (d,p). The electronic and optical properties like absorption of wavelengths, excitation energy, dipole moment and frontier molecular orbital energies are computed with TD-SCF method using the above theoretical method. The antiviral nature of the molecule is also analyzed and the compound is docked in non-small cell lung cancer and human collapsin response mediator protein-1study exhibits its activity.

Experimental FT-IR, Laser-Raman and DFT spectroscopic analysis of a potential chemotherapeutic agent 6-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile.

PubMed

Sert, Yusuf; Al-Turkistani, Abdulghafoor A; Al-Deeb, Omar A; El-Emam, Ali A; Ucun, Fatih; Çırak, Çağrı

2014-01-01

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized potential chemotherapeutic agent namely, 6-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile have been investigated. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09 W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with the results in the literature. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and depicted. Copyright © 2013 Elsevier B.V. All rights reserved.

Molecular structure and vibrational study of diprotonated guanazolium using DFT calculations and FT-IR and FT-Raman spectroscopies.

PubMed

Guennoun, L; Zaydoun, S; El Jastimi, J; Marakchi, K; Komiha, N; Kabbaj, O K; El Hajji, A; Guédira, F

2012-11-01

The purpose of this manuscript is to discuss our investigations of diprotonated guanazolium chloride using vibrational spectroscopy and quantum chemical methods. The solid phase FT-IR and FT-Raman spectra were recorded in the regions 4000-400cm(-1) and 3600-50cm(-1) respectively, and the band assignments were supported by deuteration effects. Different sites of diprotonation have been theoretically examined at the B3LYP/6-31G level. The results of energy calculations show that the diprotonation process occurs with the two pyridine-like nitrogen N2 and N4 of the triazole ring. The molecular structure, harmonic vibrational wave numbers, infrared intensities and Raman activities were calculated for this form by DFT/B3LYP methods, using a 6-31G basis set. Both the optimized geometries and the theoretical and experimental spectra for diprotonated guanazolium under a stable form are compared with theoretical and experimental data of the neutral molecule reported in our previous work. This comparison reveals that the diprotonation occurs on the triazolic nucleus, and provide information about the hydrogen bonding in the crystal. The scaled vibrational wave number values of the diprotonated form are in close agreement with the experimental data. The normal vibrations were characterized in terms of potential energy distribution (PED) using the VEDA 4 program. Copyright © 2012 Elsevier B.V. All rights reserved.

Synthesis and structural study on (1E,2E,1'E,2'E)-3,3'-bis[(4-bromophenyl)-3,3'-(4-methy-1,2-phenylene diimine)] acetaldehyde dioxime: A combined experimental and theoretical study

NASA Astrophysics Data System (ADS)

Topal, T.; Kart, H. H.; Tunay Taşlı, P.; Karapınar, E.

2015-06-01

Tetradentate (1E,2E,1'E,2'E)-3,3'-bis[(4-bromophenyl)-3,3'-(4-methy-1,2-phenylene diimine)] acetaldehyde dioxime which possess N4 donor sets derived from the condensation of isonitroso- p-bromoacetophenone and 3,4-diaminotoluene are synthesized and characterized. The characterization of tetradentate Schiff base ligand has been deduced from LC-MS, FTIR, 13C and 1H NMR spectra and elemental analysis. Furthermore, the molecular geometry, infrared and NMR spectra of the title molecule in the ground state have been calculated by using the quantum chemical computational methods such as density functional theory (DFT) and ab initio Hartree-Fock (HF) methods with the 6-31G(d) and 6-311G(d) basis sets. The computed bond lengths and bond angles by using the both methods show the good agreement with each other. Moreover, the vibrational frequencies have been calculated and the scaled values have been compared with the experimental FTIR spectroscopic data. Assignments of the vibrational modes are made on the basis of potential energy distribution (PED) calculated from by using VEDA program. The correlations between the observed and calculated frequencies are in good agreement with each other as well as the correlation of the NMR data.

Vibrational spectroscopy investigation using M06-2X and B3LYP methods analysis on the structure of 2-Trifluoromethyl-10H-benzo[4,5]-imidazo[1,2-a]pyrimidin-4-one.

PubMed

Sert, Yusuf; Mahendra, M; Chandra; Shivashankar, K; Puttaraju, K B; Doğan, H; Çırak, Çagrı; Ucun, Fatih

2014-07-15

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized bioactive agent namely, 2-Trifluoromethyl-10H-benzo[4,5]-imidazo[1,2-a]pyrimidin-4-one (TIP) have been investigated. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and the optimized geometric parameters (bond lengths and bond angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

Synthesis, characterization and vibrational spectra analysis of ethyl (2Z)-2-(2-amino-4-oxo-1,3-oxazol-5(4H)-ylidene)-3-oxo-3-phenylpropanoate.

PubMed

Kıbrız, Ibrahim Evren; Sert, Yusuf; Saçmacı, Mustafa; Sahin, Ertan; Yıldırım, Ismail; Ucun, Fatih

2013-10-01

In the present study, the experimental and theoretical vibrational spectra of ethyl (2Z)-2-(2-amino-4-oxo-1,3-oxazol-5(4H)-ylidene)-3-oxo-3-phenylpropanoate (AOX) were investigated. The experimental FT-IR (400-4000 cm(-1)) and Laser-Raman spectra (100-4000 cm(-1)) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths, bond angles and torsion angles) were calculated using ab initio Hartree Fock (HF), Density Functional Theory (B3LYP and B3PW91) methods with 6-311++G(d,p) basis set by Gaussian 03 program, for the first time. The computed values of frequencies are scaled using a suitable scale factor to yield good coherence with the observed values. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. The theoretical optimized geometric parameters and vibrational frequencies were compared with the corresponding experimental X-ray diffraction data, and they were seen to be in a good agreement with each other. The hydrogen bonding geometry of the molecule was also simulated to evaluate the effect of intermolecular hydrogen bonding on the vibrational frequencies. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were found. Published by Elsevier B.V.

Synthesis, characterization and vibrational spectra analysis of ethyl (2Z)-2-(2-amino-4-oxo-1,3-oxazol-5(4H)-ylidene)-3-oxo-3-phenylpropanoate

NASA Astrophysics Data System (ADS)

Kıbrız, İbrahim Evren; Sert, Yusuf; Saçmacı, Mustafa; Şahin, Ertan; Yıldırım, İsmail; Ucun, Fatih

2013-10-01

In the present study, the experimental and theoretical vibrational spectra of ethyl (2Z)-2-(2-amino-4-oxo-1,3-oxazol-5(4H)-ylidene)-3-oxo-3-phenylpropanoate (AOX) were investigated. The experimental FT-IR (400-4000 cm-1) and Laser-Raman spectra (100-4000 cm-1) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths, bond angles and torsion angles) were calculated using ab initio Hartree Fock (HF), Density Functional Theory (B3LYP and B3PW91) methods with 6-311++G(d,p) basis set by Gaussian 03 program, for the first time. The computed values of frequencies are scaled using a suitable scale factor to yield good coherence with the observed values. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. The theoretical optimized geometric parameters and vibrational frequencies were compared with the corresponding experimental X-ray diffraction data, and they were seen to be in a good agreement with each other. The hydrogen bonding geometry of the molecule was also simulated to evaluate the effect of intermolecular hydrogen bonding on the vibrational frequencies. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were found.

Computational and spectral studies of 6-phenylazo-3-(p-tolyl)-2H-chromen-2-one

NASA Astrophysics Data System (ADS)

Manimekalai, A.; Vijayalakshmi, N.

2015-02-01

6-Phenylazo-3-(p-tolyl)-2H-chromen-2-one 4 was prepared and characterized by IR, 1H, and 13C NMR spectral studies. The optimized structure of the chromen-2-one 4 was investigated by the Gaussian 03 B3LYP density functional method calculations at 6-31G(d,p) basis set. The gauge-independent atomic orbital (GIAO) 13C and 1H chemical shift calculations for the synthesized chromen-2-one in CDCl3 were also made by the same method. The computed IR frequencies of the chromen-2-one and the corresponding vibrational assignments were analyzed by means of potential energy distribution (PED%) calculation using vibrational energy distribution analysis (VEDA) program. The first order hyperpolarizability (βtot), polarizability (α) and dipole moment (μ) were calculated using 6-311G(d,p) basis set and the nonlinear optical (NLO) properties are also addressed theoretically. Stability of the chromen-2-one 4 molecule has been analyzed by calculating the intramolecular charge transfer using natural bond order (NBO) analysis. The molecular electrostatic potentials, HOMO-LUMO energy gap and geometrical parameters were also computed. Topological properties of the electronic charge density in chromen-2-one 4 were analyzed employing the Bader's Atoms in Molecule (AIM) theory which indicated the presence of intramolecular hydrogen bond in the molecule.

DFT calculation and vibrational spectroscopic studies of 2-(tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine.

PubMed

Premkumar, S; Jawahar, A; Mathavan, T; Kumara Dhas, M; Sathe, V G; Milton Franklin Benial, A

2014-08-14

The molecular structure of 2-(tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine (BABP) was optimized by the DFT/B3LYP method with 6-311G (d,p), 6-311++G (d,p) and cc-pVTZ basis sets using the Gaussian 09 program. The most stable optimized structure of the molecule was predicted by the DFT/B3LYP method with cc-pVTZ basis set. The vibrational frequencies, Mulliken atomic charge distribution, frontier molecular orbitals and thermodynamical parameters were calculated. These calculations were done at the ground state energy level of BABP without applying any constraint on the potential energy surface. The vibrational spectra were experimentally recorded using Fourier Transform-Infrared (FT-IR) and micro-Raman spectrometer. The computed vibrational frequencies were scaled by scale factors to yield a good agreement with observed experimental vibrational frequencies. The complete theoretically calculated and experimentally observed vibrational frequencies were assigned on the basis of Potential Energy Distribution (PED) calculation using the VEDA 4.0 program. The vibrational modes assignments were performed by using the animation option of GaussView 05 graphical interface for Gaussian program. The Mulliken atomic charge distribution was calculated for BABP molecule. The molecular reactivity and stability of BABP were also studied by frontier molecular orbitals (FMOs) analysis. Copyright © 2014 Elsevier B.V. All rights reserved.

Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of 4-chlorobenzothioamide.

PubMed

Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

2013-09-01

In the present work, the experimental and theoretical vibrational spectra of 4-chlorobenzothioamide were investigated. The FT-IR (400-4000 cm(-1)) and μ-Raman spectra (100-4000 cm(-1)) of 4-chlorobenzothioamide in the solid phase were recorded. The geometric parameters (bond lengths and bond angles), vibrational frequencies, Infrared and Raman intensities of the title molecule in the ground state were calculated using ab initio Hartree-Fock and density functional theory (B3LYP) methods with the 6-311++G(d,p) basis set for the first time. The optimized geometric parameters and the theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data and with the results found in the literature. The vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of 4-chlorobenzothioamide was also simulated to evaluate the effect of intermolecular hydrogen bonding on the vibrational frequencies. It was observed that the N-H stretching modes shifted to lower frequencies, while the in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular N-H···S hydrogen bond. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and diagrams were presented. Copyright © 2013 Elsevier B.V. All rights reserved.

Vibrational spectroscopy investigation using M06-2X and B3LYP methods analysis on the structure of 2-Trifluoromethyl-10H-benzo[4,5]-imidazo[1,2-a]pyrimidin-4-one

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Mahendra, M.; Chandra; Shivashankar, K.; Puttaraju, K. B.; Doğan, H.; Çırak, Çagrı; Ucun, Fatih

2014-07-01

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized bioactive agent namely, 2-Trifluoromethyl-10H-benzo[4,5]-imidazo[1,2-a]pyrimidin-4-one (TIP) have been investigated. The experimental FT-IR (4000-400 cm-1) and Laser-Raman spectra (4000-100 cm-1) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and the optimized geometric parameters (bond lengths and bond angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations.

Vibrational spectroscopic and DFT calculation studies of 2-amino-7-bromo-5-oxo-[1]benzopyrano [2,3-b]pyridine-3 carbonitrile

NASA Astrophysics Data System (ADS)

Premkumar, S.; Jawahar, A.; Mathavan, T.; Kumara Dhas, M.; Milton Franklin Benial, A.

2015-03-01

The vibrational spectra of 2-amino-7-bromo-5-oxo-[1]benzopyrano [2,3-b]pyridine-3 carbonitrile were recorded using fourier transform-infrared and fourier transform-Raman spectrometer. The optimized structural parameters, vibrational frequencies, Mulliken atomic charge distribution, frontier molecular orbitals, thermodynamic properties, temperature dependence of thermodynamic parameters, first order hyperpolarizability and natural bond orbital calculations of the molecule were performed using the Gaussian 09 program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using the VEDA 4.0 program. The calculated first order hyperpolarizability of ABOBPC molecule was obtained as 6.908 × 10-30 issue, which was 10.5 times greater than urea. The nonlinear optical activity of the molecule was also confirmed by the frontier molecular orbitals and natural bond orbital analysis. The frontier molecular orbitals analysis shows that the lower energy gap of the molecule, which leads to the higher value of first order hyperpolarizability. The natural bond orbital analysis indicates that the nonlinear optical activity of the molecule arises due to the π → π∗ transitions. The Mulliken atomic charge distribution confirms the presence of intramolecular charge transfer within the molecule. The reactive site of the molecule was predicted from the molecular electrostatic potential contour map. The values of thermo dynamic parameters were increasing with increasing temperature.

FT-IR, FT-Raman, NMR spectra, density functional computations of the vibrational assignments (for monomer and dimer) and molecular geometry of anticancer drug 7-amino-2-methylchromone

NASA Astrophysics Data System (ADS)

Mariappan, G.; Sundaraganesan, N.

2014-04-01

Vibrational assignments for the 7-amino-2-methylchromone (abbreviated as 7A2MC) molecule using a combination of experimental vibrational spectroscopic measurements and ab initio computational methods are reported. The optimized geometry, intermolecular hydrogen bonding, first order hyperpolarizability and harmonic vibrational wavenumbers of 7A2MC have been investigated with the help of B3LYP density functional theory method. The calculated molecular geometry parameters, the theoretically computed vibrational frequencies for monomer and dimer and relative peak intensities were compared with experimental data. DFT calculations using the B3LYP method and 6-31 + G(d,p) basis set were found to yield results that are very comparable to experimental IR and Raman spectra. Detailed vibrational assignments were performed with DFT calculations and the potential energy distribution (PED) obtained from the Vibrational Energy Distribution Analysis (VEDA) program. Natural Bond Orbital (NBO) study revealed the characteristics of the electronic delocalization of the molecular structure. 13C and 1H NMR spectra have been recorded and 13C and 1H nuclear magnetic resonance chemical shifts of the molecule have been calculated using the gauge independent atomic orbital (GIAO) method. Furthermore, All the possible calculated values are analyzed using correlation coefficients linear fitting equation and are shown strong correlation with the experimental data.

Computational and spectral studies of 6-phenylazo-3-(p-tolyl)-2H-chromen-2-one.

PubMed

Manimekalai, A; Vijayalakshmi, N

2015-02-05

6-Phenylazo-3-(p-tolyl)-2H-chromen-2-one 4 was prepared and characterized by IR, (1)H, and (13)C NMR spectral studies. The optimized structure of the chromen-2-one 4 was investigated by the Gaussian 03 B3LYP density functional method calculations at 6-31G(d,p) basis set. The gauge-independent atomic orbital (GIAO) (13)C and (1)H chemical shift calculations for the synthesized chromen-2-one in CDCl3 were also made by the same method. The computed IR frequencies of the chromen-2-one and the corresponding vibrational assignments were analyzed by means of potential energy distribution (PED%) calculation using vibrational energy distribution analysis (VEDA) program. The first order hyperpolarizability (βtot), polarizability (α) and dipole moment (μ) were calculated using 6-311G(d,p) basis set and the nonlinear optical (NLO) properties are also addressed theoretically. Stability of the chromen-2-one 4 molecule has been analyzed by calculating the intramolecular charge transfer using natural bond order (NBO) analysis. The molecular electrostatic potentials, HOMO-LUMO energy gap and geometrical parameters were also computed. Topological properties of the electronic charge density in chromen-2-one 4 were analyzed employing the Bader's Atoms in Molecule (AIM) theory which indicated the presence of intramolecular hydrogen bond in the molecule. Copyright © 2014 Elsevier B.V. All rights reserved.

Molecular structure, vibrational spectra, AIM, HOMO-LUMO, NBO, UV, first order hyperpolarizability, analysis of 3-thiophenecarboxylic acid monomer and dimer by Hartree-Fock and density functional theory

NASA Astrophysics Data System (ADS)

Issaoui, Noureddine; Ghalla, Houcine; Muthu, S.; Flakus, H. T.; Oujia, Brahim

2015-02-01

In this work, the molecular structure, harmonic vibrational frequencies, UV, NBO and AIM of 3-thiophenecarboxilic acid (abbreviated as 3-TCA) monomer and dimer has been investigated. The FT-IR and FT-Raman spectra were recorded. The ground-state molecular geometry and vibrational frequencies have been calculated by using the Hartree-Fock (HF) and density functional theory (DFT)/B3LYP methods and 6-311++G(d,p) as a basis set. The fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with VEDA program. Comparison of the observed fundamental vibrational frequencies of 3-TCA with calculated results by HF and DFT methods indicates that B3LYP is better to HF method for molecular vibrational problems. The difference between the observed and scaled wavenumber values is very small. The theoretically predicted FT-IR and FT-Raman spectra of the title compound have been constructed. A study on the Mulliken atomic charges, the electronic properties were performed by time-dependent DFT (TD-DFT) approach, frontier molecular orbitals (HOMO-LUMO), molecular electrostatic potential (MEP) and thermodynamic properties have been performed. The electric dipole moment (μ) and the first hyperpolarizability (β) values of the investigated molecule have been also computed.

Use of vibrational spectroscopy to study 4-benzyl-3-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione: A combined theoretical and experimental approach

NASA Astrophysics Data System (ADS)

Sert, Yusuf; El-Emam, Ali A.; Al-Abdullah, Ebtehal S.; Al-Tamimi, Abdul-Malek S.; Çırak, Çağrı; Ucun, Fatih

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized potential anti-inflammatory agent namely, 4-benzyl-3-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione have been investigated. The experimental FT-IR (4000-400 cm-1) and Laser-Raman spectra (4000-100 cm-1) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and the optimized geometric parameters (bond lengths, bond angles and dihedral angles) have been calculated using density functional theory methods (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: the highly parameterized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software program. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations.

Molecular structure and vibrational study of diprotonated guanazolium using DFT calculations and FT-IR and FT-Raman spectroscopies

NASA Astrophysics Data System (ADS)

Guennoun, L.; Zaydoun, S.; El jastimi, J.; Marakchi, K.; Komiha, N.; Kabbaj, O. K.; El Hajji, A.; Guédira, F.

2012-11-01

The purpose of this manuscript is to discuss our investigations of diprotonated guanazolium chloride using vibrational spectroscopy and quantum chemical methods. The solid phase FT-IR and FT-Raman spectra were recorded in the regions 4000-400 cm-1 and 3600-50 cm-1 respectively, and the band assignments were supported by deuteration effects. Different sites of diprotonation have been theoretically examined at the B3LYP/6-31G∗ level. The results of energy calculations show that the diprotonation process occurs with the two pyridine-like nitrogen N2 and N4 of the triazole ring. The molecular structure, harmonic vibrational wave numbers, infrared intensities and Raman activities were calculated for this form by DFT/B3LYP methods, using a 6-31G∗ basis set. Both the optimized geometries and the theoretical and experimental spectra for diprotonated guanazolium under a stable form are compared with theoretical and experimental data of the neutral molecule reported in our previous work. This comparison reveals that the diprotonation occurs on the triazolic nucleus, and provide information about the hydrogen bonding in the crystal. The scaled vibrational wave number values of the diprotonated form are in close agreement with the experimental data. The normal vibrations were characterized in terms of potential energy distribution (PED) using the VEDA 4 program.

Density functional theory analysis and molecular docking evaluation of 1-(2, 5-dichloro-4-sulfophenyl)-3-methyl-5-pyrazolone as COX2 inhibitor against inflammatory diseases

NASA Astrophysics Data System (ADS)

Kavitha, T.; Velraj, G.

2017-08-01

The molecular structure of 1-(2, 5-Dichloro-4-Sulfophenyl)-3-Methyl-5-Pyrazolone (DSMP) was optimized using DFT/B3LYP/6-31++G(d,p) level and its corresponding experimental as well as theoretical FT-IR, FT-Raman vibrational frequencies and UV-Vis spectral analysis were carried out. The vibrational assignments and total energy distributions of each vibration were presented with the aid of Veda 4xx software. The molecular electrostatic potential, HOMO-LUMO energies, global and local reactivity descriptors and natural bond orbitals were analyzed in order to find the most possible reactive sites of the molecule and it was found that DSMP molecule possess enhanced nucleophilic activity. One of the common known COX2 inhibitor, celecoxib (CXB) was also found to exhibit similar reactivity properties and hence DSMP was also expected to inhibit COX enzymes. In order to detect the COX inhibition nature of DSMP, molecular docking analysis was carried out with the help of Autodock software. For that, the optimized structure was in turn used for docking DSMP with COX enzymes. The binding energy scores and inhibitory constant values reveal that the DSMP molecule possess good binding affinity and low inhibition constant towards COX2 enzyme and hence it can be used as an anti-inflammatory drug after carrying out necessary biological tests.

Molecular structure, vibrational spectra, AIM, HOMO-LUMO, NBO, UV, first order hyperpolarizability, analysis of 3-thiophenecarboxylic acid monomer and dimer by Hartree-Fock and density functional theory.

PubMed

Issaoui, Noureddine; Ghalla, Houcine; Muthu, S; Flakus, H T; Oujia, Brahim

2015-02-05

In this work, the molecular structure, harmonic vibrational frequencies, UV, NBO and AIM of 3-thiophenecarboxilic acid (abbreviated as 3-TCA) monomer and dimer has been investigated. The FT-IR and FT-Raman spectra were recorded. The ground-state molecular geometry and vibrational frequencies have been calculated by using the Hartree-Fock (HF) and density functional theory (DFT)/B3LYP methods and 6-311++G(d,p) as a basis set. The fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with VEDA program. Comparison of the observed fundamental vibrational frequencies of 3-TCA with calculated results by HF and DFT methods indicates that B3LYP is better to HF method for molecular vibrational problems. The difference between the observed and scaled wavenumber values is very small. The theoretically predicted FT-IR and FT-Raman spectra of the title compound have been constructed. A study on the Mulliken atomic charges, the electronic properties were performed by time-dependent DFT (TD-DFT) approach, frontier molecular orbitals (HOMO-LUMO), molecular electrostatic potential (MEP) and thermodynamic properties have been performed. The electric dipole moment (μ) and the first hyperpolarizability (β) values of the investigated molecule have been also computed. Copyright © 2014 Elsevier B.V. All rights reserved.

Use of vibrational spectroscopy to study 4-benzyl-3-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione: A combined theoretical and experimental approach.

PubMed

Sert, Yusuf; El-Emam, Ali A; Al-Abdullah, Ebtehal S; Al-Tamimi, Abdul-Malek S; Cırak, Cağrı; Ucun, Fatih

2014-05-21

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized potential anti-inflammatory agent namely, 4-benzyl-3-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione have been investigated. The experimental FT-IR (4000-400cm(-1)) and Laser-Raman spectra (4000-100cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and the optimized geometric parameters (bond lengths, bond angles and dihedral angles) have been calculated using density functional theory methods (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: the highly parameterized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software program. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

Experimental (FT-IR, NMR and UV) and theoretical (M06-2X and DFT) investigation, and frequency estimation analyses on (E)-3-(4-bromo-5-methylthiophen-2-yl)acrylonitrile.

PubMed

Sert, Yusuf; Balakit, Asim A; Öztürk, Nuri; Ucun, Fatih; El-Hiti, Gamal A

2014-10-15

The spectroscopic properties of (E)-3-(4-bromo-5-methylthiophen-2-yl)acrylonitrile have been investigated by FT-IR, UV, (1)H and (13)C NMR techniques. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parameterized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 03 software, for the first time. The assignments of the vibrational frequencies have been carried out by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies were in good agreement with the corresponding experimental data, and with the results in the literature. (1)H and (13)C NMR chemical shifts were calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, oscillator strength wavelengths were performed by B3LYP methods. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and depicted. Copyright © 2014 Elsevier B.V. All rights reserved.

Hepatitis B virus surface antigen and anti-hepatitis C virus rapid tests underestimate hepatitis prevalence among HIV-infected patients.

PubMed

Hønge, Bl; Jespersen, S; Medina, C; Té, Ds; da Silva, Zj; Ostergaard, L; Laursen, Al; Wejse, C; Krarup, H; Erikstrup, C

2014-10-01

In the case of coinfection with HIV and hepatitis B virus (HBV) and/or hepatitis C virus (HCV), hepatic disease progression is often accelerated, with higher rates of liver cirrhosis and liver-related mortality. We aimed to evaluate the performance of the rapid tests used routinely to detect HBV surface antigen (HBsAg) and anti-HCV among HIV-infected patients in Guinea-Bissau. Blood samples from HIV-infected patients in Guinea-Bissau were stored after testing for HBsAg and anti-HCV with rapid tests. Samples were subsequently re-tested for HBsAg and anti-HCV in Denmark. Two rapid tests were used in Guinea-Bissau: HBsAg Strip Ref 2034 (VEDA.LAB, Alençon, France; sensitivity 62.3%; specificity 99.2%) and HEPA-SCAN (Bhat Bio-Tech, Bangalore, India; sensitivity 57.1%; specificity 99.7%). In the two tests the ability to obtain the correct outcome depended on the antigen and antibody concentrations, respectively. Sex, age, CD4 cell count and antiretroviral therapy status did not differ between false negative and true positive samples in either of the tests. The study is limited by a low number of anti-HCV positive samples. New diagnostic rapid tests should always be evaluated in the setting in which they will be used before implementation. © 2014 British HIV Association.

The biomolecule, 2-[(2-methoxyl)sulfanyl]-4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile: FT-IR, Laser-Raman spectra and DFT.

PubMed

Sert, Yusuf; El-Emam, Ali A; Al-Deeb, Omar A; Al-Turkistani, Abdulghafoor A; Ucun, Fatih; Cırak, Cağrı

2014-05-21

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized potential chemotherapeutic agent namely, 2-[(2-methoxyl)sulfanyl]-4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile have been investigated. The experimental FT-IR (4000-400cm(-1)) and Laser-Raman spectra (4000-100cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with the results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

Vibrational spectroscopy (FT-IR and Laser-Raman) investigation, and computational (M06-2X and B3LYP) analysis on the structure of 4-(3-fluorophenyl)-1-(propan-2-ylidene)-thiosemicarbazone.

PubMed

Sert, Yusuf; Miroslaw, Barbara; Çırak, Çağrı; Doğan, Hatice; Szulczyk, Daniel; Struga, Marta

2014-07-15

In this study, the experimental and theoretical vibrational spectral analysis of 4-(3-fluorophenyl)-1-(propan-2-ylidene)-thiosemicarbazone have been carried out. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) have been recorded for the solid state samples. The theoretical vibrational frequencies and the optimized geometric parameters (bond lengths and angles) have been calculated for gas phase using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set. The diversity in molecular geometry of fluorophenyl substituted thiosemicarbazones has been discussed based on the X-ray crystal structure reports and theoretical calculation results from the literature. The assignments of the vibrational frequencies have been done on the basis of potential energy distribution (PED) analysis by using VEDA4 software. A good correlation was found between the computed and experimental geometric and vibrational data. In addition, the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbital energy levels and other related molecular energy values of the compound have been determined using the same level of theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

Synthetic control and empirical prediction of redox potentials for Co 4O 4 cubanes over a 1.4 V range: implications for catalyst design and evaluation of high-valent intermediates in water oxidation

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

Nguyen, Andy I.; Wang, Jianing; Levine, Daniel S.

The oxo-cobalt cubane unit [Co 4O 4] is of interest as a homogeneous oxygen-evolution reaction (OER) catalyst, and as a functional mimic of heterogeneous cobalt oxide OER catalysts. The synthesis of several new cubanes allows evaluation of redox potentials for the [Co 4O 4] cluster, which are highly sensitive to the ligand environment and span a remarkable range of 1.42 V. The [Co III 4O 4] 4+/[Co III 3Co IVO 4 ]5+ and [Co III 3Co IVO 4] 5+/[Co III 2Co IV 2O 4] 6+ redox potentials are reliably predicted by the pKas of the ligands. Hydrogen bonding is alsomore » shown to significantly raise the redox potentials, by ~500 mV. The potential-p K a correlation is used to evaluate the feasibility of various proposed OER catalytic intermediates, including high-valent Co-oxo species. The synthetic methods and structure–reactivity relationships developed by these studies should better guide the design of new cubane-based OER catalysts.« less

Influence of affinity on antibody determination in microtiter ELISA systems

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

Peterman, J.H.; Voss, E.W. Jr.; Butler, J.E.

1986-03-01

Theoretically, all immunoassays are affinity (Ka) dependent when the product of the antibody (Ab) Ka and the free epitope concentration is less than 10. Thus, the degree of dependence on Ka depends on the concentration of available antigen in the system. The authors examined the binding of /sup 125/I-anti-fluorescein (a-FLU) monoclonal antibodies of different affinities to FLU-gelatin adsorbed on Immunlon 2 microtiter plates. Data obtained were in general agreement with our theoretical predictions; the percent of /sup 125/I-a-FLU which bound correlated with Ka, as did the shape of the titration curves. Measurement of 5 a-FLU monoclonals by the ELISA showedmore » that the determination of Ab concentrations depends on the FLU-gelatin concentration, epitope density, and on the relationship between the Kas of test samples and the reference standard Ab preparation. Thus the ELISA is Ka dependent and should not be used routinely to estimate the absolute amount to Ab in unknown samples. However, the Ka dependency of the ELISA might provide a convenient assay for the estimation of the relative functional Ka (rfKa) of antibody preparations.« less

Effect of Circuit Inductance on Ceramics Joining by Titanium Foil Explosion

NASA Astrophysics Data System (ADS)

Takada, Yoshihiro; Takaki, Koichi; Itagaki, Minoru; Mukaigawa, Seiji; Fujiwara, Tamiya; Ohshima, Shuzo; Takahashi, Ikuo; Kuwashima, Takayuki

This article describes the influences of circuit inductance on alumina (Al2O3) tile joining using explosive titanium foil. Several kAs pulse current was supplied from 8.28 µF storage capacitor to the 50 µm thickness titanium foil which was sandwiched between the Al2O3 tiles with pressure of 8.3 MPa. The temperature of the foil was rapidly increased owing to ohmic heating with the large current, and then the foil was liquefied and vaporized. The Al2O3 tiles were successfully bonded when the input energy to the titanium foil was higher than the energy required for the foil vaporization. The bonding strength increases with increasing the energy input to the foil. However, the foil explosion cracked the tiles when the input energy exceeds a critical value. Increasing the circuit inductance from 1.13 µH to 64.8 µH, the critical energy of tile cracking increase from 160 J to 507 J, respectively. the maximum bonding strength of 330 kg was obtained when the circuit inductance was 21.8 µH. An investigation of the interfacial structure of the joints using electron probe micro-analysis revealed that distinct reaction areas existed in the interlayer.

Synthetic control and empirical prediction of redox potentials for Co 4O 4 cubanes over a 1.4 V range: implications for catalyst design and evaluation of high-valent intermediates in water oxidation

DOE PAGES

Nguyen, Andy I.; Wang, Jianing; Levine, Daniel S.; ...

2017-04-07

The oxo-cobalt cubane unit [Co 4O 4] is of interest as a homogeneous oxygen-evolution reaction (OER) catalyst, and as a functional mimic of heterogeneous cobalt oxide OER catalysts. The synthesis of several new cubanes allows evaluation of redox potentials for the [Co 4O 4] cluster, which are highly sensitive to the ligand environment and span a remarkable range of 1.42 V. The [Co III 4O 4] 4+/[Co III 3Co IVO 4 ]5+ and [Co III 3Co IVO 4] 5+/[Co III 2Co IV 2O 4] 6+ redox potentials are reliably predicted by the pKas of the ligands. Hydrogen bonding is alsomore » shown to significantly raise the redox potentials, by ~500 mV. The potential-p K a correlation is used to evaluate the feasibility of various proposed OER catalytic intermediates, including high-valent Co-oxo species. The synthetic methods and structure–reactivity relationships developed by these studies should better guide the design of new cubane-based OER catalysts.« less

Spectral and structural studies of the anti-cancer drug Flutamide by density functional theoretical method

NASA Astrophysics Data System (ADS)

Mariappan, G.; Sundaraganesan, N.

2014-01-01

A comprehensive screening of the more recent DFT theoretical approach to structural analysis is presented in this section of theoretical structural analysis. The chemical name of 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-propanamide is usually called as Flutamide (In the present study it is abbreviated as FLT) and is an important and efficacious drug in the treatment of anti-cancer resistant. The molecular geometry, vibrational spectra, electronic and NMR spectral interpretation of Flutamide have been studied with the aid of density functional theory method (DFT). The vibrational assignments of the normal modes were performed on the basis of the PED calculations using the VEDA 4 program. Comparison of computational results with X-ray diffraction results of Flutamide allowed the evaluation of structure predictions and confirmed B3LYP/6-31G(d,p) as accurate for structure determination. Application of scaling factors for IR and Raman frequency predictions showed good agreement with experimental values. This is supported the assignment of the major contributors of the vibration modes of the title compound. Stability of the molecule arising from hyperconjugative interactions leading to its bioactivity, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. NMR chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. The comparison of measured FTIR, FT-Raman, and UV-Visible data to calculated values allowed assignment of major spectral features of the title molecule. Besides, Frontier molecular orbital analyze was also investigated using theoretical calculations.

Synthesis, crystal structure analysis, spectral investigations, DFT computations, Biological activities and molecular docking of methyl(2E)-2-{[N-(2-formylphenyl)(4-methylbenzene) sulfonamido]methyl}-3-(4-fluorophenyl)prop-2-enoate, a potential bioactive agent

NASA Astrophysics Data System (ADS)

Murugavel, S.; Vetri Velan, V.; Kannan, Damodharan; Bakthadoss, Manickam

2016-03-01

The title compound methyl(2E)-2-{[N-(2-formylphenyl) (4-methylbenzene)sulfonamido]methyl}-3-(4-fluorophenyl) prop-2-enoate (MFMSF) has been synthesized and single crystals were grown by slow evaporation solution growth technique at room temperature. The grown crystals were characterized by FTIR, 1H NMR, 13C NMR, and single crystal X-ray diffraction. In the crystal, molecules are linked by intermolecular C-H…O hydrogen bonds forming a two-dimensional supramolecular network along [110] direction. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G (d,p) basis set in ground state and compared with the experimental data. The entire vibrational assignments of wave numbers were made on the basis of potential energy distribution (PED) by VEDA 4 programme. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. In addition, NLO, MEP, Mulliken, thermodynamic properties, HOMO and LUMO energy gap were theoretically predicted. The global chemical reactivity descriptors are calculated for MFMSF and used to predict their relative stability and reactivity. The antibacterial activity of the compound was also tested against various pathogens. The molecular docking studies concede that title compound may exhibit PBP-2X inhibitor activity.

Crystal structure, vibrational spectra, optical and DFT studies of bis (3-azaniumylpropyl) azanium pentachloroantimonate (III) chloride monohydrate (C6H20N3)SbCl5·Cl·H2O.

PubMed

Ahmed, Houssem Eddine; Kamoun, Slaheddine

2017-09-05

The crystal structure of (C 6 H 20 N 3 )SbCl 5 ·Cl·H 2 O is built up of [NH 3 (CH 2 ) 3 NH 2 (CH 2 ) 3 NH 3 ] 3+ cations, [SbCl 5 ] 2- anions, free Cl - anions and neutral water molecules connected together by NH⋯Cl, NH⋯O and OH⋯Cl hydrogen bonds. The optical band gap determined by diffuse reflection spectroscopy (DRS) is 3.78eV for a direct allowed transition. Optimized molecular geometry, atomic Mulliken charges, harmonic vibrational frequencies, HOMO-LUMO and related molecular properties of the (C 6 H 20 N 3 )SbCl 5 ·Cl·H 2 O compound were calculated by Density functional theory (DFT) using B3LYP method with GenECP sets. The calculated structural parameters (bond lengths and angles) are in good agreement with the experimental XRD data. The vibrational unscaled wavenumbers were calculated and scaled by a proper scaling factor of 0.984. Acceptable consistency was observed between calculated and experimental results. The assignments of wavenumbers were made on the basis of potential energy distribution (PED) using Vibrational Energy Distribution Analysis (VEDA) software. The HOMO-LUMO study was extended to calculate various molecular parameters like ionization potential, electron affinity, global hardness, electro-chemical potential, electronegativity and global electrophilicity of the given molecule. Copyright © 2017 Elsevier B.V. All rights reserved.

Natural bond orbital analysis, electronic structure and vibrational spectral analysis of N-(4-hydroxyl phenyl) acetamide: A density functional theory

NASA Astrophysics Data System (ADS)

Govindasamy, P.; Gunasekaran, S.; Ramkumaar, G. R.

2014-09-01

The Fourier transform infrared (FT-IR) and FT-Raman spectra of N-(4-hydroxy phenyl) acetamide (N4HPA) of painkiller agent were recorded in the region 4000-450 cm-1 and 4000-50 cm-1 respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameter, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p), 6-31++G(d,p), 6-311G(d,p) and 6-311++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using Vibrational energy distribution analysis (VEDA 4) program. The oscillator’s strength calculated by TD-DFT and N4HPA is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The molecular electrostatic potential (MESP) and electron density surfaces of the molecule were constructed. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like entropy, heat capacity and zero vibrational energy have been calculated.

Synthesis, spectroscopic and theoretical studies of ethyl (2E)-3-amino-2-({[(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)carbonyl]amino}carbonothioyl)but-2-enoate butanol solvate

NASA Astrophysics Data System (ADS)

Koca, İrfan; Sert, Yusuf; Gümüş, Mehmet; Kani, İbrahim; Çırak, Çağrı

2014-01-01

We have synthesized ethyl (2E)-3-amino-2-({[(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)carbonyl]amino}carbonothioyl)but-2-enoate (2) by the reaction of 4-benzoyl-1,5-diphenyl-1H-pyrazole-3-carbonyl chloride (1), ammonium thiocyanate and ethyl 3-aminobut-2-enoate and then characterized by elemental analyses, IR, Raman, 1H NMR, 13C NMR and X-ray diffraction methods. The experimental and theoretical vibrational spectra of 2 were investigated. The experimental FT-IR (4000-400 cm-1) and Laser-Raman spectra (4000-100 cm-1) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths, bond angles) were calculated using Ab Initio Hartree Fock (HF), Density Functional Theory (B3LYP) methods with 6-311++G(d,p) basis set by Gaussian 09W program. The computed values of frequencies are scaled using a suitable scale factor to yield good coherence with the observed values. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. The theoretical optimized geometric parameters and vibrational frequencies were compared with the corresponding experimental X-ray diffraction data, and they were seen to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies were calculated.

Was Hawan Designed to Fight Anxiety-Scientific Evidences?

PubMed

Romana, R K; Sharma, A; Gupta, V; Kaur, R; Kumar, S; Bansal, P

2017-01-06

Anxiety is a psychiatric disorder with unknown neurobiology; however, neurotransmitters like gamma-amino butyric acid, norepinephrine and serotonin (5-HT) play crucial roles in mediating anxiety. Present drug modules pose dependence risk to the patient; hence, there is a great need to develop complementary therapies to fight this disorder. Aromatherapy has also been employed in ancient times for a number of mental disorders. Mahamrituanjay Mantra, Om triambkum yajamahe, sughandhim puushtivardhanam, urvarukmev vandhanaat, mrityu mokshay mamritaat!!!!, the part of veda enlightens that aroma gives rise to good health (sughandhim puushtivardhanam). Hawan is a religious practice recommended for mental peace. Hawan is a process in which special herbs are offered in the fire of medicinal woods ignited in a specially designed fire pit. Analysis of literature demonstrates that the components of Hawan are having a number of volatile oils that are specifically useful for prevention and treatment of anxiety through some mechanism of action. Due to high temperature of fire, the vapors of these oils from herbs enter into the central nervous system through nasal route. As per modern science and ancient texts on medicine, nasal drug delivery systems are the best for the diseases related to brain and head. The routine of performing Hawan might keep the threshold value of the therapeutic components in the body and help in preventing anxiety. In the present manuscript, authors highlight and integrate the modern and ancient concepts for treatment and prevention of anxiety through scientific evidences.

Natural bond orbital analysis, electronic structure and vibrational spectral analysis of N-(4-hydroxyl phenyl) acetamide: a density functional theory.

PubMed

Govindasamy, P; Gunasekaran, S; Ramkumaar, G R

2014-09-15

The Fourier transform infrared (FT-IR) and FT-Raman spectra of N-(4-hydroxy phenyl) acetamide (N4HPA) of painkiller agent were recorded in the region 4000-450 cm(-1) and 4000-50 cm(-1) respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameter, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p), 6-31++G(d,p), 6-311G(d,p) and 6-311++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using Vibrational energy distribution analysis (VEDA 4) program. The oscillator's strength calculated by TD-DFT and N4HPA is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The molecular electrostatic potential (MESP) and electron density surfaces of the molecule were constructed. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like entropy, heat capacity and zero vibrational energy have been calculated. Copyright © 2014 Elsevier B.V. All rights reserved.

Synthesis, spectroscopic characterization, X-ray structure and DFT studies on 2,6-bis(1-benzyl-1H-benzo[d]imidazol-2-yl)pyridine

NASA Astrophysics Data System (ADS)

İnkaya, Ersin; Günnaz, Salih; Özdemir, Namık; Dayan, Osman; Dinçer, Muharrem; Çetinkaya, Bekir

2013-02-01

The title molecule, 2,6-bis(1-benzyl-1H-benzo[d]imidazol-2-yl)pyridine (C33H25N5), was synthesized and characterized by elemental analysis, FT-IR spectroscopy, one- and two-dimensional NMR spectroscopies, and single-crystal X-ray diffraction. In addition, the molecular geometry, vibrational frequencies and gauge-independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the title compound in the ground state have been calculated using the density functional theory at the B3LYP/6-311G(d,p) level, and compared with the experimental data. The complete assignments of all vibrational modes were performed by potential energy distributions using VEDA 4 program. The geometrical parameters of the optimized structure are in good agreement with the X-ray crystallographic data, and the theoretical vibrational frequencies and GIAO 1H and 13C NMR chemical shifts show good agreement with experimental values. Besides, molecular electrostatic potential (MEP) distribution, frontier molecular orbitals (FMO) and non-linear optical properties of the title compound were investigated by theoretical calculations at the B3LYP/6-311G(d,p) level. The linear polarizabilities and first hyper polarizabilities of the molecule indicate that the compound is a good candidate of nonlinear optical materials. The thermodynamic properties of the compound at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperatures.

Vibrational spectroscopic and DFT calculation studies of 2-amino-7-bromo-5-oxo-[1]benzopyrano [2,3-b]pyridine-3 carbonitrile.

PubMed

Premkumar, S; Jawahar, A; Mathavan, T; Kumara Dhas, M; Milton Franklin Benial, A

2015-03-05

The vibrational spectra of 2-amino-7-bromo-5-oxo-[1]benzopyrano [2,3-b]pyridine-3 carbonitrile were recorded using fourier transform-infrared and fourier transform-Raman spectrometer. The optimized structural parameters, vibrational frequencies, Mulliken atomic charge distribution, frontier molecular orbitals, thermodynamic properties, temperature dependence of thermodynamic parameters, first order hyperpolarizability and natural bond orbital calculations of the molecule were performed using the Gaussian 09 program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using the VEDA 4.0 program. The calculated first order hyperpolarizability of ABOBPC molecule was obtained as 6.908×10(-30) issue, which was 10.5 times greater than urea. The nonlinear optical activity of the molecule was also confirmed by the frontier molecular orbitals and natural bond orbital analysis. The frontier molecular orbitals analysis shows that the lower energy gap of the molecule, which leads to the higher value of first order hyperpolarizability. The natural bond orbital analysis indicates that the nonlinear optical activity of the molecule arises due to the π→π(∗) transitions. The Mulliken atomic charge distribution confirms the presence of intramolecular charge transfer within the molecule. The reactive site of the molecule was predicted from the molecular electrostatic potential contour map. The values of thermo dynamic parameters were increasing with increasing temperature. Copyright © 2014 Elsevier B.V. All rights reserved.

Crystal structure, vibrational spectra, optical and DFT studies of bis (3-azaniumylpropyl) azanium pentachloroantimonate (III) chloride monohydrate (C6H20N3)SbCl5·Cl·H2O

NASA Astrophysics Data System (ADS)

Ahmed, Houssem Eddine; Kamoun, Slaheddine

2017-09-01

The crystal structure of (C6H20N3)SbCl5·Cl·H2O is built up of [NH3(CH2)3NH2(CH2)3NH3]3 + cations, [SbCl5]2 - anions, free Cl- anions and neutral water molecules connected together by Nsbnd H ⋯ Cl, Nsbnd H ⋯ O and Osbnd H ⋯ Cl hydrogen bonds. The optical band gap determined by diffuse reflection spectroscopy (DRS) is 3.78 eV for a direct allowed transition. Optimized molecular geometry, atomic Mulliken charges, harmonic vibrational frequencies, HOMO-LUMO and related molecular properties of the (C6H20N3)SbCl5·Cl·H2O compound were calculated by Density functional theory (DFT) using B3LYP method with GenECP sets. The calculated structural parameters (bond lengths and angles) are in good agreement with the experimental XRD data. The vibrational unscaled wavenumbers were calculated and scaled by a proper scaling factor of 0.984. Acceptable consistency was observed between calculated and experimental results. The assignments of wavenumbers were made on the basis of potential energy distribution (PED) using Vibrational Energy Distribution Analysis (VEDA) software. The HOMO-LUMO study was extended to calculate various molecular parameters like ionization potential, electron affinity, global hardness, electro-chemical potential, electronegativity and global electrophilicity of the given molecule.

Experiences Engaging Healthcare When Dizzy.

PubMed

To-Alemanji, Jessica; Ryan, Cynthia; Schubert, Michael C

2016-09-01

Dizziness is a common yet difficult symptom to manage in patients seeking medical care. The purpose of this study was to describe the experiences of participants with dizziness engaging the medical community for help. Five hundred twenty one participants were recruited from the Vestibular Disorder Association (VEDA) website using the association's list-serve, social media (Facebook), and fliers distributed through healthcare providers. NA. Data related to diagnostics, treatment, quality of life, and healthcare costs as developed by a task force of selected vestibular specialists. Meniere's disease, vestibular migraine, and vestibular neuritis/labyrinthitis were the top three self-reported diagnoses that caused dizziness. Over 40% of participants sought medical care within 1 week of onset (acute stage) yet greater than 50% required 5 months or longer to reach a diagnosis. Only 20% of the participants felt their diagnosis was accurate and timely. Nearly 75% of participants reported having magnetic resonance imaging (MRI). Roughly 55% reported a fall as a result of their dizziness. Participants reported spending more money on their healthcare than did their third party payers. Our data show a large variability in when the symptom of dizziness was reported and when a diagnosis was made, with overall long diagnosis times and frequent referrals to multiple specialists. Additionally, many different healthcare providers were identified as diagnosing and treating dizziness yet one-third of participants were frustrated with being misdiagnosed or misdirected. Frequent MRIs despite their inaccuracy at diagnosing vestibular disorders, and overuse of canalith repositioning maneuvers, suggest diagnostic inefficiency.

"Vibrational spectroscopic analysis and molecular docking studies of (E)-4-methoxy-N‧-(4-methylbenzylidene) benzohydrazide by DFT"

NASA Astrophysics Data System (ADS)

Maheswari, R.; Manjula, J.

2016-07-01

(E)-4-methoxy-N‧-(4-methylbenzylidene)benzohydrazide (4MN'MBH) a novel, organic, hydrazone Schiff base compound was synthesized and its structure was characterized by Fourier Transform Infrared (4000-400 cm-1), Fourier Transform Raman (3500-50 cm-1), Ultraviolet-Visible (200-800 nm) and 1H and 13C NMR spectroscopic analysis. Optimized molecular structure, vibrational frequencies and corresponding vibrational assignments regarding 4MN'MBH has become screened tentatively as well as hypothetically utilizing Gaussian09Wprogram package. Potential energy distributions of the normal modes of vibrations connected with vibrations are generally accomplished by applying VEDA program. Natural Bonding Orbital (NBO) assessment was completed with a reason to clarify charge transfer or conjugative interaction, the intra-molecular-hybridization and delocalization of electron density within the molecule. Electronic transitions were studied employing UV-Visible spectrum and the observed values were compared with theoretical values. 1H and13C NMR spectral assessment had been made with choosing structure property relationship by chemical shifts along with magnetic shielding effects of title compound. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of 4MN'MBH were calculated. The computed first order hyperpolarizability commensurate with the documented worth of very similar structure and could be an interesting thing for more experiments on non linear optics. Molecular docking study has been performed by in silico method to analysis their antituberculosis aspects against Enoyl acyl carrier protein reductase (Mycobacterium tuberculosis InhA) protein.

Government policies and initiatives for development of Ayurveda.

PubMed

Katoch, Dinesh; Sharma, Jitendra S; Banerjee, Subhadip; Biswas, Rajarshi; Das, Bhaskar; Goswami, Debayan; Harwansh, Ranjit K; Katiyar, C K; Mukherjee, Pulok K

2017-02-02

Ayurveda (Sanskrit: Ayus - life +Veda - knowledge) means the "True knowledge of life". Ayurveda deals with a complete self-sustainable system of medicine. The Government of India through its Ministry of AYUSH is responsible for policy formulation, development and implementation of programs for the growth, development and propagation of Ayurveda. This review aimed to highlight the various aspects of government policies and initiatives for development of Ayurveda. We critically reviewed various books, annual reports, policy documents and various ancient Ayurvedic literatures. Besides the websites of Ministry of AYUSH, National Medicinal Plant Board, Central Council for Research on Ayurvedic Sciences (CCRAS) and AYUSH research portal have been searched and data was recorded. The vision of the ministry is to position AYUSH systems as the preferred systems of living and practice for attaining healthy nation. The ministry has identified its mission in terms of seven broad thematic functional areas of AYUSH activities. These are information, education and communication; drug administration, human resource development, medicinal plants, research and development, international collaborations, AYUSH services. Different programs have been taken up towards increasing visibility, acceptability and usage of Ayurveda vis-a vis its integration in the health system. Strategies to globalize and promote Ayurveda are being taken up through AYUSH clusters focusing its safety-efficacy-quality aspects and rational use of Ayurveda CONCLUSION: The government policies are taking firm steps towards promotion and development of Ayurveda. Research and development towards validation of Ayurveda is being projected as the thrust area. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

A pH-dependent conformational ensemble mediates proton transport through the influenza A/M2 protein†

PubMed Central

Polishchuk, Alexei L.; Lear, James D.; Ma, Chunlong; Lamb, Robert A.; Pinto, Lawrence H.; DeGrado, William F.

2010-01-01

The influenza A M2 protein exhibits inwardly rectifying, pH-activated proton transport that saturates at low pH. A comparison of high-resolution structures of the transmembrane domain at high and low pH suggests that pH-dependent conformational changes may facilitate proton conduction by alternately changing the accessibility of the N-terminal and C-terminal regions of the channel as a proton transits through the transmembrane domain. Here, we show that M2 functionally reconstituted in liposomes populates at least three different conformational states over a physiologically relevant pH range, with transition midpoints that are consistent with previously reported His37 pKas. We then develop and test two similar, quantitative mechanistic models of proton transport, where protonation shifts the equilibrium between structural states having different proton affinities and solvent accessibilities. The models account well for a collection of experimental data sets over a wide range of pHs and voltages and require only a small number of adjustable parameters to accurately describe the data. While the kinetic models do not require any specific conformation for the protein, they nevertheless are consistent with a large body of structural information based on high-resolution NMR and crystallographic structures, optical spectroscopy, and MD calculations. PMID:20968306

Correlates of caregiver burden among family caregivers of older Korean Americans.

PubMed

Casado, Banghwa; Sacco, Paul

2012-05-01

Despite the rapid growth of older ethnic minority populations, knowledge is limited about informal caregiving among these groups. Our aim was to identify correlates of caregiver burden among family caregivers of older Korean Americans (KAs). A cross-sectional survey collected data from 146 KA caregivers. Using a modified stress-appraisal model, we examined background and context characteristics (caregiver sex, relationship to care recipient, college education, English proficiency, time in caregiving role, family support network, friend support network), a primary stressor (care recipient functional dependency), a primary appraisal (caregiving hours), and resources (family agreement, care management self-efficacy, service use self-efficacy) as potential correlates of caregiver burden. Interactions between the primary stressor, primary appraisal, and resources were also tested. Being female and the care recipient's spouse were associated with higher burden. Conversely, a larger family support network, greater family agreement, and greater care management self-efficacy were associated with lower burden. A significant interaction was detected between functional dependency and family agreement; higher levels of family agreement moderated the association between care recipient functional dependency and caregiver burden. Interventions to reduce caregiver burden in KA caregivers may be more effective if they include approaches specifically designed to build family support, improve family agreement, and increase caregivers' self-efficacy.

Hierarchical nuclear and cytoplasmic genetic architectures for plant growth and defense within Arabidopsis.

PubMed

Joseph, Bindu; Corwin, Jason A; Züst, Tobias; Li, Baohua; Iravani, Majid; Schaepman-Strub, Gabriela; Turnbull, Lindsay A; Kliebenstein, Daniel J

2013-06-01

To understand how genetic architecture translates between phenotypic levels, we mapped the genetic architecture of growth and defense within the Arabidopsis thaliana Kas × Tsu recombinant inbred line population. We measured plant growth using traditional size measurements and size-corrected growth rates. This population contains genetic variation in both the nuclear and cytoplasmic genomes, allowing us to separate their contributions. The cytoplasmic genome regulated a significant variance in growth but not defense, which was due to cytonuclear epistasis. Furthermore, growth adhered to an infinitesimal model of genetic architecture, while defense metabolism was more of a moderate-effect model. We found a lack of concordance between quantitative trait loci (QTL) regulating defense and those regulating growth. Given the published evidence proving the link between glucosinolates and growth, this is likely a false negative result caused by the limited population size. This size limitation creates an inability to test the entire potential genetic landscape possible between these two parents. We uncovered a significant effect of glucosinolates on growth once we accounted for allelic differences in growth QTLs. Therefore, other growth QTLs can mask the effects of defense upon growth. Investigating direct links across phenotypic hierarchies is fraught with difficulty; we identify issues complicating this analysis.

Some Properties and Uses of Torsional Overlap Integrals

NASA Astrophysics Data System (ADS)

Mekhtiev, Mirza A.; Hougen, Jon T.

1998-01-01

The first diagonalization step in a rho-axis-method treatment of methyl-top internal rotation problems involves finding eigenvalues and eigenvectors of a torsional Hamiltonian, which depends on the rotational projection quantum numberKas a parameter. Traditionally the torsional quantum numbervt= 0, 1, 2···is assigned to eigenfunctions of givenKin order of increasing energy. In this paper we propose an alternative labeling scheme, using the torsional quantum numbervT, which is based on properties of theK-dependent torsional overlap integrals . In particular, the quantum numbervTis assigned in such a way that torsional wavefunctions |vT,K> vary as slowly as possible whenKchanges by unity. Roughly speaking,vT=vtfor torsional levels below the barrier, whereasvTis more closely related to the free-rotor quantum number for levels above the barrier. Because of the latter fact, we believevTwill in general be a physically more meaningful torsional quantum number for levels above the barrier. The usefulness of overlap integrals for qualitative prediction of torsion-rotation band intensities and for rationalizing the magnitudes of perturbations involving some excitation of the small-amplitude vibrations in an internal rotor problem is also discussed.

Hierarchical Nuclear and Cytoplasmic Genetic Architectures for Plant Growth and Defense within Arabidopsis[C][W

PubMed Central

Joseph, Bindu; Corwin, Jason A.; Züst, Tobias; Li, Baohua; Iravani, Majid; Schaepman-Strub, Gabriela; Turnbull, Lindsay A.; Kliebenstein, Daniel J.

2013-01-01

To understand how genetic architecture translates between phenotypic levels, we mapped the genetic architecture of growth and defense within the Arabidopsis thaliana Kas × Tsu recombinant inbred line population. We measured plant growth using traditional size measurements and size-corrected growth rates. This population contains genetic variation in both the nuclear and cytoplasmic genomes, allowing us to separate their contributions. The cytoplasmic genome regulated a significant variance in growth but not defense, which was due to cytonuclear epistasis. Furthermore, growth adhered to an infinitesimal model of genetic architecture, while defense metabolism was more of a moderate-effect model. We found a lack of concordance between quantitative trait loci (QTL) regulating defense and those regulating growth. Given the published evidence proving the link between glucosinolates and growth, this is likely a false negative result caused by the limited population size. This size limitation creates an inability to test the entire potential genetic landscape possible between these two parents. We uncovered a significant effect of glucosinolates on growth once we accounted for allelic differences in growth QTLs. Therefore, other growth QTLs can mask the effects of defense upon growth. Investigating direct links across phenotypic hierarchies is fraught with difficulty; we identify issues complicating this analysis. PMID:23749847

COMPASS Final Report: Lunar Communications Terminal (LCT)

NASA Technical Reports Server (NTRS)

Oleson, Steven R.; McGuire, Melissa L.

2010-01-01

The Lunar Communications Terminal (LCT) COllaborative Modeling and Parametric Assessment of Space Systems (COMPASS) session designed a terminal to provide communications between lunar South Pole assets, communications relay to/from these assets through an orbiting Lunar Relay Satellite (LRS) and navigation support. The design included a complete master equipment list, power requirement list, configuration design, and brief risk assessment and cost analysis. The Terminal consists of a pallet containing the communications and avionics equipment, surrounded by the thermal control system (radiator), an attached, deployable 10-m tower, upon which were mounted locally broadcasting and receiving modems and a deployable 1 m diameter Ka/S band dish which provides relay communications with the lunar relay satellites and, as a backup, Earth when it is in view. All power was assumed to come from the lunar outpost Habitat. Three LCT design options were explored: a stand-alone LCT servicing the manned outpost, an integrated LCT (into the Habitat or Lunar Lander), and a mini-LCT which provides a reduced level of communication for primarily robotic areas dealing as in situ resource utilization (ISRU) and remote science. Where possible all the designs assumed single fault tolerance. Significant mass savings were found when integrating the LCT into the Habitat or Lander but increases in costs occurred depending upon the level of man rating required for such designs.

COMPASS Final Report: Lunar Relay Satellite (LRS)

NASA Technical Reports Server (NTRS)

Oleson, Steven R.; McGuire, Melissa L.

2012-01-01

The Lunar Relay Satellite (LRS) COllaborative Modeling and Parametric Assessment of Space Systems (COMPASS) session was tasked to design a satellite to orbit in an elliptical lunar polar orbit to provide relay communications between lunar South Pole assets and the Earth. The design included a complete master equipment list, power requirement list, configuration design, and brief risk assessment and cost analysis. The LRS is a half-TDRSS sized box spacecraft, which provides communications and navigation relay between lunar outposts (via Lunar Communications Terminals (LCT)) or Sortie parties (with user radios) and large ground antennas on Earth. The LRS consists of a spacecraft containing all the communications and avionics equipment designed by NASA Jet Propulsion Laboratory s (JPL) Team X to perform the relay between lunar-based assets and the Earth. The satellite design is a standard box truss spacecraft design with a thermal control system, 1.7 m solar arrays for 1 kWe power, a 1 m diameter Ka/S band dish which provides relay communications with the LCT, and a Q-band dish for communications to/from the Earth based assets. While JPL's Team X and Goddard Space Flight Center s (GSFC) I M Design Center (IMDC) have completed two other LRS designs, this NASA Glenn Research Center (GRC) COMPASS LRS design sits between them in terms of physical size and capabilities.

Comparative Studies of the Pyrolytic and Kinetic Characteristics of Maize Straw and the Seaweed Ulva pertusa

PubMed Central

Ye, Naihao; Li, Demao; Chen, Limei; Zhang, Xiaowen; Xu, Dong

2010-01-01

Seaweed has attracted considerable attention as a potential biofuel feedstock. The pyrolytic and kinetic characteristics of maize straw and the seaweed Ulva pertusa were studied and compared using heating rates of 10, 30 and 50°C min−1 under an inert atmosphere. The activation energy, and pre-exponential factors were calculated by the Flynn-Wall-Ozawa (FWO), Kissinger-Akahira-Sunose (KAS) and Popescu methods. The kinetic mechanism was deduced by the Popescu method. The results indicate that there are three stages to the pyrolysis; dehydration, primary devolatilization and residual decomposition. There were significant differences in average activation energy, thermal stability, final residuals and reaction rates between the two materials. The primary devolatilization stage of U. pertusa can be described by the Avramic-Erofeev equation (n = 3), whereas that of maize straw can be described by the Mampel Power Law (n = 2). The average activation energy of maize straw and U. pertusa were 153.0 and 148.7 KJ mol−1, respectively. The pyrolysis process of U.pertusa would be easier than maize straw. And co-firing of the two biomass may be require less external heat input and improve process stability. There were minor kinetic compensation effects between the pre-exponential factors and the activation energy. PMID:20844751

Synthesis, characterization and non-isothermal decomposition kinetic of a new galactochloralose based polymer.

PubMed

Kök, Gökhan; Ay, Kadir; Ay, Emriye; Doğan, Fatih; Kaya, Ismet

2014-01-30

A glycopolymer, poly(3-O-methacroyl-5,6-O-isopropylidene-1,2-O-(S)-trichloroethylidene-α-d-galactofuranose) (PMIPTEG) was synthesized from the sugar-carrying methacrylate monomer, 3-O-methacroyl-5,6-O-isopropylidene-1,2-O-(S)-trichloroethylidene-α-d-galactofuranose (MIPTEG) via conventional free radical polymerization with AIBN in 1,4-dioxane. The structures of glycomonomer and their polymers were confirmed by UV-vis, FT-IR, (1)H NMR, (13)C NMR, GPC, TG/DTG-DTA, DSC, and SEM techniques. SEM images showed that PMIPTEG had a straight-chain length structure. On the other hand, the thermal decomposition kinetics of polymer were investigated by means of thermogravimetric analysis in dynamic nitrogen atmosphere at different heating rates. The apparent activation energies for thermal decomposition of the PMIPTEG were calculated using the Kissinger, Kim-Park, Tang, Flynn-Wall-Ozawa (FWO), Kissinger-Akahira-Sunose (KAS) and Friedman methods and were found to be 100.15, 104.40, 102.0, 102.2, 103.2 and 99.6 kJ/mol, respectively. The most likely process mechanism related to the thermal decomposition stage of PMIPTEG was determined to be a Dn deceleration type in terms of master plots results. Copyright © 2013 Elsevier Ltd. All rights reserved.

Kinetics of thermal decomposition of some biomasses in an inert environment. An investigation of the effect of lead loaded by biosorption.

PubMed

Martín-Lara, María Ángeles; Iáñez-Rodríguez, Irene; Blázquez, Gabriel; Quesada, Lucía; Pérez, Antonio; Calero, Mónica

2017-12-01

The thermal behavior of some types of raw and lead-polluted biomasses typical in south Spain was studied by non-isothermal thermogravimetry. Experiments were carried out in nitrogen atmosphere at three heating rates (5, 10 and 20°C/min). The results of thermogravimetric tests carried out proved that the presence of lead did not change the main degradation pathways of selected biomass (almond shell (AS) and olive pomace (OP)). However, from a point of view of mass loss, lead-polluted samples showed higher decomposition temperatures and decomposition at higher rate. The determination of activation energies was performed by isoconversional methods of Flynn-Wall-Ozawa (FWO), Kissinger-Akahira-Sunose (KAS) and Friedman (FR). In general, lead-polluted samples showed lower activation energies than raw ones. Then, Coast-Redfern method was applied to determine kinetic function. The kinetic function that seems to determine the mechanism of thermal degradation of main components of all samples was nth order reaction. Finally, a model based on three parallel reactions (for three pseudocomponents) that fit to nth order reactions was evaluated. This model was appropriate to predict the pyrolysis behavior of the raw and lead-polluted samples in all pyrolysis conditions studied. Copyright © 2017 Elsevier Ltd. All rights reserved.

Assessment of Wind Shear and Wind Energy Potential in the Baltic Sea Region of Latvia

NASA Astrophysics Data System (ADS)

Bezrukovs, V.; Bezrukovs, Vl.; Zacepins, A.; Komashilovs, V.

2015-04-01

The paper is devoted to the investigation into the wind energy potential based on long-term observations of the wind speed and energy density fluctuations at heights from 10 to 160 m on the Baltic Sea coast of Latvia. During the observations (2004 - 2013), the wind speed and direction values were measured, and the statistical database was accumulated using a LOGGER 9200 Symphonie measuring systems mounted on 60 m masts - one on the western coast and another on the north-east of Latvia. From June 2011 to May 2012, these measurements were complemented with the data for the heights from 40 to 160 m obtained by means of a ZephIR lidar and with the metrological data provided by "Latvian Environment, Geology and Meteorology Centre" for the same period. The graphs of seasonal fluctuations in the wind speed were obtained for the heights up to 160 m by measurements over the period of 2007 - 2013. The results of the research on the wind speed distribution up to 200 m are promising for evaluation of the wind energy potential of Latvia and will be helpful in assessment of prospective sites for construction of WPPs. Zinātniskais raksts ir veltīts pētījumam par vēja enerģijas potenciālu Latvijas teritorijā, Baltijas jūras piekrastē, balstoties uz ilgtermiņa vēja ātruma un vēja enerģijas blīvuma svārstību novērojumiem no 10 līdz 160 metriem augstumā. Vēja ātruma un vēja virziena mērījumu dati tika iegūti un apkopoti statistiskajā datubāzē laika periodā no 2004 līdz 2013. gadam, izmantojot mērīšanas sistēmu LOGGER 9200 Symphonie, kas bija ierīkotā uz 60 metru augsta masta - viena rietumu piekrastē un otra Latvijas ziemeļu-austrumos. No 2011. gada jūnija līdz 2012. gada maijam mērījumu datubāze tika papildināta ar datiem, kas tika iegūti ar lidaruZephIR augstumos no 40 līdz 160 metriem, un datiem no "Latvijas Vides, ģeoloģijas un meteoroloģijas centra" tam pašam laika periodam. Analizējot mērījumus 2007. g.-2013. g., grafiki ar vēja sezonālām ātruma svārstībām tika iegūti līdz 160 metru augstumam. Pētījuma rezultāti par vēja ātruma sadalījumu līdz 200 metriem, ļauj novērtēt vēja enerģijas potenciālu Latvijā, un tiem ir jāpalīdz noteikt perspektīvākās vietas vēja turbīnu izvietošanai.

Theoretical and spectroscopic studies of a tricyclic antidepressant, imipramine hydrochloride

NASA Astrophysics Data System (ADS)

Sagdinc, S. G.; Azkeskin, Caner; Eşme, A.

2018-06-01

Imipramine hydrochloride ([H-IMI]Cl), C19H24N2.HCl, is the prototypic tricyclic antidepressant (TCA) inhibitor of norepinephrine and serotonin neuronal reuptake. The molecular structure, molecular electrostatic potential (MEP), natural bond orbital (NBO) analysis, linear and non-linear optical (NLO) properties of [H-IMI]Cl have been investigated using the density functional theory (DFT) calculations with the B3LYP level at the 6‒311++G(d,p) basis set. The UV-Vis spectra for [H-IMI]Cl were experimentally studied in water and methanol. TD‒DFT calculations in water and methanol were employed to investigate the absorption wavelengths (λ), excitation energies (E), and oscillator strengths (f) for the UV-Vis analysis and the major contributions to the electronic transitions. From NBO analysis, the orbitals with the stabilization energy E(2) of 192.15 kcal/mol are π*(C5sbnd C18) as donor NBO and π*(C19sbnd C20) as acceptor NBO. The FT‒IR (4000‒400 cm-1) and FT‒Raman (3500-50 cm-1) spectra have been measured and analyzed. The assignment of bands observed vibrational spectra have been made by comparison of its calculated theoretical vibrational frequencies obtained using the DFT/B3LYP/6‒311++G(d,p) method. The detailed vibrational assignments were performed with the DFT calculation, and the potential energy distribution (PED) of [H-IMI]Cl was obtained by the Vibrational Energy Distribution Analysis 4 (VEDA4) program. The scaled frequencies resulted in good agreement with the observed spectral patterns.

DFT analysis on the molecular structure, vibrational and electronic spectra of 2-(cyclohexylamino)ethanesulfonic acid

NASA Astrophysics Data System (ADS)

Renuga Devi, T. S.; Sharmi kumar, J.; Ramkumaar, G. R.

2015-02-01

The FTIR and FT-Raman spectra of 2-(cyclohexylamino)ethanesulfonic acid were recorded in the regions 4000-400 cm-1 and 4000-50 cm-1 respectively. The structural and spectroscopic data of the molecule in the ground state were calculated using Hartee-Fock and Density functional method (B3LYP) with the correlation consistent-polarized valence double zeta (cc-pVDZ) basis set and 6-311++G(d,p) basis set. The most stable conformer was optimized and the structural and vibrational parameters were determined based on this. The complete assignments were performed based on the Potential Energy Distribution (PED) of the vibrational modes, calculated using Vibrational Energy Distribution Analysis (VEDA) 4 program. With the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. Thermodynamic properties and Atomic charges were calculated using both Hartee-Fock and density functional method using the cc-pVDZ basis set and compared. The calculated HOMO-LUMO energy gap revealed that charge transfer occurs within the molecule. 1H and 13C NMR chemical shifts of the molecule were calculated using Gauge Including Atomic Orbital (GIAO) method and were compared with experimental results. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using Natural Bond Orbital (NBO) analysis. The first order hyperpolarizability (β) and Molecular Electrostatic Potential (MEP) of the molecule was computed using DFT calculations. The electron density based local reactivity descriptor such as Fukui functions were calculated to explain the chemical reactivity site in the molecule.

Synthesis, spectroscopic characterization, X-ray structure and DFT studies on 2,6-bis(1-benzyl-1H-benzo[d]imidazol-2-yl)pyridine.

PubMed

İnkaya, Ersin; Günnaz, Salih; Özdemir, Namık; Dayan, Osman; Dinçer, Muharrem; Çetinkaya, Bekir

2013-02-15

The title molecule, 2,6-bis(1-benzyl-1H-benzo[d]imidazol-2-yl)pyridine (C(33)H(25)N(5)), was synthesized and characterized by elemental analysis, FT-IR spectroscopy, one- and two-dimensional NMR spectroscopies, and single-crystal X-ray diffraction. In addition, the molecular geometry, vibrational frequencies and gauge-independent atomic orbital (GIAO) (1)H and (13)C NMR chemical shift values of the title compound in the ground state have been calculated using the density functional theory at the B3LYP/6-311G(d,p) level, and compared with the experimental data. The complete assignments of all vibrational modes were performed by potential energy distributions using VEDA 4 program. The geometrical parameters of the optimized structure are in good agreement with the X-ray crystallographic data, and the theoretical vibrational frequencies and GIAO (1)H and (13)C NMR chemical shifts show good agreement with experimental values. Besides, molecular electrostatic potential (MEP) distribution, frontier molecular orbitals (FMO) and non-linear optical properties of the title compound were investigated by theoretical calculations at the B3LYP/6-311G(d,p) level. The linear polarizabilities and first hyper polarizabilities of the molecule indicate that the compound is a good candidate of nonlinear optical materials. The thermodynamic properties of the compound at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperatures. Copyright © 2012 Elsevier B.V. All rights reserved.

A combined experimental and DFT study of a novel unsymmetrical azine 2-(4-methoxybenzylidene)-1-(1-(4-isobutylphenyl) ethylidene) hydrazine

NASA Astrophysics Data System (ADS)

Vijaya, P.; Sankaran, K. R.

2015-03-01

A novel unsymmetrical azine 2-(4-methoxybenzylidene)-1-(1-(4-isobutylphenyl) ethylidene) hydrazine (UA) was prepared and characterized by IR, 1H and 13C NMR spectral studies. A 2D - potential energy scan (PES) of p-isobutylacetophenone (IBAP) was the portal to the conformational analysis of UA by density functional theory (DFT) methods using 6-31G(d,p) basis set by Gaussian 03 program. The theoretical IR frequencies were found to be in good agreement with the experimental values. The IR frequencies of UA were analyzed by means of Potential energy Distribution (PED %) calculation using Vibrational Energy Distribution Analysis (VEDA 4) program. The experimental NMR chemical shift values of UA were compared with the theoretical values obtained by DFT method. Nonlinear optical behavior of the unsymmetrical azine is also examined by the theoretically predicted values of dipole moment (μ), polarizability (α0) and first hyperpolarizability (βtot). Stability of the UA molecule has been analyzed using NBO analysis. The electrochemistry of UA studied experimentally by cyclic voltammetry is complemented by the computational analysis of the anionic form of the molecule UA. The determination of various global and local reactivity descriptors in the context of chemical reactivity is also performed and the electrophilicity at the vital atomic sites in UA is revealed. Bader's Atoms in molecules (AIM) theory of UA indicated the presence of intramolecular hydrogen bonding in the molecule. The molecular electrostatic potential (MEP) and HOMO-LUMO orbital analysis are also performed for the molecule UA.

The molecular structure and vibrational spectra of N-(2,2-diphenylacetyl)- N'-(naphthalen-1yl)-thiourea by Hartree-Fock and density functional methods

NASA Astrophysics Data System (ADS)

Arslan, Hakan; Mansuroglu, Demet Sezgin; VanDerveer, Don; Binzet, Gun

2009-04-01

N-(2,2-Diphenylacetyl)- N'-(naphthalen-1yl)-thiourea (PANT) has been synthesized and characterized by elemental analysis, IR spectroscopy and 1H NMR spectroscopy. The crystal and molecular structure of the title compound has been determined from single crystal X-ray diffraction data. It crystallizes in the triclinic space group P-1, Z = 2 with a = 10.284(2) Å, b = 10.790(2) Å, c = 11.305(2) Å, α = 64.92(3)°, β = 89.88(3)°, γ = 62.99(3)°, V = 983.7(3) Å 3 and Dcalc = 1.339 Mg/m 3. The molecular structure, vibrational frequencies and infrared intensities of PANT were calculated by the Hartree-Fock and density functional theory methods (BLYP and B3LYP) using the 6-31G* basis set. The calculated geometric parameters were compared to the corresponding X-ray structure of the title compound. We obtained 22 stable conformers for the title compound; however Conformer 1 is approximately 9.53 kcal/mol more stable than Conformer 22. The comparison of the theoretical and experimental geometry of the title compound shows that the X-ray parameters fairly well reproduce the geometry of Conformer 17. The harmonic vibrations computed for this compound by the B3LYP/6-31G* method are in good agreement with the observed IR spectral data. Theoretical vibrational spectra of the title compound were interpreted by means of PEDs using the VEDA 4 program. A general better performance of the investigated methods was calculated by PAVF 1.0 program.

Vibrational spectroscopic studies of Isoleucine by quantum chemical calculations.

PubMed

Moorthi, P P; Gunasekaran, S; Ramkumaar, G R

2014-04-24

In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of Isoleucine (2-Amino-3-methylpentanoic acid). The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments, thermodynamics properties, NBO analyses, NMR chemical shifts and ultraviolet-visible spectral interpretation of Isoleucine have been studied by performing MP2 and DFT/cc-pVDZ level of theory. The FTIR, FT-Raman spectra were recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1) respectively. The UV-visible absorption spectra of the compound were recorded in the range of 200-800 nm. Computational calculations at MP2 and B3LYP level with basis set of cc-pVDZ is employed in complete assignments of Isoleucine molecule on the basis of the potential energy distribution (PED) of the vibrational modes, calculated using VEDA-4 program. The calculated wavenumbers are compared with the experimental values. The difference between the observed and calculated wavenumber values of most of the fundamentals is very small. (13)C and (1)H nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method and compared with experimental results. The formation of hydrogen bond was investigated in terms of the charge density by the NBO calculations. Based on the UV spectra and TD-DFT calculations, the electronic structure and the assignments of the absorption bands were carried out. Besides, molecular electrostatic potential (MEP) were investigated using theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

Spectral and structural studies of the anti-cancer drug Flutamide by density functional theoretical method.

PubMed

Mariappan, G; Sundaraganesan, N

2014-01-03

A comprehensive screening of the more recent DFT theoretical approach to structural analysis is presented in this section of theoretical structural analysis. The chemical name of 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-propanamide is usually called as Flutamide (In the present study it is abbreviated as FLT) and is an important and efficacious drug in the treatment of anti-cancer resistant. The molecular geometry, vibrational spectra, electronic and NMR spectral interpretation of Flutamide have been studied with the aid of density functional theory method (DFT). The vibrational assignments of the normal modes were performed on the basis of the PED calculations using the VEDA 4 program. Comparison of computational results with X-ray diffraction results of Flutamide allowed the evaluation of structure predictions and confirmed B3LYP/6-31G(d,p) as accurate for structure determination. Application of scaling factors for IR and Raman frequency predictions showed good agreement with experimental values. This is supported the assignment of the major contributors of the vibration modes of the title compound. Stability of the molecule arising from hyperconjugative interactions leading to its bioactivity, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. NMR chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. The comparison of measured FTIR, FT-Raman, and UV-Visible data to calculated values allowed assignment of major spectral features of the title molecule. Besides, Frontier molecular orbital analyze was also investigated using theoretical calculations. Copyright © 2013 Elsevier B.V. All rights reserved.

Synthesis, spectroscopic and theoretical studies of ethyl (2E)-3-amino-2-({[(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)carbonyl]amino}carbonothioyl)but-2-enoate butanol solvate.

PubMed

Koca, İrfan; Sert, Yusuf; Gümüş, Mehmet; Kani, İbrahim; Çırak, Çağrı

2014-01-24

We have synthesized ethyl (2E)-3-amino-2-({[(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)carbonyl]amino}carbonothioyl)but-2-enoate (2) by the reaction of 4-benzoyl-1,5-diphenyl-1H-pyrazole-3-carbonyl chloride (1), ammonium thiocyanate and ethyl 3-aminobut-2-enoate and then characterized by elemental analyses, IR, Raman, (1)H NMR, (13)C NMR and X-ray diffraction methods. The experimental and theoretical vibrational spectra of 2 were investigated. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths, bond angles) were calculated using Ab Initio Hartree Fock (HF), Density Functional Theory (B3LYP) methods with 6-311++G(d,p) basis set by Gaussian 09W program. The computed values of frequencies are scaled using a suitable scale factor to yield good coherence with the observed values. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. The theoretical optimized geometric parameters and vibrational frequencies were compared with the corresponding experimental X-ray diffraction data, and they were seen to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies were calculated. Copyright © 2013 Elsevier B.V. All rights reserved.

Evaluation of the bioavailability of major withanolides of Withania somnifera using an in vitro absorption model system.

PubMed

Devkar, Santosh T; Kandhare, Amit D; Sloley, Brian D; Jagtap, Suresh D; Lin, James; Tam, Yun K; Katyare, Surendra S; Bodhankar, Subhash L; Hegde, Mahabaleshwar V

2015-01-01

Withania somnifera (L.) Dunal, shows several pharmacological properties which are attributed mainly to the withanolides present in the root. The efficacy of medicinally active withanolides constituents depends on the absorption and transportation through the intestinal epithelium. We examined these characteristics by employing the Sino-Veda Madin-Darby canine kidney cells culture system, which under in vitro condition shows the absorption characteristics similar to the human intestinal epithelium. Thus, the aim of the present investigation was to assess the bioavailability of individual withanolides. Withanolides were diluted in Hank's buffered saline at a concentration of 2 μg/ml were tested for permeability studies carried out for 1 h duration. Permeability was measured in terms of efflux pump (P eff) in cm/s. P eff values of withanolide A (WN A), withanone (WNN), 1,2-deoxywithastramonolide (1,2 DWM), withanolide B (WN B), withanoside IV-V (WS IV-V), and withaferin A were 4.05 × 10(-5), 2.06 × 10(-5), 1.97 × 10(-5), 1.80 × 10(-5), 3.19 × 10(-6), 3.03 × 10(-6) and 3.30 × 10(-7) respectively. In conclusion, the nonpolar and low molecular weight compounds (WN A, WNN, 1,2 DWM, and WN B) were highly permeable. As against this, the glycosylated and polar WS IV and WS V showed low permeability. Surprisingly and paradoxically, the highly biologically active withaferin A was completely impermeable, suggesting that further studies possibly using human epithelial colorectal adenocarcinoma (Caco-2) cells may be needed to delineate the absorption characteristics of withanolides, especially withaferin A.

A combined experimental and DFT study of a novel unsymmetrical azine 2-(4-methoxybenzylidene)-1-(1-(4-isobutylphenyl) ethylidene) hydrazine.

PubMed

Vijaya, P; Sankaran, K R

2015-03-05

A novel unsymmetrical azine 2-(4-methoxybenzylidene)-1-(1-(4-isobutylphenyl) ethylidene) hydrazine (UA) was prepared and characterized by IR, (1)H and (13)C NMR spectral studies. A 2D - potential energy scan (PES) of p-isobutylacetophenone (IBAP) was the portal to the conformational analysis of UA by density functional theory (DFT) methods using 6-31G(d,p) basis set by Gaussian 03 program. The theoretical IR frequencies were found to be in good agreement with the experimental values. The IR frequencies of UA were analyzed by means of Potential energy Distribution (PED %) calculation using Vibrational Energy Distribution Analysis (VEDA 4) program. The experimental NMR chemical shift values of UA were compared with the theoretical values obtained by DFT method. Nonlinear optical behavior of the unsymmetrical azine is also examined by the theoretically predicted values of dipole moment (μ), polarizability (α0) and first hyperpolarizability (βtot). Stability of the UA molecule has been analyzed using NBO analysis. The electrochemistry of UA studied experimentally by cyclic voltammetry is complemented by the computational analysis of the anionic form of the molecule UA. The determination of various global and local reactivity descriptors in the context of chemical reactivity is also performed and the electrophilicity at the vital atomic sites in UA is revealed. Bader's Atoms in molecules (AIM) theory of UA indicated the presence of intramolecular hydrogen bonding in the molecule. The molecular electrostatic potential (MEP) and HOMO-LUMO orbital analysis are also performed for the molecule UA. Copyright © 2014 Elsevier B.V. All rights reserved.

Quantum mechanical and spectroscopic (FT-IR, FT-Raman) study, NBO analysis, HOMO-LUMO, first order hyperpolarizability and molecular docking study of methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine by density functional method

NASA Astrophysics Data System (ADS)

Kuruvilla, Tintu K.; Prasana, Johanan Christian; Muthu, S.; George, Jacob; Mathew, Sheril Ann

2018-01-01

Quantum chemical techniques such as density functional theory (DFT) have become a powerful tool in the investigation of the molecular structure and vibrational spectrum and are finding increasing use in application related to biological systems. The Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) techniques are employed to characterize the title compound. The vibrational frequencies were obtained by DFT/B3LYP calculations with 6-31G(d,p) and 6-311 ++G(d,p) as basis sets. The geometry of the title compound was optimized. The vibrational assignments and the calculation of Potential Energy Distribution (PED) were carried out using the Vibrational Energy Distribution Analysis (VEDA) software. Molecular electrostatic potential was calculated for the title compound to predict the reactive sites for electrophilic and nucleophilic attack. In addition, the first-order hyperpolarizability, HOMO and LUMO energies, Fukui function and NBO were computed. The thermodynamic properties of the title compound were calculated at different temperatures, revealing the correlations between heat capacity (C), entropy (S) and enthalpy changes (H) with temperatures. Molecular docking studies were also conducted as part of this study. The paper further explains the experimental results which are in line with the theoretical calculations and provide optimistic evidence through molecular docking that the title compound can act as a good antidepressant. It also provides sufficient justification for the title compound to be selected as a good candidate for further studies related to NLO properties.

Genome scale transcriptional response diversity among ten ecotypes of Arabidopsis thaliana during heat stress

PubMed Central

Barah, Pankaj; Jayavelu, Naresh D.; Mundy, John; Bones, Atle M.

2013-01-01

In the scenario of global warming and climate change, heat stress is a serious threat to crop production worldwide. Being sessile, plants cannot escape from heat. Plants have developed various adaptive mechanisms to survive heat stress. Several studies have focused on diversity of heat tolerance levels in divergent Arabidopsis thaliana (A. thaliana) ecotypes, but comprehensive genome scale understanding of heat stress response in plants is still lacking. Here we report the genome scale transcript responses to heat stress of 10 A. thaliana ecotypes (Col, Ler, C24, Cvi, Kas1, An1, Sha, Kyo2, Eri, and Kond) originated from different geographical locations. During the experiment, A. thaliana plants were subjected to heat stress (38°C) and transcript responses were monitored using Arabidopsis NimbleGen ATH6 microarrays. The responses of A. thaliana ecotypes exhibited considerable variation in the transcript abundance levels. In total, 3644 transcripts were significantly heat regulated (p < 0.01) in the 10 ecotypes, including 244 transcription factors and 203 transposable elements. By employing a systems genetics approach- Network Component Analysis (NCA), we have constructed an in silico transcript regulatory network model for 35 heat responsive transcription factors during cellular responses to heat stress in A. thaliana. The computed activities of the 35 transcription factors showed ecotype specific responses to the heat treatment. PMID:24409190

PHEPS: web-based pH-dependent Protein Electrostatics Server

PubMed Central

Kantardjiev, Alexander A.; Atanasov, Boris P.

2006-01-01

PHEPS (pH-dependent Protein Electrostatics Server) is a web service for fast prediction and experiment planning support, as well as for correlation and analysis of experimentally obtained results, reflecting charge-dependent phenomena in globular proteins. Its implementation is based on long-term experience (PHEI package) and the need to explain measured physicochemical characteristics at the level of protein atomic structure. The approach is semi-empirical and based on a mean field scheme for description and evaluation of global and local pH-dependent electrostatic properties: protein proton binding; ionic sites proton population; free energy electrostatic term; ionic groups proton affinities (pKa,i) and their Coulomb interaction with whole charge multipole; electrostatic potential of whole molecule at fixed pH and pH-dependent local electrostatic potentials at user-defined set of points. The speed of calculation is based on fast determination of distance-dependent pair charge-charge interactions as empirical three exponential function that covers charge–charge, charge–dipole and dipole–dipole contributions. After atomic coordinates input, all standard parameters are used as defaults to facilitate non-experienced users. Special attention was given to interactive addition of non-polypeptide charges, extra ionizable groups with intrinsic pKas or fixed ions. The output information is given as plain-text, readable by ‘RasMol’, ‘Origin’ and the like. The PHEPS server is accessible at . PMID:16845042

Expression Quantitative Trait Locus Mapping across Water Availability Environments Reveals Contrasting Associations with Genomic Features in Arabidopsis[C][W][OPEN

PubMed Central

Lowry, David B.; Logan, Tierney L.; Santuari, Luca; Hardtke, Christian S.; Richards, James H.; DeRose-Wilson, Leah J.; McKay, John K.; Sen, Saunak; Juenger, Thomas E.

2013-01-01

The regulation of gene expression is crucial for an organism’s development and response to stress, and an understanding of the evolution of gene expression is of fundamental importance to basic and applied biology. To improve this understanding, we conducted expression quantitative trait locus (eQTL) mapping in the Tsu-1 (Tsushima, Japan) × Kas-1 (Kashmir, India) recombinant inbred line population of Arabidopsis thaliana across soil drying treatments. We then used genome resequencing data to evaluate whether genomic features (promoter polymorphism, recombination rate, gene length, and gene density) are associated with genes responding to the environment (E) or with genes with genetic variation (G) in gene expression in the form of eQTLs. We identified thousands of genes that responded to soil drying and hundreds of main-effect eQTLs. However, we identified very few statistically significant eQTLs that interacted with the soil drying treatment (GxE eQTL). Analysis of genome resequencing data revealed associations of several genomic features with G and E genes. In general, E genes had lower promoter diversity and local recombination rates. By contrast, genes with eQTLs (G) had significantly greater promoter diversity and were located in genomic regions with higher recombination. These results suggest that genomic architecture may play an important a role in the evolution of gene expression. PMID:24045022

Exploiting Differential Gene Expression and Epistasis to Discover Candidate Genes for Drought-Associated QTLs in Arabidopsis thaliana.

PubMed

Lovell, John T; Mullen, Jack L; Lowry, David B; Awole, Kedija; Richards, James H; Sen, Saunak; Verslues, Paul E; Juenger, Thomas E; McKay, John K

2015-04-01

Soil water availability represents one of the most important selective agents for plants in nature and the single greatest abiotic determinant of agricultural productivity, yet the genetic bases of drought acclimation responses remain poorly understood. Here, we developed a systems-genetic approach to characterize quantitative trait loci (QTLs), physiological traits and genes that affect responses to soil moisture deficit in the TSUxKAS mapping population of Arabidopsis thaliana. To determine the effects of candidate genes underlying QTLs, we analyzed gene expression as a covariate within the QTL model in an effort to mechanistically link markers, RNA expression, and the phenotype. This strategy produced ranked lists of candidate genes for several drought-associated traits, including water use efficiency, growth, abscisic acid concentration (ABA), and proline concentration. As a proof of concept, we recovered known causal loci for several QTLs. For other traits, including ABA, we identified novel loci not previously associated with drought. Furthermore, we documented natural variation at two key steps in proline metabolism and demonstrated that the mitochondrial genome differentially affects genomic QTLs to influence proline accumulation. These findings demonstrate that linking genome, transcriptome, and phenotype data holds great promise to extend the utility of genetic mapping, even when QTL effects are modest or complex. © 2015 American Society of Plant Biologists. All rights reserved.

Enhanced astaxanthin production from Haematococcus pluvialis using butylated hydroxyanisole.

PubMed

Shang, Minmin; Ding, Wei; Zhao, Yongteng; Xu, Jun-Wei; Zhao, Peng; Li, Tao; Ma, Huixian; Yu, Xuya

2016-10-20

Haematococcus pluvialis is a promising natural source of high-value antioxidant astaxanthin under stress conditions. Biotic or abiotic elicitors are effective strategies for improving astaxanthin production in H. pluvialis. Butylated hydroxyanisole (BHA) was identified as an effective inducer for H. pluvialis LUGU. Under a treatment of 2mgL(-1) BHA (BHA2), astaxanthin content reached a maximum of 29.03mgg(-1) dry weight (DW) (2.03-fold of that in the control) after 12day of the mid-exponential growth phase. Subsequently, H. pluvialis LUGU was subjected to BHA2 at different growth phases because an appropriate time node for adding elicitors is vital for the entire production to succeed. As a result, the highest astaxanthin content (29.3mgg(-1) DW) was obtained in cells on day 14 (BHA2 14) of the late-exponential growth phase. Furthermore, the samples treated with BHA2 14 and the control group were compared in terms of the transcriptional expression of seven carotenogenesis genes, fatty acid composition, and total accumulated astaxanthin. All selected genes exhibited up-regulated expression profiles, with chy, crtO, and bkt exhibiting higher maximum transcriptional levels than the rest. Oleic acid content increased 33.15-fold, with acp, fad, and kas expression being enhanced on the day when astaxanthin was produced rapidly. Copyright © 2016 Elsevier B.V. All rights reserved.

Structure-Activity Relationships for Rates of Aromatic Amine Oxidation by Manganese Dioxide.

PubMed

Salter-Blanc, Alexandra J; Bylaska, Eric J; Lyon, Molly A; Ness, Stuart C; Tratnyek, Paul G

2016-05-17

New energetic compounds are designed to minimize their potential environmental impacts, which includes their transformation and the fate and effects of their transformation products. The nitro groups of energetic compounds are readily reduced to amines, and the resulting aromatic amines are subject to oxidation and coupling reactions. Manganese dioxide (MnO2) is a common environmental oxidant and model system for kinetic studies of aromatic amine oxidation. In this study, a training set of new and previously reported kinetic data for the oxidation of model and energetic-derived aromatic amines was assembled and subjected to correlation analysis against descriptor variables that ranged from general purpose [Hammett σ constants (σ(-)), pKas of the amines, and energies of the highest occupied molecular orbital (EHOMO)] to specific for the likely rate-limiting step [one-electron oxidation potentials (Eox)]. The selection of calculated descriptors (pKa, EHOMO, and Eox) was based on validation with experimental data. All of the correlations gave satisfactory quantitative structure-activity relationships (QSARs), but they improved with the specificity of the descriptor. The scope of correlation analysis was extended beyond MnO2 to include literature data on aromatic amine oxidation by other environmentally relevant oxidants (ozone, chlorine dioxide, and phosphate and carbonate radicals) by correlating relative rate constants (normalized to 4-chloroaniline) to EHOMO (calculated with a modest level of theory).

A role for NF-κB activity in skin hyperplasia and the development of keratoacanthomata in mice.

PubMed

Poligone, Brian; Hayden, Matthew S; Chen, Luojing; Pentland, Alice P; Jimi, Eijiro; Ghosh, Sankar

2013-01-01

Previous studies have implicated NF-κB signaling in both cutaneous development and oncogenesis. However, these studies have been limited in part by the lethality that results from extreme over- or under-expression of NF-κB in available mouse models. Even cre-driven tissue specific expression of transgenes, or targeted deletion of NF-κB can cause cell death. Therefore, the present study was undertaken to evaluate a novel mouse model of enhanced NF-κB activity in the skin. A knock-in homologous recombination technique was utilized to develop a mouse model (referred to as PD mice) with increased NF-κB activity. The data show that increased NF-κB activity leads to hyperproliferation and dysplasia of the mouse epidermis. Chemical carcinogenesis in the context of enhanced NF-κB activity promotes the development of keratoacanthomata. Our findings support an important role for NF-κB in keratinocyte dysplasia. We have found that enhanced NF-κB activity renders keratinocytes susceptible to hyperproliferation and keratoacanthoma (KA) development but is not sufficient for transformation and SCC development. We therefore propose that NF-κB activation in the absence of additional oncogenic events can promote TNF-dependent, actinic keratosis-like dysplasia and TNF-independent, KAs upon chemical carcinogensis. These studies suggest that resolution of KA cannot occur when NF-κB activation is constitutively enforced.

Role of Modulators in Controlling the Colloidal Stability and Polydispersity of the UiO-66 Metal–Organic Framework

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

Morris, William; Wang, Shunzhi; Cho, David

2017-04-07

Nanoscale UiO-66 Zr6(OH)4O4(C8O4H4)6 has been synthesized with a series of carboxylic acid modulators, R-COOH (where R = H, CH3, CF3, and CHCl2). The phase purity and size of each MOF was confirmed by powder X-ray diffraction, BET surface area analysis, and scanning transmission electron microscopy (STEM). Size control of UiO-66 crystals from 20 nm to over 1 μm was achieved, and confirmed by STEM. The colloidal stability of each MOF was evaluated by dynamic light scattering and was found to be highly dependent on the modulator conditions utilized in the synthesis, with both lower pKa and higher acid concentration resultingmore » in more stable structures. Furthermore, STEM was carried out on both colloidally stable samples and those that exhibited a large degree of aggregation, which allowed for visualization of the different degrees of dispersion of the samples. The use of modulators at higher concentrations and with lower pKas leads to the formation of more defects, as a consequence of terephthalic acid ligands being replaced by modulator molecules, thereby enhancing the colloidal stability of the UiO-66 nanoparticles. These findings could have a significant impact on nanoscale MOF material syntheses and applications, especially in the areas of catalysis and drug delivery.« less

Cutaneous toxicities associated with vemurafenib therapy in 107 patients with BRAF V600E mutation-positive metastatic melanoma, including recognition and management of rare presentations.

PubMed

Sinha, R; Larkin, J; Gore, M; Fearfield, L

2015-10-01

Vemurafenib significantly improved overall survival compared with dacarbazine in patients with metastatic or unresectable BRAF V600E-positive melanoma in the BRIM-3 trial. However, vemurafenib was associated with a number of skin-related adverse events (AEs). To investigate the incidence and management of vemurafenib-associated skin AEs. This retrospective, observational study included adult patients with stage IIIC or IV melanoma who received vemurafenib between March 2010 and August 2013. Patients received oral vemurafenib 960 mg twice daily, with dose interruptions and reductions allowed for AE management. In total 107 patients were treated with vemurafenib during the study period. The most frequent clinically important skin-related AEs were rash (64%), squamoproliferative growths (41%), photosensitivity (40%) and squamous cell carcinoma (SCC) or keratoacanthoma (KA; 20%). Rare cases of granulomatous dermatitis and cutaneous T-cell lymphoma were also found. Rash was manageable with corticosteroids and dose modifications; squamoproliferative growths and SCCs/KAs were treated with cryotherapy and surgical excision, respectively. Patients were counselled regarding phototoxicity. The uncontrolled nature and retrospective design of the study, and the small patient numbers are limitations. Vemurafenib appears to have a predictable and manageable AE profile. Proactive management can limit the impact of AEs on patients, allowing treatment to continue despite toxicities. © 2015 British Association of Dermatologists.

Multi-Objective Optimization of Transmission Lines / Elektropārvades Līnijas Daudzkriteriālā Optimizācija

NASA Astrophysics Data System (ADS)

Berjozkina, S.; Sauhats, A.; Neimane, V.

2013-10-01

Introduction of new advanced electrical connections into a transmission grid reduces the capacity of existing overhead lines (OHLs). At the same time, designing & building of new OHLs and substations involves considerable technical, environmental and economical problems. The authors propose a concept of the multi-objective optimization for selection of transmission line routes, towers (their type, placement and geometry), of conductors, insulators, dampers, earthing and lightning protection systems, span lengths, etc.. The optimization is organized in five stages. At the first and second stages a search for optimum solutions is performed along with determination of the main impacting factors. The next two stages present a two-objective optimization based on Pareto's approach. At the last stage (exemplified by a case study), the probability of the restriction removal conditions is assessed, and preventive measures are identified. The presented approach uses a real line design and is intended for minimizing the total invested capital and maximizing the net present value. In the framework of this approach 20 alternatives have been elaborated, which can successfully be applied in the cases described in the paper. Elektropārvades tīklam rodas nepieciešamība pēc jauniem elektriskajiem pieslēgumiem, kas noved pie esošo gaisvadu līniju jaudas nepietiekamības. Viens no iespējamajiem pastāvošās problēmas risinājumiem ir jaunu gaisvadu līniju un apakšstacijas būvniecība. Gaisvadu līniju projektēšana ir saistīta ar ievērojamām tehniskām, vides un ekonomiskām problēmām. Darbā aprakstīta elektropārvades līnijas optimālās trases izvēles daudzkritēriju optimizācijas koncepcija, ieskaitot balstu tipa, balstu izvietojuma koordināšu, balstu ģeometrijas, vadu tipu un parametru, izolatoru tipu, vibroslāpētāju tipu, zibensaizsardzības un zemēšanas sistēmu, kā arī laidumu garumu izvēles optimizāciju. Optimizācijas uzdevums tiek organizēts piecos posmos. Pirmajā un otrajā posmā tiek meklēta optimālo risinājumu kopa, kā arī noteikti galvenie ietekmējošie faktori. Nākamie divi posmi atspoguļo divkritēriju optimizāciju, izmantojot Pareto pieeju. Pēdējā posmā, kas ilustrēts ar situācijas piemēru, tiek novērtēta ierobežojumu pārkāpumu nosacījumu rašanās varbūtība. Tiek identificēts cēlonis un tā novēršanas metodes. Atspoguļotā pieeja ir balstīta uz reālas līnijas projektēšanas piemēra ar galveno mērķi - mazināt kopējo ieguldīto kapitālu un palielināt pašreizējo neto vērtību. Iegūtie rezultāti aplūkoti šajā darbā.

Solid Biomass Consumption in Households and Greenhouse Gas Emission Reduction in Latvia / CIETĀS Biomasas PATĒRIŅŠ un SILTUMNĪCEFEKTA GĀZU Emisiju SAMAZINĀŠANAS PERSPEKTĪVA Latvijas MĀJSAIMNIECĪBĀS

NASA Astrophysics Data System (ADS)

Kudrenickis, I.; Klavs, G.

2013-12-01

Utilisation of biomass is an important factor in reducing emission of greenhouse gases (GHG); at the same time, high efficiency of biomass combustion technologies is to be ensured to minimise the methane (CH4) emission thus achieving the most efficient reduction in the total GHG emission. The authors analyse the GHG emission breakdown in Latvia among the sectors not included in the EU Emissions Trading Scheme (ETS), and, in the context of emission reduction, evaluate the energy supply in the Latvian household sector, the types of combustion technologies and the used fuels. The trend is considered for the CH4 emission factor during 1990-2010 in the household sector of EU countries, and the numerical index is calculated which illustrates decoupling the consumption of biomass fuel from CH4 emission. To evaluate the perspective of CH4 emission reduction in the Latvian household sector, two scenarios are investigated for efficiency improvement as related to the central heating equipment based on wood fuel. Biomasas izmantošana ir viens no principiālajiem virzieniem siltumnīcefekta gāzu (SEG) emisiju samazināšanā. Maksimāla SEG emisiju samazinājuma panākšanai ir nepieciešams nodrošināt biomasas sadedzināšanas iekārtu augstu efektivitāti, lai minimizētu ar biomasas kurināmā patēriņu saistīto metāna (CH4) emisiju pieaugumu. Autori raksturo Eiropas Savienības (ES) Emisiju kvotu tirdzniecības sistēmas (ETS) un tajā neietilpstošo sektoru (ne-ETS) nozīmi Latvijas SEG emisiju veidošanā, SEG emisiju relatīvo sadalījumu atbilstoši dažādiem ne- ETS sektoriem un SEG emisiju samazināšanas kontekstā analizē Latvijas mājsaimniecību sektora energoapgādi, patērēto kurināmo un izmantotās kurināmā sadedzināšanas tehnoloģijas. Rakstā ir demonstrēta SEG emisiju inventarizācijā pielietotā CH4 emisiju specifiskā faktora mājsaimniecību sektora koksnes kurināmajam skaitlisko vērtību dinamika 1990-2010 gados dažādās ES valstīs. Salīdzinot kurināmā patēriņa un CH4 emisiju apjoma izmaiņas, ir aprēķināts skaitliskais rādītājs, kas raksturo biomasas kurināmā patēriņa un CH4 emisiju "atsaisti" ES valstīs analizējamā laika posmā. Lai kvantitatīvi novērtētu CH4 emisiju samazināšanas perspektīvu Latvijas mājsaimniecību sektorā, autori analizē divus attīstības scenārijus, kas paredz dažādus mājsaimniecību centrālajā apkurē izmantoto koksnes sadedzināšanas iekārtu efektivitātes pieaugumus.

Results of faecal immunochemical test for colorectal cancer screening, in average risk population, in a cohort of 1389 subjects.

PubMed

Miuţescu, Bogdan; Sporea, Ioan; Popescu, Alina; Bota, Simona; Iovănescu, Dana; Burlea, Amelia; Mos, Liana; Miuţescu, Eftimie

2013-01-01

The aim of this study is to evaluate the usefulness of the fecal immunochemical test (FIT) in colorectal cancer screening, detection of precancerous lesions and early colorectal cancer. The study evaluated asymptomatic patients with average risk (no personal or family antecedents of polyps or colorectal cancer), aged between 50 and 74 years. The presence of the occult haemorrhage was tested with the immunochemical faecal test Hem Check 1 (Veda Lab, France). The subjects were not requested to have any dietary or drug restrictions. Colonoscopy was recommended in all subjects that tested positive. In our study, we had a total of 1389 participants who met the inclusion criteria, with a mean age of 61.2 ± 12.8 years, 565 (40.7%) men and 824 (59.3%) women. FIT was positive in 87 individuals (6.3%). In 57/87 subjects (65.5%) with positive FIT, colonoscopy was performed, while the rest of the subjects refused or delayed the investigation. A number of 5 (8.8%) patients were not able to have a complete colonoscopy, due to neoplastic stenosis. The colonoscopies revealed in 10 cases (0.7%) cancer, in 29 cases (2.1%) advanced adenomas and in 15 cases (1.1%) non advanced adenomas from the total participants in the study. The colonoscopies performed revealed a greater percentage of advanced adenomas in the left colon compared to the right colon, 74.1% vs. 28.6% (p<0.001). In our study, FIT had a positivity rate of 6.3%. The detection rate for advanced neoplasia was 2.8% (0.7% for cancer, 2.1% for advanced adenomas) in our study group. Adherence to colonoscopy for FIT-positive subjects was 65.5%.

DFT analysis on the molecular structure, vibrational and electronic spectra of 2-(cyclohexylamino)ethanesulfonic acid.

PubMed

Renuga Devi, T S; Sharmi kumar, J; Ramkumaar, G R

2015-02-25

The FTIR and FT-Raman spectra of 2-(cyclohexylamino)ethanesulfonic acid were recorded in the regions 4000-400 cm(-1) and 4000-50 cm(-1) respectively. The structural and spectroscopic data of the molecule in the ground state were calculated using Hartee-Fock and Density functional method (B3LYP) with the correlation consistent-polarized valence double zeta (cc-pVDZ) basis set and 6-311++G(d,p) basis set. The most stable conformer was optimized and the structural and vibrational parameters were determined based on this. The complete assignments were performed based on the Potential Energy Distribution (PED) of the vibrational modes, calculated using Vibrational Energy Distribution Analysis (VEDA) 4 program. With the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. Thermodynamic properties and Atomic charges were calculated using both Hartee-Fock and density functional method using the cc-pVDZ basis set and compared. The calculated HOMO-LUMO energy gap revealed that charge transfer occurs within the molecule. (1)H and (13)C NMR chemical shifts of the molecule were calculated using Gauge Including Atomic Orbital (GIAO) method and were compared with experimental results. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using Natural Bond Orbital (NBO) analysis. The first order hyperpolarizability (β) and Molecular Electrostatic Potential (MEP) of the molecule was computed using DFT calculations. The electron density based local reactivity descriptor such as Fukui functions were calculated to explain the chemical reactivity site in the molecule. Copyright © 2014 Elsevier B.V. All rights reserved.

Solvent effect in implicit/explicit model on FT-IR, 1H, 13C and 19F NMR, UV-vis and fluorescence spectra, linear, second- and third-nonlinear optical parameters of 2-(trifluoromethyl)benzoic acid: Experimental and computational study

NASA Astrophysics Data System (ADS)

Avcı, Davut; Altürk, Sümeyye; Tamer, Ömer; Kuşbazoğlu, Mustafa; Atalay, Yusuf

2017-09-01

FT-IR, 1H, 13C and 19F NMR, UV-vis and fluorescence spectra for 2-(trifluoromethyl)benzoic acid (2-TFMBA) were recorded. DFT//B3LYP/6-31++G(d,p) calculations were used to determine the optimized molecular geometry, vibrational frequencies, 1H, 13C and 19F GIAO-NMR chemical shifts of 2-TFMBA. The detailed assignments of vibrational frequencies were carried out on the basis of potential energy distribution (PED) by using VEDA program. TD-DFT/B3LYP/6-31++G(d,p) calculations with the PCM (polarizable continuum model) in ethanol and DMSO solvents based on implicit/explicit model and gas phase in the excited state were employed to investigate UV-vis absorption and fluorescence emission wavelengths. The UV-vis and emission spectra were given in ethanol and DMSO solvents, and the major contributions to the electronic transitions were obtained. In addition, the NLO parameters (β, γ and χ(3)) and frontier molecular orbital energies of 2-TFMBA were calculated by using B3LYP/6-31++G(d,p) level. The NLO parameters of 2-TFMBA were compared with that of para-Nitroaniline (pNA) and urea which are the typical NLO materials. The refractive index (n) is calculated by using the Lorentz-Lorenz equation to observe polarization behavior of 2-TFMBA in DMSO and ethanol solvents. In order to investigate intramolecular and hydrogen bonding interactions, NBO calculations were also performed by the same level. To sum up, considering the well-known biological role, photochemical properties of 2-TFMBA were discussed.

Investigation of solvent polarity effect on molecular structure and vibrational spectrum of xanthine with the aid of quantum chemical computations.

PubMed

Polat, Turgay; Yıldırım, Gurcan

2014-04-05

The main scope of this study is to determine the effects of 8 solvents on the geometric structure and vibrational spectra of the title compound, xanthine, by means of the DFT/B3LYP level of theory in the combination with the polarizable conductor continuum model (CPCM) for the first time. After determination of the most-steady state (favored structure) of the xanthine molecule, the role of the solvent polarity on the SCF energy (for the molecule stability), atomic charges (for charge distribution) and dipole moments (for molecular charge transfer) belonging to tautomer is discussed in detail. The results obtained indicate not only the presence of the hydrogen bonding and strong intra-molecular charge transfer (ICT) in the compound but the increment of the molecule stability with the solvent polarity, as well. Moreover, it is noted that the optimized geometric parameters and the theoretical vibrational frequencies are in good agreement with the available experimental results found in the literature. In fact, the correlations between the experimental and theoretical findings for the molecular structures improve with the enhancement of the solvent polarity. At the same time, the dimer forms of the xanthine compound are simulated to describe the effect of intermolecular hydrogen bonding on the molecular geometry and vibrational frequencies. It is found that the CO and NH stretching vibrations shift regularly to lower frequency value with higher IR intensity as the dielectric medium enhances systematically due to the intermolecular NH⋯O hydrogen bonds. Theoretical vibrational spectra are also assigned based on the potential energy distribution (PED) using the VEDA 4 program. Copyright © 2013 Elsevier B.V. All rights reserved.

Spectroscopic (FT-IR, FT-Raman and UV) investigation, NLO, NBO, molecular orbital and MESP analysis of 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid

NASA Astrophysics Data System (ADS)

Govindasamy, P.; Gunasekaran, S.

2015-02-01

In this work, FT-IR and FT-Raman spectra of 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid (abbreviated as 2DCPAPAA) have been reported in the regions 4000-450 cm-1 and 4000-50 cm-1, respectively. The molecular structure, geometry optimization, intensities, vibrational frequencies were obtained by the ab initio and DFT levels of theory B3LYP with 6-311++G(d,p) standard basis set and a different scaling of the calculated wave numbers. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using vibrational energy distribution analysis (VEDA 4) program. The harmonic frequencies were calculated and the scaled values were compared with experimental FT-IR and FT-Raman data. The observed and the calculated frequencies are found to be in good agreement. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The thermodynamic properties of the title compound at different temperature reveal the correlations between standard heat capacities (C) standard entropies (S) standard enthalpy changes (ΔH). The important non-linear optical properties such as electric dipole momentum, polarizability and first hyperpolarizability of 2DCPAPAA have been computed using B3LYP/6-311++G(d,p) quantum chemical calculations. The Natural charges, HOMO, LUMO, chemical hardness (η), chemical potential (μ), Electro negativity (χ) and electrophilicity values (ω) are calculated and reported. The oscillator's strength, wave length, and energy calculated by TD-DFT and 2DCPAPAA is approach complement with the experimental findings. The molecular electrostatic potential (MESP) surfaces of the molecule were constructed.

Evaluation of the bioavailability of major withanolides of Withania somnifera using an in vitro absorption model system

PubMed Central

Devkar, Santosh T.; Kandhare, Amit D.; Sloley, Brian D.; Jagtap, Suresh D.; Lin, James; Tam, Yun K.; Katyare, Surendra S.; Bodhankar, Subhash L.; Hegde, Mahabaleshwar V.

2015-01-01

Withania somnifera (L.) Dunal, shows several pharmacological properties which are attributed mainly to the withanolides present in the root. The efficacy of medicinally active withanolides constituents depends on the absorption and transportation through the intestinal epithelium. We examined these characteristics by employing the Sino-Veda Madin-Darby canine kidney cells culture system, which under in vitro condition shows the absorption characteristics similar to the human intestinal epithelium. Thus, the aim of the present investigation was to assess the bioavailability of individual withanolides. Withanolides were diluted in Hank's buffered saline at a concentration of 2 μg/ml were tested for permeability studies carried out for 1 h duration. Permeability was measured in terms of efflux pump (Peff) in cm/s. Peff values of withanolide A (WN A), withanone (WNN), 1,2-deoxywithastramonolide (1,2 DWM), withanolide B (WN B), withanoside IV-V (WS IV-V), and withaferin A were 4.05 × 10−5, 2.06 × 10−5, 1.97 × 10−5, 1.80 × 10−5, 3.19 × 10−6, 3.03 × 10−6 and 3.30 × 10−7 respectively. In conclusion, the nonpolar and low molecular weight compounds (WN A, WNN, 1,2 DWM, and WN B) were highly permeable. As against this, the glycosylated and polar WS IV and WS V showed low permeability. Surprisingly and paradoxically, the highly biologically active withaferin A was completely impermeable, suggesting that further studies possibly using human epithelial colorectal adenocarcinoma (Caco-2) cells may be needed to delineate the absorption characteristics of withanolides, especially withaferin A. PMID:26605156

Quantum mechanical and spectroscopic (FT-IR, FT-Raman) study, NBO analysis, HOMO-LUMO, first order hyperpolarizability and molecular docking study of methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine by density functional method.

PubMed

Kuruvilla, Tintu K; Prasana, Johanan Christian; Muthu, S; George, Jacob; Mathew, Sheril Ann

2018-01-05

Quantum chemical techniques such as density functional theory (DFT) have become a powerful tool in the investigation of the molecular structure and vibrational spectrum and are finding increasing use in application related to biological systems. The Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) techniques are employed to characterize the title compound. The vibrational frequencies were obtained by DFT/B3LYP calculations with 6-31G(d,p) and 6-311++G(d,p) as basis sets. The geometry of the title compound was optimized. The vibrational assignments and the calculation of Potential Energy Distribution (PED) were carried out using the Vibrational Energy Distribution Analysis (VEDA) software. Molecular electrostatic potential was calculated for the title compound to predict the reactive sites for electrophilic and nucleophilic attack. In addition, the first-order hyperpolarizability, HOMO and LUMO energies, Fukui function and NBO were computed. The thermodynamic properties of the title compound were calculated at different temperatures, revealing the correlations between heat capacity (C), entropy (S) and enthalpy changes (H) with temperatures. Molecular docking studies were also conducted as part of this study. The paper further explains the experimental results which are in line with the theoretical calculations and provide optimistic evidence through molecular docking that the title compound can act as a good antidepressant. It also provides sufficient justification for the title compound to be selected as a good candidate for further studies related to NLO properties. Copyright © 2017. Published by Elsevier B.V.

Spectroscopic (FT-IR, FT-Raman and UV) investigation, NLO, NBO, molecular orbital and MESP analysis of 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid.

PubMed

Govindasamy, P; Gunasekaran, S

2015-02-05

In this work, FT-IR and FT-Raman spectra of 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid (abbreviated as 2DCPAPAA) have been reported in the regions 4000-450cm(-1) and 4000-50cm(-1), respectively. The molecular structure, geometry optimization, intensities, vibrational frequencies were obtained by the ab initio and DFT levels of theory B3LYP with 6-311++G(d,p) standard basis set and a different scaling of the calculated wave numbers. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using vibrational energy distribution analysis (VEDA 4) program. The harmonic frequencies were calculated and the scaled values were compared with experimental FT-IR and FT-Raman data. The observed and the calculated frequencies are found to be in good agreement. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The thermodynamic properties of the title compound at different temperature reveal the correlations between standard heat capacities (C) standard entropies (S) standard enthalpy changes (ΔH). The important non-linear optical properties such as electric dipole momentum, polarizability and first hyperpolarizability of 2DCPAPAA have been computed using B3LYP/6-311++G(d,p) quantum chemical calculations. The Natural charges, HOMO, LUMO, chemical hardness (η), chemical potential (μ), Electro negativity (χ) and electrophilicity values (ω) are calculated and reported. The oscillator's strength, wave length, and energy calculated by TD-DFT and 2DCPAPAA is approach complement with the experimental findings. The molecular electrostatic potential (MESP) surfaces of the molecule were constructed. Copyright © 2014 Elsevier B.V. All rights reserved.

Structural characterization, solvent effects on nuclear magnetic shielding tensors, experimental and theoretical DFT studies on the vibrational and NMR spectra of 3-(acrylamido)phenylboronic acid

NASA Astrophysics Data System (ADS)

Alver, Özgür; Kaya, Mehmet Fatih; Dikmen, Gökhan

2015-12-01

Structural elucidation of 3-(acrylamido)phenylboronic acid (C9H10BNO3) was carried out with 1H, 13C and HETCOR NMR techniques. Solvent effects on nuclear magnetic shielding tensors were examined with deuterated dimethyl sulfoxide, acetone, methanol and water solvents. The correct order of appearance of carbon and hydrogen atoms on NMR scale from highest magnetic field region to the lowest one were investigated using different types of theoretical levels and the details of the levels were presented in this study. Stable structural conformers and vibrational band analysis of the title molecule (C9H10BNO3) were studied both experimental and theoretical viewpoints using FT-IR, Raman spectroscopic methods and density functional theory (DFT). FT-IR and Raman spectra were obtained in the region of 4000-400 cm-1, and 3700-10 cm-1, respectively. Becke-3-Lee-Yang-Parr (B3LYP) hybrid density functional theory method with 6-31++G(d, p) basis set was included in the search for optimized structures and vibrational wavenumbers. Experimental and theoretical results show that after application of a suitable scaling factor density functional B3LYP method resulted in acceptable results for predicting vibrational wavenumbers except OH and NH stretching modes which is most likely arising from increasing unharmonicity in the high wave number region and possible intra and inter molecular interaction at OH edges those of which are not fully taken into consideration in theoretical processes. To make a more quantitative vibrational assignments, potential energy distribution (PED) values were calculated using VEDA 4 (Vibrational Energy Distribution Analysis) program.

Studies on Bee Venom and Its Medical Uses

NASA Astrophysics Data System (ADS)

Ali, Mahmoud Abdu Al-Samie Mohamed

2012-07-01

Use of honey and other bee products in human treatments traced back thousands of years and healing properties are included in many religious texts including the Veda, Bible and Quran. Apitherapy is the use of honey bee products for medical purposes, this include bee venom, raw honey, royal jelly, pollen, propolis, and beeswax. Whereas bee venom therapy is the use of live bee stings (or injectable venom) to treat various diseases such as arthritis, rheumatoid arthritis, multiple sclerosis (MS), lupus, sciatica, low back pain, and tennis elbow to name a few. It refers to any use of venom to assist the body in healing itself. Bee venom contains at least 18 pharmacologically active components including various enzymes, peptides and amines. Sulfur is believed to be the main element in inducing the release of cortisol from the adrenal glands and in protecting the body from infections. Contact with bee venom produces a complex cascade of reactions in the human body. The bee venom is safe for human treatments, the median lethal dose (LD50) for an adult human is 2.8 mg of venom per kg of body weight, i.e. a person weighing 60 kg has a 50% chance of surviving injections totaling 168 mg of bee venom. Assuming each bee injects all its venom and no stings are quickly removed at a maximum of 0.3 mg venom per sting, 560 stings could well be lethal for such a person. For a child weighing 10 kg, as little as 93.33 stings could be fatal. However, most human deaths result from one or few bee stings due to allergic reactions, heart failure or suffocation from swelling around the neck or the mouth. As compare with other human diseases, accidents and other unusual cases, the bee venom is very safe for human treatments.

Endosomal escape and siRNA delivery with cationic shell crosslinked knedel-like nanoparticles with tunable buffering capacities

PubMed Central

Shrestha, Ritu; Elsabahy, Mahmoud; Florez-Malaver, Stephanie; Samarajeewa, Sandani; Wooley, Karen L.

2012-01-01

Cationic shell crosslinked knedel-like nanoparticles (cSCKs) have emerged as a highly efficient transfection agent for nucleic acids delivery. In this study, a new class of cSCKs with tunable buffering capacities has been developed by altering the amounts of histamines and primary amines incorporated into their crosslinked shell regions. The effect of histamine content of these nanoparticles with a hydrodynamic diameter of ca. 20 nm, on the siRNA-binding affinity, cytotoxicity, immunogenicity, and transfection efficiency was investigated. The modification of cSCKs with histamine was found to reduce the siRNA-binding affinity and cellular binding. On the other hand, it significantly reduced the toxicity and immunogenicity of the nanoparticles with subsequent increase in the transfection efficiency. In addition, escape from endosomes was facilitated by having two species of low and high pKas (i.e. histamine and primary amine groups, respectively), as demonstrated by the potentiometric titration experiments and the effect of bafilomycin A1, an inhibitor of the endosomal acidification, on the transfection efficiency of cSCKs. Histamine modification of 15 mol% was a threshold, above which cSCKs with higher histamine content completely lost the ability to bind siRNA and to transfect cells. This study highlights the potential of histamine incorporation to augment the gene silencing activity of cationic nanoparticles, reduce their toxicity, and increase their biocompatibility, which is of particular importance in the design of nucleic acids delivery vectors. PMID:22901966

Analytical Treatment of Forecasts of Electric Energy Consumption in Latvia

NASA Astrophysics Data System (ADS)

Balodis, M.; Gavars, V.; Andersons, J.

2014-06-01

In the paper, the changes in electric energy consumption are analyzed as associated with structural changes in the Latvian economy of postsocialistic period. To the analysis, a particular approach is applied, which consists in comparison of the basic and specific electricity consumption indices in West-, Central-, and East-European states for the time span of 1990-2010, with differences and tendencies of changes revealed. Tendencies of the type are determined for the electric energy consumption in Latvia, and recommendations are given for the use of such indices in the relevant forecasts. Rakstā apskatītas elektroenerģijas patēriņa izmaiņas, kas saistītas ar Latvijas postsociālisma perioda ekonomikas strukturālām izmaiņām. Rakstā dota Latvijas galveno elektroenerģijas patēriņa indikatoru analīze, lietojot īpašu pieeju - Rietumeiropas, Centrāleiropas un Austrumeiropas valstu indikatoru salīdzinājumu. Analizēts periods no 1990. gada līdz 2010. gadam. Salīdzināti Eiropas valstu grupu īpatnējie elektroenerģijas patēriņa indikatori un noskaidrotas to atšķirības un izmaiņu tendences. Noteiktas elektroenerģijas patēriņa izmaiņu tendences Latvijā. Dotas rekomendācijas par šo indikatoru izmantošanu elektroenerģijas patēriņa prognozēšanā. 07.05.2014.

Solid State Physics. Nitrogen Adsorption by Thermoexfoliated Graphite / Slāpekļa Adsorbcija Uz Termoeksfoliētā Grafīta

NASA Astrophysics Data System (ADS)

Grehov, V.; Kalnacs, J.; Matzui, L.; Knite, M.; Murashov, A.; Vilken, A.

2013-02-01

Adsorption by thermochemically exfoliated graphite (TEG) is studied and compared with that by other carbon structures under the same conditions. In BET determination of the specific surface area (SBET) for the TEG samples it was found that good approximation could be observed in two different pressure ranges. Such ranges of BET approximation are also visible in the isotherms of aquadag and milled graphite. The experimental results are discussed and their interpretation proposed Ar sorbcijas iekārtu Autosorb-1 (Quantochrome Instruments Co, Florida, USA) pētīta termiski eksfoliēta grafīta slāpekļa sorbcijas spēja salīdzinājumā ar citu oglekļa struktūru sorbciju tādos pašos apstākļos. Atrasti divi izotermu rajoni, kas raksturojas ar mazu (SBET1) un palielinātu (SBET2) īpatnējo virsmu.. Šāda veida izotermas raksturīgas slikti adsorbējošiem materiāliem, pie kādiem pieder arī akvadags. Labi adsorbējošās oglekļa struktūrām, tādām kā aktīvā ogle un oglekļa nanocaurules, raksturīgas cita veida izotermas. Apspriesta eksperimentālā rezultāta interpretācija

Bootstrap current control studies in the Wendelstein 7-X stellarator using the free-plasma-boundary version of the SIESTA MHD equilibrium code

NASA Astrophysics Data System (ADS)

Peraza-Rodriguez, H.; Reynolds-Barredo, J. M.; Sanchez, R.; Tribaldos, V.; Geiger, J.

2018-02-01

The recently developed free-plasma-boundary version of the SIESTA MHD equilibrium code (Hirshman et al 2011 Phys. Plasmas 18 062504; Peraza-Rodriguez et al 2017 Phys. Plasmas 24 082516) is used for the first time to study scenarios with considerable bootstrap currents for the Wendelstein 7-X (W7-X) stellarator. Bootstrap currents in the range of tens of kAs can lead to the formation of unwanted magnetic island chains or stochastic regions within the plasma and alter the boundary rotational transform due to the small shear in W7-X. The latter issue is of relevance since the island divertor operation of W7-X relies on a proper positioning of magnetic island chains at the plasma edge to control the particle and energy exhaust towards the divertor plates. Two scenarios are examined with the new free-plasma-boundary capabilities of SIESTA: a freely evolving bootstrap current one that illustrates the difficulties arising from the dislocation of the boundary islands, and a second one in which off-axis electron cyclotron current drive (ECCD) is applied to compensate the effects of the bootstrap current and keep the island divertor configuration intact. SIESTA finds that off-axis ECCD is indeed able to keep the location and phase of the edge magnetic island chain unchanged, but it may also lead to an undesired stochastization of parts of the confined plasma if the EC deposition radial profile becomes too narrow.

Kinetic analysis of manure pyrolysis and combustion processes.

PubMed

Fernandez-Lopez, M; Pedrosa-Castro, G J; Valverde, J L; Sanchez-Silva, L

2016-12-01

Due to the depletion of fossil fuel reserves and the environmental issues derived from their use, biomass seems to be an excellent source of renewable energy. In this work, the kinetics of the pyrolysis and combustion of three different biomass waste samples (two dairy manure samples before (Pre) and after (Dig R) anaerobic digestion and one swine manure sample (SW)) was studied by means of thermogravimetric analysis. In this work, three iso-conversional methods (Friedman, Flynn-Wall-Ozawa (FWO) and Kissinger-Akahira-Sunose (KAS)) were compared with the Coats-Redfern method. The E a values of devolatilization stages were in the range of 152-170kJ/mol, 148-178kJ/mol and 156-209kJ/mol for samples Pre, Dig R and SW, respectively. Concerning combustion process, char oxidation stages showed lower E a values than that obtained for the combustion devolatilization stage, being in the range of 140-175kJ/mol, 178-199kJ/mol and 122-144kJ/mol for samples Pre, Dig R and SW, respectively. These results were practically the same for samples Pre and Dig R, which means that the kinetics of the thermochemical processes were not affected by anaerobic digestion. Finally, the distributed activation energy model (DAEM) and the pseudo-multi component stage model (PMSM) were applied to predict the weight loss curves of pyrolysis and combustion. DAEM was the best model that fitted the experimental data. Copyright © 2016 Elsevier Ltd. All rights reserved.

Effect of Bronsted Acids and Bases, and Lewis Acid (Sn(2+)) on the Regiochemistry of the Reaction of Amines with Trifluoromethyl-β-diketones: Reaction of 3-Aminopyrrole to Selectively Produce Regioisomeric 1H-Pyrrolo[3,2-b]pyridines.

PubMed

De Rosa, Michael; Arnold, David; Hartline, Douglas; Truong, Linda; Verner, Roman; Wang, Tianwei; Westin, Christian

2015-12-18

Reaction of 3-aminopyrrole (as its salt) with trifluoromethyl-β-diketones gave γ-1H-pyrrolo[3,2-b]pyridines via reaction at the less reactive carbonyl group. The trifluoromethyl group increased the electrophilicity of the adjacent carbonyl group and decreased the basicity of the hydroxyl group of the CF3 amino alcohol formed. This amino alcohol was formed faster, but its subsequent dehydration to the β-enaminone was slow resulting in the preferential formation of the γ-regioisomer. Reaction of 4,4,4-trifluoro-1-phenyl-1,3-butadione with 3-aminopyrrole was carried out using a series of 6 amine buffers. Yields of the α-1H-pyrrolo[3,2-b]pyridine increased as the pKa of the amine buffer decreased. Surprisingly the yield went down at higher pKas. There was a change in mechanism as the reaction mixture became more basic. With strong amines trifluoromethyl-β-diketones were present mainly or completely as the enolate. Under reductive conditions (3-nitropyrrole/Sn/AcOH/trifluoromethyl-β-diketone) the α-1H-pyrrolo[3,2-b]pyridine was the major product as a result of Lewis acid catalysis by Sn(2+). Similar α-regiochemistry was observed when the reaction of the 3-aminopyrrole salt with trifluoromethyl-β-diketones was carried out in the presence of base and tin(II) acetate.

Tuning of acyl-ACP thioesterase activity directed for tailored fatty acid synthesis.

PubMed

Feng, Yanbin; Zhang, Yunxiu; Wang, Yayue; Liu, Jiao; Liu, Yinghui; Cao, Xupeng; Xue, Song

2018-04-01

Medium-chain fatty acids have attracted significant attention as sources of biofuels in recent years. Acyl-ACP thioesterase, which is considered as the key enzyme to determine the carbon chain length, catalyzes the termination of de novo fatty acid synthesis. Although recombinant medium-chain acyl-ACP thioesterase (TE) affects the fatty acid profile in heterologous cells, tailoring of the fatty acid composition merely by engineering a specific TE is still intractable. In this study, the activity of a C8-C10-specific thioesterase FatB2 from Cuphea hookeriana on C10-ACP was quantified twice as high as that on C8-ACP based on a synthetic C8-C16 acyl-ACP pool in vitro. Whereas in vivo, it was demonstrated that ChFatB2 preferred to accumulate C8 fatty acids with 84.9% composition in the ChFatB2-engineered E. coli strain. To achieve C10 fatty acid production, ChFatB2 was rationally tuned based on structural investigation and enzymatic analysis. An I198E mutant was identified to redistribute the C8-ACP flow, resulting in C10 fatty acid being produced as the principal component at 57.6% of total fatty acids in vivo. It was demonstrated that the activity of TE relative to β-ketoacyl-ACP synthases (KAS) directly determined the fatty acid composition. Our results provide a prospective strategy in tailoring fatty acid synthesis by tuning of TE activities based on TE-ACP interaction.

Energy Consumption of Battery-Operated Screwdriver at Assembling Fixed Threaded Joints / Akumulatora Skrūvgrieža Elektroenerģijas Patēriņa Aprēķins, Veicot Nekustīga Vītņu Savienojuma Salikšanu Atkarībā No Operatora Reakcijas Laika

NASA Astrophysics Data System (ADS)

Grinevich, I.; Mozga, N.; Rudzitis, J.

2013-10-01

The electrical energy consumption of battery-operated screwdrivers, which are widely used in many industries, e.g. automotive, heavy, chemical, etc., can be considerably reduced. This would allow increasing the service life of a battery and reducing the time of its charging, thus increasing the productivity and decreasing the prime cost of this battery. It is shown that up to 17.9% of electrical energy could be saved at assembling fixed threaded joints by removing power from the screwdriver immediately after reaching the required tightening torque. Dotajā rakstā uzmanība tiek pievērsta akumulatora skrūvgrieža elektroenerģijas patēriņa samazināšanas iespējām sakarā ar problēmas aktualitāti šīs grupas plaši pielietotajiem instrumentiem. Elektroenerģijas patēriņa samazināšana masveida ražošanā, kur tiek izmantoti akumulatora skrūvgrieži, ļautu paildzināt akumulatora baterijas kalpošanas mūžu un samazināt uzlādēšanas laiku, kas, savukārt, novestu pie ražības palielināšanas un produkcijas pašizmaksas samazināšanas.

Analysis of Dermatologic Events in Vemurafenib-Treated Patients With Melanoma

PubMed Central

Duvic, Madeleine; Hauschild, Axel; Prieto, Victor G.; Robert, Caroline; Schadendorf, Dirk; Kim, Caroline C.; McCormack, Christopher J.; Myskowski, Patricia L.; Spleiss, Olivia; Trunzer, Kerstin; Su, Fei; Nelson, Betty; Nolop, Keith B.; Grippo, Joseph F.; Lee, Richard J.; Klimek, Matthew J.; Troy, James L.; Joe, Andrew K.

2013-01-01

Background. Vemurafenib has been approved for the treatment of patients with advanced BRAFV600E-mutant melanoma. This report by the Vemurafenib Dermatology Working Group presents the characteristics of dermatologic adverse events (AEs) that occur in vemurafenib-treated patients, including cutaneous squamous cell carcinoma (cuSCC). Methods. Dermatologic AEs were assessed from three ongoing trials of BRAFV600E mutation-positive advanced melanoma. Histologic central review and genetic characterization were completed for a subset of cuSCC lesions. Results. A total of 520 patients received vemurafenib. The most commonly reported AEs were dermatologic AEs, occurring in 92%–95% of patients. Rash was the most common AE (64%–75% of patients), and the most common types were rash not otherwise specified, erythema, maculopapular rash, and folliculitis. Rash development did not appear to correlate with tumor response. Photosensitivity occurred in 35%–63% of patients, and palmar-plantar erythrodysesthesia (PPE) occurred in 8%–10% of patients. The severity of rash, photosensitivity, and PPE were mainly grade 1 or 2. In all, 19%–26% of patients developed cuSCC, mostly keratoacanthomas (KAs). The majority of patients with cuSCC continued therapy without dose reduction after resection. Genetic analysis of 29 cuSCC/KA samples demonstrated HRAS mutations in 41%. Conclusions. Dermatologic AEs associated with vemurafenib treatment in patients with melanoma were generally manageable with supportive care measures. Dose interruptions and/or reductions were required in <10% of patients. PMID:23457002

Blockade of interleukin-6 signalling with siltuximab enhances melphalan cytotoxicity in preclinical models of multiple myeloma.

PubMed

Hunsucker, Sally A; Magarotto, Valeria; Kuhn, Deborah J; Kornblau, Steven M; Wang, Michael; Weber, Donna M; Thomas, Sheeba K; Shah, Jatin J; Voorhees, Peter M; Xie, Hong; Cornfeld, Mark; Nemeth, Jeffrey A; Orlowski, Robert Z

2011-03-01

Signalling through the interleukin (IL)-6 pathway induces proliferation and drug resistance of multiple myeloma cells. We therefore sought to determine whether the IL-6-neutralizing monoclonal antibody siltuximab, formerly CNTO 328, could enhance the activity of melphalan, and to examine some of the mechanisms underlying this interaction. Siltuximab increased the cytotoxicity of melphalan in KAS-6/1, INA-6, ANBL-6, and RPMI 8226 human myeloma cell lines (HMCLs) in an additive-to-synergistic manner, and sensitized resistant RPMI 8226.LR5 cells to melphalan. These anti-proliferative effects were accompanied by enhanced activation of drug-specific apoptosis in HMCLs grown in suspension, and in HMCLs co-cultured with a human-derived stromal cell line. Siltuximab with melphalan enhanced activation of caspase-8, caspase-9, and the downstream effector caspase-3 compared with either of the single agents. This increased induction of cell death occurred in association with enhanced Bak activation. Neutralization of IL-6 also suppressed signalling through the phosphoinositide 3-kinase/Akt pathway, as evidenced by decreased phosphorylation of Akt, p70 S6 kinase and 4E-BP1. Importantly, the siltuximab/melphalan regimen demonstrated enhanced anti-proliferative effects against primary plasma cells derived from patients with myeloma, monoclonal gammopathy of undetermined significance, and amyloidosis. These studies provide a rationale for translation of siltuximab into the clinic in combination with melphalan-based therapies. © 2011 Blackwell Publishing Ltd.

The D-galactose specific lectin of field bean (Dolichos lablab) seed binds sugars with extreme negative cooperativity and half-of-the-sites binding.

PubMed

Rao, Devavratha H; Gowda, Lalitha R

2012-08-15

The field bean (Dolichos lablab) lectin designated as PPO-haemagglutinin (DLL-II) is bifunctional, exhibiting both polyphenol oxidase and haemagglutinating activity. The lectin is unusual in that it binds galactose (Gal), lactose (Lac) and N-acetylgalactosamine (GalNAc) only in the presence of (NH₄)₂SO₄ and exhibits negative cooperativity and half-of-the-sites binding. Circular dichroism, isothermal titration calorimetry and fluorescence quenching were used to assess the sugar binding in the presence of (NH₄)₂O₄. Comparison of the near-UV CD spectra with and without bound sugar revealed ligand induced conformational changes. The intrinsic fluorescence quenching data indicate that DLL-II exhibits weak binding to Gal in the presence of (NH₄)₂SO₄ with a stoichiometry of one bound ligand per dimer. ITC data fitted using a two sets of sites binding model presented a similar picture. The K(a)'s for Gal, Lac and GalNAc in the presence of (NH₄)₂SO₄ were 0.16±0.002, 0.21±0.004 and 8.45±0.78 (×10⁻³) M⁻¹ respectively. The Hill plot for the binding of these sugars to DLL-II was curvilinear with a tangent slope <1.0 indicating negative cooperativity. DLL-II thus exhibits half-of-the-site binding, an extreme form of negative cooperativity in which the second ligand does not bind at all. This is the first report of a legume lectin, exhibiting half-of-the-sites binding. Copyright © 2012 Elsevier Inc. All rights reserved.

Electrostatic dominoes: long distance propagation of mutational effects in photosynthetic reaction centers of Rhodobacter capsulatus.

PubMed

Sebban, P; Maróti, P; Schiffer, M; Hanson, D K

1995-07-04

Two point mutants from the purple bacterium Rhodobacter capsulatus, both modified in the M protein of the photosynthetic reaction center, have been studied by flash-induced absorbance spectroscopy. These strains carry either the M231Arg --> Leu or M43ASN --> Asp mutations, which are located 9 and 15 A, respectively, from the terminal electron acceptor QB. In the wild-type Rb. sphaeroides structure, M231Arg is involved in a conserved salt bridge with H125Glu and H232Glu and M43Asn is located among several polar residues that form or surround the QB binding site. These substitutions were originally uncovered in phenotypic revertants isolated from the photosynthetically incompetent L212Glu-L213Asp --> Ala-Ala site-specific double mutant. As second-site suppressor mutations, they have been shown to restore the proton transfer function that is interrupted in the L212Ala-L213Ala double mutant. The electrostatic effects that are induced in reaction centers by the M231Arg --> Leu and M43Asn --> Asp substitutions are roughly the same in either the double-mutant or wild-type backgrounds. In a reaction center that is otherwise wild type in sequence, they decrease the free energy gap between the QA- and QB- states by 24 +/- 5 and 45 +/- 5 meV, respectively. The pH dependences of K2, the QA-QB <--> QAQB- equilibrium constant, are altered in reaction centers that carry either of these substitutions, revealing differences in the pKas of titratable groups compared to the wild type.(ABSTRACT TRUNCATED AT 250 WORDS)

Molecular mechanisms for generating transmembrane proton gradients

PubMed Central

Gunner, M.R.; Amin, Muhamed; Zhu, Xuyu; Lu, Jianxun

2013-01-01

Membrane proteins use the energy of light or high energy substrates to build a transmembrane proton gradient through a series of reactions leading to proton release into the lower pH compartment (P-side) and proton uptake from the higher pH compartment (N-side). This review considers how the proton affinity of the substrates, cofactors and amino acids are modified in four proteins to drive proton transfers. Bacterial reaction centers (RCs) and photosystem II (PSII) carry out redox chemistry with the species to be oxidized on the P-side while reduction occurs on the N-side of the membrane. Terminal redox cofactors are used which have pKas that are strongly dependent on their redox state, so that protons are lost on oxidation and gained on reduction. Bacteriorhodopsin is a true proton pump. Light activation triggers trans to cis isomerization of a bound retinal. Strong electrostatic interactions within clusters of amino acids are modified by the conformational changes initiated by retinal motion leading to changes in proton affinity, driving transmembrane proton transfer. Cytochrome c oxidase (CcO) catalyzes the reduction of O2 to water. The protons needed for chemistry are bound from the N-side. The reduction chemistry also drives proton pumping from N- to P-side. Overall, in CcO the uptake of 4 electrons to reduce O2 transports 8 charges across the membrane, with each reduction fully coupled to removal of two protons from the N-side, the delivery of one for chemistry and transport of the other to the P-side. PMID:23507617

Assessing Colorectal Cancer Screening Behaviors and Knowledge among At-Risk Hispanics in Southern New Mexico*

PubMed Central

Sanchez, Janeth I.; Palacios, Rebecca; Thompson, Beti; Martinez, Vanessa; O’Connell, Mary A.

2014-01-01

Purpose Colorectal cancer (CRC) mortality rates in New Mexico (NM) continue to be higher than national rates. Hispanic CRC mortality rates in NM surpass those of overall Hispanics in the US. This study was designed to characterize and understand factors contributing to low CRC screening rates in this border region. Methods A CRC Knowledge Assessment Survey (KAS) was administered in either English or Spanish to 247 individuals attending community events throughout southern NM. A subset of these individuals completed an online CRC risk assessment survey managed by the National Cancer Institute (NCI). Data analysis tested for significant differences in knowledge, physician-patient CRC interactions, CRC risk level perception, and screening rates across diverse ethnic and age groups. Results Both CRC knowledge and physician-patient CRC interactions were positively associated with participant screening history. Significant age and ethnic differences for CRC knowledge, physician-patient CRC interactions, and screening history in the NM border sample were also seen. Age-eligible Hispanics (50+) as well as those less than 50 years of age had lower CRC knowledge and were less likely to engage in physician-patient CRC interactions than non-Hispanic Whites (NHWs). The age-eligible Hispanics also reported lower CRC screening rates than their NHW counterparts. Conclusions Low CRC knowledge and limited physician-patient CRC interactions appear to contribute to low screening rates in this NM population. Expanding education and outreach efforts for this border population are essential to promote early CRC detection and thereby decrease overall CRC mortality rates. PMID:25621179

Hemofagocitinė limfohistiocitozė: literatūros apžvalga

PubMed Central

Bereikienė, Simona; Rascon, Jelena

2017-01-01

Hemofagocitinė limfohistiocitozė – tai sindromas, besivystantis dėl sutrikusios imuninio atsako aktyvacijos ir slopinimo pusiausvyros. Išskiriama pirminė (genetinė arba šeiminė) sindromo forma, nulemta genų, dalyvaujančių imuninių ląstelių sąveikoje, mutacijų; ir antrinė (sporadinė) forma, besivystanti dėl infekcijos, navikinio, autoimuninio proceso ar metabolinių sutrikimų. Antrinės hemofagocitinės limfohistiocitozės genetinis pagrindas kol kas nežinomas. Pirminei ir antrinei formoms būdingas toks pats specifinis hiperuždegiminių reakcijų bei klinikinių simptomų kompleksas, kuriuo grindžiama patologijos diagnostika. Tačiau pirminės ir antrinės formų atskyrimas dažnai tampa iššūkiu dėl patologijos retumo, plataus klinikinių požymių spektro, dėl riboto specifinių testų prieinamumo ir, svarbiausia, gydymo taktikos ypatumų. Etiopatogenetinis pirminės formos gydymas yra skubi alogeninė kraujodaros kamieninių ląstelių transplantacija, be kurios išeitis neišvengiamai fatali. Antrinės formos gydymas priklauso nuo klinikinės išraiškos ir ją sukėlusios infekcijos pobūdžio. Labai svarbi laiku atlikta diagnostika norint kuo skubiau pradėti tinkamą gydymą bei pagerinti išgyvenamumą. Hemofagocitinės limfohistiocitozės gydymą komplikuoja didelis su gydymu susijęs mirtingumo dažnis bei ligos polinkis recidyvuoti. PMID:28630593

Spectroscopic study of 2-, 4- and 5-substituents on p Ka values of imidazole heterocycles prone to intramolecular proton-electrons transfer

NASA Astrophysics Data System (ADS)

Eseola, Abiodun O.; Obi-Egbedi, Nelson O.

2010-02-01

New 2-(1H-imidazol-2-yl)phenols ( L1Et- L8tBuPt) bearing a phenolic proton in the vicinity of the imidazole base were prepared and characterized. Experimental studies of the dependence of their protonation/deprotonation equilibrium on substituent identities and intramolecular hydrogen bonding tendencies were carried out using electronic absorption spectroscopy at varying pH values. In order to make comparison, 2-(anthracen-10-yl)-4,5-diphenyl-1H-imidazole ( L9Anthr) bearing no phenolic proton and 4,5-diphenyl-2-(4,5-diphenyl-1H-imidazol-2-yl)-1H-imidazole ( L10BisIm) bearing two symmetrical imidazole base fragments were also prepared and experimentally investigated. DFT calculations were carried out to study frontier orbitals of the investigated molecules. While electron-releasing substituents produced increase in protonation-deprotonation p Kas for the hydroxyl group, values for the imidazole base were mainly affected by polarization of the imidazole ring aromaticity across the 2-imidazole carbon and the 4,5-imidazole carbons axis of the imidazole ring. It was concluded that electron-releasing substituents on the phenol ring and/or electron-withdrawing substituents on 4,5-imidazole carbons negatively affects donor strengths/coordination chemistries of 2-(1H-imidazol-2-yl)phenols, and vice versa. Change of substituents on the phenol ring significantly altered the donor strength of the imidazole base. The understanding of p Ka variation on account of electronic effects of substituents in this work should aid the understanding of biochemical properties and substituent environments of imidazole-containing biomacromolecules.

Computational investigation of kinetics of cross-linking reactions in proteins: importance in structure prediction.

PubMed

Bandyopadhyay, Pradipta; Kuntz, Irwin D

2009-01-01

The determination of protein structure using distance constraints is a new and promising field of study. One implementation involves attaching residues of a protein using a cross-linking agent, followed by protease digestion, analysis of the resulting peptides by mass spectroscopy, and finally sequence threading to detect the protein folds. In the present work, we carry out computational modeling of the kinetics of cross-linking reactions in proteins using the master equation approach. The rate constants of the cross-linking reactions are estimated using the pKas and the solvent-accessible surface areas of the residues involved. This model is tested with fibroblast growth factor (FGF) and cytochrome C. It is consistent with the initial experimental rate data for individual lysine residues for cytochrome C. Our model captures all observed cross-links for FGF and almost 90% of the observed cross-links for cytochrome C, although it also predicts cross-links that were not observed experimentally (false positives). However, the analysis of the false positive results is complicated by the fact that experimental detection of cross-links can be difficult and may depend on specific experimental conditions such as pH, ionic strength. Receiver operator characteristic plots showed that our model does a good job in predicting the observed cross-links. Molecular dynamics simulations showed that for cytochrome C, in general, the two lysines come closer for the observed cross-links as compared to the false positive ones. For FGF, no such clear pattern exists. The kinetic model and MD simulation can be used to study proposed cross-linking protocols.

MCCE analysis of the pKas of introduced buried acids and bases in staphylococcal nuclease.

PubMed

Gunner, M R; Zhu, Xuyu; Klein, Max C

2011-12-01

The pK(a)s of 96 acids and bases introduced into buried sites in the staphylococcal nuclease protein (SNase) were calculated using the multiconformation continuum electrostatics (MCCE) program and the results compared with experimental values. The pK(a)s are obtained by Monte Carlo sampling of coupled side chain protonation and position as a function of pH. The dependence of the results on the protein dielectric constant (ε(prot)) in the continuum electrostatics analysis and on the Lennard-Jones non-electrostatics parameters was evaluated. The pK(a)s of the introduced residues have a clear dependence on ε(prot,) whereas native ionizable residues do not. The native residues have electrostatic interactions with other residues in the protein favoring ionization, which are larger than the desolvation penalty favoring the neutral state. Increasing ε(prot) scales both terms, which for these residues leads to small changes in pK(a). The introduced residues have a larger desolvation penalty and negligible interactions with residues in the protein. For these residues, changing ε(prot) has a large influence on the calculated pK(a). An ε(prot) of 8-10 and a Lennard-Jones scaling of 0.25 is best here. The X-ray crystal structures of the mutated proteins are found to provide somewhat better results than calculations carried out on mutations made in silico. Initial relaxation of the in silico mutations by Gromacs and extensive side chain rotamer sampling within MCCE can significantly improve the match with experiment. Copyright © 2011 Wiley-Liss, Inc.

Soil, Food Security and Human Health

NASA Astrophysics Data System (ADS)

Oliver, Margaret

2017-04-01

"Upon this handful of soil our survival depends. Husband it and it will grow food, our fuel, and our shelter and surround us with beauty. Abuse it and the soil will collapse and die, taking humanity with it" Vedas Sanskrit Scripture, 1500 BC. As the world's population increases issues of food security become more pressing as does the need to sustain soil fertility and to minimize soil degradation. Soil and land are finite resources, and agricultural land is under severe competition from many other uses. Lack of adequate food and food of poor nutritional quality lead to under-nutrition of different degrees, all of which can cause ill- or suboptimal-health. The soil can affect human health directly and indirectly. Direct effects of soil or its constituents result from its ingestion, inhalation or absorption. For example, hook worms enter the body through the skin and cause anaemia, and fungi and dust can be inhaled resulting in respiratory problems. The soil is the source of actinomycetes on which our earliest antibiotics are based (actinomycin, neomycin and streptomycin). Furthermore, it is a potential reservoir of new antibiotics with methods such as functional metagenomics to identify antibiotic resistant genes. Indirect effects of soil arise from the quantity and quality of food that humans consume. Trace elements can have both beneficial and toxic effects on humans, especially where the range for optimal intake is narrow as for selenium. Deficiencies of four trace elements, iodine, iron, selenium and zinc, will be considered because of their substantial effects on human health. Relations between soil and human health are often difficult to extricate because of the many confounding factors present such as the source of food, social factors and so on. Nevertheless, recent scientific understanding of soil processes and factors that affect human health are enabling greater insight into the effects of soil on our health. Multidisciplinary research that includes soil science, agronomy, agricultural sustainability, toxicology, epidemiology and the medical sciences will promote greater understanding of the complex relationships between soil and human health.

Spectroscopic, computational and electrochemical studies on the formation of the copper complex of 1-amino-4-hydroxy-9,10-anthraquinone and effect of it on superoxide formation by NADH dehydrogenase.

PubMed

Roy, Sanjay; Mondal, Palash; Sengupta, Partha Sarathi; Dhak, Debasis; Santra, Ramesh Chandra; Das, Saurabh; Guin, Partha Sarathi

2015-03-28

A 1 : 2 copper(II) complex of 1-amino-4-hydroxy-9,10-anthraquinone (QH) having the molecular formula CuQ2 was prepared and characterized by elemental analysis, NMR, FTIR, UV-vis and mass spectroscopy. The powder diffraction of the solid complex, magnetic susceptibility and ESR spectra were also recorded. The presence of the planar anthraquinone moiety in the complex makes it extremely difficult to obtain a single crystal suitable for X-ray diffraction studies. To overcome this problem, density functional theory (DFT) was used to evaluate an optimized structure of CuQ2. In the optimized structure, it was found that there is a tilt of the two planar aromatic anthraquinone rings of the complex with respect to each other in the two planes containing the O-Cu(II)-O plane. The present study is an important addition to the understanding of the structural aspects of metal-anthracyclines because there are only a few reports on the actual structures of metal-anthracyclines. The theoretical vibrational spectrum of the complex was assigned with the help of vibrational energy distribution analysis (VEDA) using potential energy distribution (PED) and compared with experimental results. Being important in producing the biochemical action of this class of molecules, the electrochemical behavior of the complex was studied in aqueous and non-aqueous solvents to find certain electrochemical parameters. In aqueous media, reduction involves a kinetic effect during electron transfer at an electrode surface, which was characterized very carefully using cyclic voltammetry. Electrochemical studies showed a significant modification in the electrochemical properties of 1-amino-4-hydroxy-9,10-anthraquinone (QH) when bound to Cu(II) in the complex compared to those observed for free QH. This suggests that the copper complex might be a good choice as a biologically active molecule, which was reflected in the lack of stimulated superoxide generation by the complex.

Synthesis, crystal structure analysis, spectral (NMR, FT-IR, FT-Raman and UV-Vis) investigations, molecular docking studies, antimicrobial studies and quantum chemical calculations of a novel 4-chloro-8-methoxyquinoline-2(1H)-one: An effective antimicrobial agent and an inhibition of DNA gyrase and lanosterol-14α-demethylase enzymes

NASA Astrophysics Data System (ADS)

Murugavel, S.; Sundramoorthy, S.; Lakshmanan, D.; Subashini, R.; Pavan Kumar, P.

2017-03-01

The novel title compound 4-chloro-8-methoxyquinoline-2(1H)-one (4CMOQ) has been synthesized by slow evaporation solution growth technique at room temperature. The synthesized 4CMOQ molecule was characterized experimentally by FT-IR, FT-Raman, UV-Vis, NMR and single crystal diffraction (XRD) and theoretically by quantum chemical calculations. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311++G (d,p) basis set in ground state and compared with the experimental data. The entire vibrational assignments of wave numbers were made on the basis of potential energy distribution (PED) by VEDA 4 programme. The nuclear magnetic resonance spectra (1H and 13C NMR) are obtained by using the gauge-invariant atomic orbital (GIAO) method. The change in electron density (ED) in the antibonding orbital's and stabilization energies E(2) of the molecule have been evaluated by natural bond orbital (NBO) analysis to give clear evidence of stabilization. Moreover, electronic characteristics such as HOMO and LUMO energies, Mulliken atomic charges and molecular electrostatic potential surface are investigated. Absorption spectrum analysis, nonlinear optical properties, chemical reactivity descriptors and thermodynamic features are also outlined theoretically. Molecular docking studies were executed to understand the inhibitory activity of 4CMOQ against DNA gyrase and Lanosterol 14 α-demethylase. The antimicrobial activity of 4CMOQ was determined against bacterial strains such as Escherichia coli, Staphylococcus aureus and Pseudomonas aeruginosa and fungal strains such as Aspergillus niger, Monascus purpureus and Penicillium citrinum. The obtained results show that the compound exhibited good to moderate antimicrobial activity.

Characterizing gene sets using discriminative random walks with restart on heterogeneous biological networks.

PubMed

Blatti, Charles; Sinha, Saurabh

2016-07-15

Analysis of co-expressed gene sets typically involves testing for enrichment of different annotations or 'properties' such as biological processes, pathways, transcription factor binding sites, etc., one property at a time. This common approach ignores any known relationships among the properties or the genes themselves. It is believed that known biological relationships among genes and their many properties may be exploited to more accurately reveal commonalities of a gene set. Previous work has sought to achieve this by building biological networks that combine multiple types of gene-gene or gene-property relationships, and performing network analysis to identify other genes and properties most relevant to a given gene set. Most existing network-based approaches for recognizing genes or annotations relevant to a given gene set collapse information about different properties to simplify (homogenize) the networks. We present a network-based method for ranking genes or properties related to a given gene set. Such related genes or properties are identified from among the nodes of a large, heterogeneous network of biological information. Our method involves a random walk with restarts, performed on an initial network with multiple node and edge types that preserve more of the original, specific property information than current methods that operate on homogeneous networks. In this first stage of our algorithm, we find the properties that are the most relevant to the given gene set and extract a subnetwork of the original network, comprising only these relevant properties. We then re-rank genes by their similarity to the given gene set, based on a second random walk with restarts, performed on the above subnetwork. We demonstrate the effectiveness of this algorithm for ranking genes related to Drosophila embryonic development and aggressive responses in the brains of social animals. DRaWR was implemented as an R package available at veda.cs.illinois.edu/DRaWR. blatti@illinois.edu Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press.

History of son preference and sex selection in India and in the west.

PubMed

Bandyopadhyay, Sutapa; Singh, Amarjeet

2003-01-01

In the history of mankind, there was a time when women dominated the world. In due course of time, as the patriarchal societies evolved, the status of women gradually declined. Sons were preferred to daughters. In India, the Brahmin community promoted such customs and rituals, which gave more and more importance to sons eg. Lighting the funeral pyre of the father was told to be a pre-condition for salvation of his spirit. Similarly, in western civilization also women were considered to be weak. In consonance with such a mind-set man has been trying various techniques for sex-selection since antiquity eg. for acquiring a son choosing a special day, time and posture for sexual intercourse, special diet, charms and amulet and prayers etc. In Vedas also punsavana karma has been described as a technique for acquiring a son. Apart from these techniques, female infanticide has also been used as a way to create a male dominated, son-worshipping society. On development of the technique of ultrasonography as an example of progress of science and technology, man has devised a new way of killing females in womb itself, which has resulted in continuous decline in female: male sex ratio in India. To stop this, Indian Govt. promulgated PNDT Act 1994. But considering the widely prevalent practice of use of various regimen of sex-pre-selection by people as well as unscrupulous medical practitioners, Govt. of India has amended this Act (2002). Still, as authors have found in one of their studies, sex-selection drugs are being used widely by north Indians for getting a son. Here, it should be noted that sex-selection methods are being used in west also. But the perspective is different. There, it is not used for female feticide or for acquiring a son. Rather, it is more an effort towards demonstrating the control of man over the NATURE.

Cine-servo lens technology for 4K broadcast and cinematography

NASA Astrophysics Data System (ADS)

Nurishi, Ryuji; Wakazono, Tsuyoshi; Usui, Fumiaki

2015-09-01

Central to the rapid evolution of 4K image capture technology in the past few years, deployment of large-format cameras with Super35mm Single Sensors is increasing in TV production for diverse shows such as dramas, documentaries, wildlife, and sports. While large format image capture has been the standard in the cinema world for quite some time, the recent experiences within the broadcast industry have revealed a variety of requirement differences for large format lenses compared to those of the cinema industry. A typical requirement for a broadcast lens is a considerably higher zoom ratio in order to avoid changing lenses in the middle of a live event, which is mostly not the case for traditional cinema productions. Another example is the need for compact size, light weight, and servo operability for a single camera operator shooting in a shoulder-mount ENG style. On the other hand, there are new requirements that are common to both worlds, such as smooth and seamless change in angle of view throughout the long zoom range, which potentially offers new image expression that never existed in the past. This paper will discuss the requirements from the two industries of cinema and broadcast, while at the same time introducing the new technologies and new optical design concepts applied to our latest "CINE-SERVO" lens series which presently consists of two models, CN7x17KAS-S and CN20x50IAS-H. It will further explain how Canon has realized 4K optical performance and fast servo control while simultaneously achieving compact size, light weight and high zoom ratio, by referring to patent-pending technologies such as the optical power layout, lens construction, and glass material combinations.

Inactivation of the inhA-Encoded Fatty Acid Synthase II (FASII) Enoyl-Acyl Carrier Protein Reductase Induces Accumulation of the FASI End Products and Cell Lysis of Mycobacterium smegmatis

PubMed Central

Vilchèze, Catherine; Morbidoni, Hector R.; Weisbrod, Torin R.; Iwamoto, Hiroyuki; Kuo, Mack; Sacchettini, James C.; Jacobs, William R.

2000-01-01

The mechanism of action of isoniazid (INH), a first-line antituberculosis drug, is complex, as mutations in at least five different genes (katG, inhA, ahpC, kasA, and ndh) have been found to correlate with isoniazid resistance. Despite this complexity, a preponderance of evidence implicates inhA, which codes for an enoyl-acyl carrier protein reductase of the fatty acid synthase II (FASII), as the primary target of INH. However, INH treatment of Mycobacterium tuberculosis causes the accumulation of hexacosanoic acid (C26:0), a result unexpected for the blocking of an enoyl-reductase. To test whether inactivation of InhA is identical to INH treatment of mycobacteria, we isolated a temperature-sensitive mutation in the inhA gene of Mycobacterium smegmatis that rendered InhA inactive at 42°C. Thermal inactivation of InhA in M. smegmatis resulted in the inhibition of mycolic acid biosynthesis, a decrease in hexadecanoic acid (C16:0) and a concomitant increase of tetracosanoic acid (C24:0) in a manner equivalent to that seen in INH-treated cells. Similarly, INH treatment of Mycobacterium bovis BCG caused an inhibition of mycolic acid biosynthesis, a decrease in C16:0, and a concomitant accumulation of C26:0. Moreover, the InhA-inactivated cells, like INH-treated cells, underwent a drastic morphological change, leading to cell lysis. These data show that InhA inactivation, alone, is sufficient to induce the accumulation of saturated fatty acids, cell wall alterations, and cell lysis and are consistent with InhA being a primary target of INH. PMID:10869086

WAX INDUCER1 (HvWIN1) transcription factor regulates free fatty acid biosynthetic genes to reinforce cuticle to resist Fusarium head blight in barley spikelets

PubMed Central

Kumar, Arun; Yogendra, Kalenahalli N.; Karre, Shailesh; Kushalappa, Ajjamada C.; Dion, Yves; Choo, Thin M.

2016-01-01

Fusarium head blight (FHB), caused by Fusarium graminearum, is one of the most devastating diseases of wheat and barley. Resistance to FHB is highly complex and quantitative in nature, and is most often classified as resistance to spikelet infection and resistance to spread of pathogen through the rachis. In the present study, a resistant (CI9831) and a susceptible (H106-371) two-row barley genotypes, with contrasting levels of spikelet resistance to FHB, pathogen or mock-inoculated, were profiled for metabolites based on liquid chromatography and high resolution mass spectrometry. The key resistance-related (RR) metabolites belonging to fatty acids, phenylpropanoids, flavonoids and terpenoid biosynthetic pathways were identified. The free fatty acids (FFAs) linoleic and palmitic acids were among the highest fold change RR induced (RRI) metabolites. These FFAs are deposited as cutin monomers and oligomers to reinforce the cuticle, which acts as a barrier to pathogen entry. Quantitative real-time PCR studies revealed higher expressions of KAS2, CYP86A2, CYP89A2, LACS2 and WAX INDUCER1 (HvWIN1) transcription factor in the pathogen-inoculated resistant genotype than in the susceptible genotype. Knockdown of HvWIN1 by virus-induced genes silencing (VIGS) in resistant genotype upon pathogen inoculation increased the disease severity and fungal biomass, and decreased the abundance of FFAs like linoleic and palmitic acids. Notably, the expression of CYP86A2, CYP89A2 and LAC2 genes was also suppressed, proving the link of HvWIN1 in regulating these genes in cuticle biosynthesis as a defense response. PMID:27194736

Rosette iron deficiency transcript and microRNA profiling reveals links between copper and iron homeostasis in Arabidopsis thaliana

PubMed Central

Waters, Brian M.; Stein, Ricardo J.

2012-01-01

Iron (Fe) is an essential plant micronutrient, and its deficiency limits plant growth and development on alkaline soils. Under Fe deficiency, plant responses include up-regulation of genes involved in Fe uptake from the soil. However, little is known about shoot responses to Fe deficiency. Using microarrays to probe gene expression in Kas-1 and Tsu-1 ecotypes of Arabidopsis thaliana, and comparison with existing Col-0 data, revealed conserved rosette gene expression responses to Fe deficiency. Fe-regulated genes included known metal homeostasis-related genes, and a number of genes of unknown function. Several genes responded to Fe deficiency in both roots and rosettes. Fe deficiency led to up-regulation of Cu,Zn superoxide dismutase (SOD) genes CSD1 and CSD2, and down-regulation of FeSOD genes FSD1 and FSD2. Eight microRNAs were found to respond to Fe deficiency. Three of these (miR397a, miR398a, and miR398b/c) are known to regulate transcripts of Cu-containing proteins, and were down-regulated by Fe deficiency, suggesting that they could be involved in plant adaptation to Fe limitation. Indeed, Fe deficiency led to accumulation of Cu in rosettes, prior to any detectable decrease in Fe concentration. ccs1 mutants that lack functional Cu,ZnSOD proteins were prone to greater oxidative stress under Fe deficiency, indicating that increased Cu concentration under Fe limitation has an important role in oxidative stress prevention. The present results show that Cu accumulation, microRNA regulation, and associated differential expression of Fe and CuSOD genes are coordinated responses to Fe limitation. PMID:22962679

Loss of compatibility might explain resistance of the Arabidopsis thaliana accession Te-0 to Golovinomyces cichoracearum.

PubMed

Fabro, Georgina; Alvarez, María Elena

2012-08-11

The establishment of compatibility between plants and pathogens requires compliance with various conditions, such as recognition of the right host, suppression of defence mechanisms, and maintenance of an environment allowing pathogen reproduction. To date, most of the plant factors required to sustain compatibility remain unknown, with the few best characterized being those interfering with defence responses. A suitable system to study host compatibility factors is the interaction between Arabidopsis thaliana and the powdery mildew (PM) Golovinomyces cichoracearum. As an obligate biotrophic pathogen, this fungus must establish compatibility in order to perpetuate. In turn, A. thaliana displays natural variation for susceptibility to this invader, with some accessions showing full susceptibility (Col-0), and others monogenic dominant resistance (Kas-1). Interestingly, Te-0, among other accessions, displays recessive partial resistance to this PM. In this study, we characterized the interaction of G. cichoracearum with Te-0 plants to investigate the basis of this plant resistance. We found that Te-0's incompatibility was not associated with hyper-activation of host inducible defences. Te-0 plants allowed germination of conidia and development of functional haustoria, but could not support the formation of mature conidiophores. Using a suppressive subtractive hybridization technique, we identified plant genes showing differential expression between resistant Te-0 and susceptible Col-0 plants at the fungal pre-conidiation stage. Te-0 resistance is likely caused by loss of host compatibility and not by stimulation of inducible defences. Conidiophores formation is the main constraint for completion of fungal life cycle in Te-0 plants. The system here described allowed the identification of genes proposed as markers for susceptibility to this PM.

Uncovering Specific Electrostatic Interactions in the Denatured States of Proteins

PubMed Central

Shen, Jana K.

2010-01-01

The stability and folding of proteins are modulated by energetically significant interactions in the denatured state that is in equilibrium with the native state. These interactions remain largely invisible to current experimental techniques, however, due to the sparse population and conformational heterogeneity of the denatured-state ensemble under folding conditions. Molecular dynamics simulations using physics-based force fields can in principle offer atomistic details of the denatured state. However, practical applications are plagued with the lack of rigorous means to validate microscopic information and deficiencies in force fields and solvent models. This study presents a method based on coupled titration and molecular dynamics sampling of the denatured state starting from the extended sequence under native conditions. The resulting denatured-state pKas allow for the prediction of experimental observables such as pH- and mutation-induced stability changes. I show the capability and use of the method by investigating the electrostatic interactions in the denatured states of wild-type and K12M mutant of NTL9 protein. This study shows that the major errors in electrostatics can be identified by validating the titration properties of the fragment peptides derived from the sequence of the intact protein. Consistent with experimental evidence, our simulations show a significantly depressed pKa for Asp8 in the denatured state of wild-type, which is due to a nonnative interaction between Asp8 and Lys12. Interestingly, the simulation also shows a nonnative interaction between Asp8 and Glu48 in the denatured state of the mutant. I believe the presented method is general and can be applied to extract and validate microscopic electrostatics of the entire folding energy landscape. PMID:20682271

Loss of compatibility might explain resistance of the Arabidopsis thaliana accession Te-0 to Golovinomyces cichoracearum

PubMed Central

2012-01-01

Background The establishment of compatibility between plants and pathogens requires compliance with various conditions, such as recognition of the right host, suppression of defence mechanisms, and maintenance of an environment allowing pathogen reproduction. To date, most of the plant factors required to sustain compatibility remain unknown, with the few best characterized being those interfering with defence responses. A suitable system to study host compatibility factors is the interaction between Arabidopsis thaliana and the powdery mildew (PM) Golovinomyces cichoracearum. As an obligate biotrophic pathogen, this fungus must establish compatibility in order to perpetuate. In turn, A. thaliana displays natural variation for susceptibility to this invader, with some accessions showing full susceptibility (Col-0), and others monogenic dominant resistance (Kas-1). Interestingly, Te-0, among other accessions, displays recessive partial resistance to this PM. Results In this study, we characterized the interaction of G. cichoracearum with Te-0 plants to investigate the basis of this plant resistance. We found that Te-0´s incompatibility was not associated with hyper-activation of host inducible defences. Te-0 plants allowed germination of conidia and development of functional haustoria, but could not support the formation of mature conidiophores. Using a suppressive subtractive hybridization technique, we identified plant genes showing differential expression between resistant Te-0 and susceptible Col-0 plants at the fungal pre-conidiation stage. Conclusions Te-0 resistance is likely caused by loss of host compatibility and not by stimulation of inducible defences. Conidiophores formation is the main constraint for completion of fungal life cycle in Te-0 plants. The system here described allowed the identification of genes proposed as markers for susceptibility to this PM. PMID:22883024

Bohr effect of hemoglobins: Accounting for differences in magnitude.

PubMed

Okonjo, Kehinde O

2015-09-07

The basis of the difference in the Bohr effect of various hemoglobins has remained enigmatic for decades. Fourteen amino acid residues, identical in pairs and located at specific 'Bohr group positions' in human hemoglobin, are implicated in the Bohr effect. All 14 are present in mouse, 11 in dog, eight in pigeon and 13 in guinea pig hemoglobin. The Bohr data for human and mouse hemoglobin are identical: the 14 Bohr groups appear at identical positions in both molecules. The dog data are different from the human because three Bohr group positions are occupied by non-ionizable groups in dog hemoglobin; the pigeon data are vastly different from the human because six Bohr group positions are occupied by non-ionizable groups in pigeon hemoglobin. The guinea pig data are quite complex. Quantitative analyses showed that only the pigeon data could be fitted with the Wyman equation for the Bohr effect. We demonstrate that, apart from guinea pig hemoglobin, the difference between the Bohr effect of each of the other hemoglobins and of pigeon hemoglobin can be accounted for quantitatively on the basis of the occupation of some of their Bohr group positions by non-ionizable groups in pigeon hemoglobin. We attribute the anomalous guinea pig result to a new salt-bridge formed in its R2 quaternary structure between the terminal NH3(+) group of one β-chain and the COO(-) terminal group of the partner β-chain in the same molecule. The pKas of this NH3(+) group are 6.33 in the R2 and 4.59 in the T state. Copyright © 2015 Elsevier Ltd. All rights reserved.

Thermal degradation of paper industry wastes from a recovered paper mill using TGA. Characterization and gasification test.

PubMed

Arenales Rivera, Jorge; Pérez López, Virginia; Ramos Casado, Raquel; Sánchez Hervás, José-María

2016-01-01

In this survey, a refuse derived fuel (RDF) was produced from paper industry wastes through a mechanical treatment (MT). The two main wastes generated from a recovered paper mill were rejects and de-inking sludge, which were produced principally in the pulping and de-inking processes, respectively. This work presents raw wastes characterization, fuel preparation and gasification tests performed in a circulating fluidized bed (CFB) gasifier pilot plant. The characterization was carried out by proximate and ultimate analysis. Several blends of pre-conditioned rejects and de-inking sludge were densified by means of pelletizing, studying the energy consumption and its quality properties. Besides, thermal degradation of blends was studied under thermogravimetric analysis (TGA). The experimental runs were made from 30 to 900°C in nitrogen atmosphere at three heating ranges, β=5, 10 and 20°C/min. Two thermal stages were identified during the thermal degradation, which are linked to cellulose and plastic degradation. In addition, kinetics parameters were estimated by the application of non-isothermal methods: Kissinger-Akahira-Sunose (KAS), Flynn-Ozawa-Wall (FOW) and Coats and Redfern. The activation energy values were about 140-160 kJ/mol and 60-80 kJ/mol for plastic and cellulosic materials, respectively. Regarding waste valorisation, a blend composed of 95% of rejects and 5% of de-inking sludge was selected for gasification tests. The energy consumption during the preparation was recorded and a gasification tests were done to prove the usability of these pellets in a CFB gasifier. The main results were a net calorific value (NCV) of 5 MJ/Nm(3) and a total tar content of 11.44 g/Nm(3) at an equivalence ratio (ER) of 0.3. Copyright © 2015 Elsevier Ltd. All rights reserved.

Heterologous production of kasugamycin, an aminoglycoside antibiotic from Streptomyces kasugaensis, in Streptomyces lividans and Rhodococcus erythropolis L-88 by constitutive expression of the biosynthetic gene cluster.

PubMed

Kasuga, Kano; Sasaki, Akira; Matsuo, Takashi; Yamamoto, Chika; Minato, Yuiko; Kuwahara, Naoya; Fujii, Chikako; Kobayashi, Masayuki; Agematu, Hitosi; Tamura, Tomohiro; Komatsu, Mamoru; Ishikawa, Jun; Ikeda, Haruo; Kojima, Ikuo

2017-05-01

Kasugamycin (KSM), an aminoglycoside antibiotic isolated from Streptomyces kasugaensis cultures, has been used against rice blast disease for more than 50 years. We cloned the KSM biosynthetic gene (KBG) cluster from S. kasugaensis MB273-C4 and constructed three KBG cassettes (i.e., cassettes I-III) to enable heterologous production of KSM in many actinomycetes by constitutive expression of KBGs. Cassette I comprised all putative transcriptional units in the cluster, but it was placed under the control of the P neo promoter from Tn5. It was not maintained stably in Streptomyces lividans and did not transform Rhodococcus erythropolis. Cassette II retained the original arrangement of KBGs, except that the promoter of kasT, the specific activator gene for KBG, was replaced with P rpsJ , the constitutive promoter of rpsJ from Streptomyces avermitilis. To enhance the intracellular concentration of myo-inositol, an expression cassette of ino1 encoding the inositol-1-phosphate synthase from S. avermitilis was inserted into cassette II to generate cassette III. These two cassettes showed stable maintenance in S. lividans and R. erythropolis to produce KSM. Particularly, the transformants of S. lividans induced KSM production up to the same levels as those produced by S. kasugaensis. Furthermore, cassette III induced more KSM accumulation than cassette II in R. erythropolis, suggesting an exogenous supply of myo-inositol by the ino1 expression in the host. Cassettes II and III appear to be useful for heterologous KSM production in actinomycetes. Rhodococcus exhibiting a spherical form in liquid cultivation is also a promising heterologous host for antibiotic fermentation.

Electric Machines with Non-Radially Mounted Rectangular Permanent Magnets / Elektriskās Mašīnas Ar Prizmatiskiem Neradiāli Novietotiem Pastāvīgajiem Magnētiem

NASA Astrophysics Data System (ADS)

Levin, N.; Pugachev, V.; Dirba, J.; Lavrinovicha, L.

2013-04-01

The authors analyze the advantages and disadvantages of brushless synchronous electric machines with radially and non-radially mounted rectangular permanent magnets. The results show that the proposed nonradial mounting of permanent magnets considered in the paper, in several cases (e.g. multi-pole brushless generators with tooth windings of the armature) allows achievement of the following advantages: better technology of manufacturing the electric machine owing to simple packing of the stator winding in the stator open slots, which also increases the copper slot fillfactor; reduction in the mass-and-size of permanent magnets at least twice; significantly lower cost of the electric machine; and, finally, its greater specific power. Darbā tiek analizētas priekšrocības un trūkumi sinhronām bezkontaktu mašīnām ar radiāli un neradiāli novietotiem prizmatiskiem pastāvīgajiem magnētiem. Parādīts, ka vairākos gadījumos, piemēram, daudzpolu bezkontaktu sinhronajos ģeneratoros ar zobu tinumiem, neradiāls pastāvīgo magnētu izvietojums nodrošina vairākas priekšrocības: uzlabojas mašīnas izgatavošanas tehnoloģija, jo statora atvērtajās rievās vieglāk novietot tinumus un iespējams sasniegt augstāku rievas aizpildījuma koeficientu; samazinās pastāvīgo magnētu masa un izmaksas; palielinās mašīnas īpatnēja jauda.

Development and Experimental Study of Phantoms for Mapping Skin Chromophores

NASA Astrophysics Data System (ADS)

Silapetere, A.; Spigulis, J.; Saknite, I.

2014-06-01

Skin chromophore phantoms are widely used for better understanding of the light interaction with tissue and for calibration of skin diagnostic imaging techniques. In this work, different phantoms were examined and compared in order to find biologically equivalent substances that are the most promising for this purpose. For mimicking the skin medium and layered structure, a fibrin matrix with epidermal and dermal cell inclusion was used. Synthesized bilirubin, red blood cells and nigrosin were taken as absorbers. For spectral analysis of the developed phantoms a computer-aided multispectral imaging system Nuance 2.4 (Cambridge Research & Instrumentation, Inc., USA) was used. In this study, skin phantoms were created using such substances as bilirubin, melanin, haemoglobin and nigrosin Mūsdienās multispektrālās attēlošanas iekārtas izmanto ādas parametru un fizioloģisko procesu aprakstīšanai gan pētniecības, gan diagnostikas nolūkiem. Iekārtu darbības uzlabošanai ir nepieciešams labāk saprast gaismas mijiedarbību ar audiem, kā arī veikt šo iekārtu kalibrēšanu ar ādas maketu. Redzamā un tuvā infrasarkanā optiskā diapazona spektroskopijā ir svarīgi ādas maketi, kas simulē audu slāņaino struktūru un ķīmiskās īpašības, kā arī maketi, kas ir bioloģiski līdzvērtīgi. Šajā pētījumā tika izveidots ādas makets no bioloģiskām un ķīmiski sintezētām struktūrām. Ādas maketa izveidei tika izmantota fibrīna matrica ar dermālo un epidermālo šūnu piejaukumu, lai imitētu ādas slāņaino struktūru. Fibrīna matrica tiek veidota no 0,47 ml asins plazmas, 0,4 ml fizioloģiskā šķīduma, 0,8 μl treneksāmskābes un 89,4 μl kalcija glukanāta. Izveidoto matricu ievieto šūnu inkubatorā, lai tā polimerizētos. Nākošais slānis tiek veidots ar dermālo šūnu piejaukumu (180-270 šūnas), un pēdējais fibrīna matriksa slānis tiek veidots ar epidermālo šūnu piejaukumu (270 šūnas) un šūnu augšanu veicinošu serumu (FBS). Šūnu kultivēšanai nepieciešamas vismaz divas nedēļas. Šajā slāņainajā struktūrā ir iespējams pievienot ādas hromoforu simulējošus iekļāvumus. Optiskajā diapazonā no 450-900 nm ādas hromoforas, kurām ir visizteiktākais spektrs, ir bilirubīns, melanīns un hemoglobīns. Lai simulētu ādas hromoforu spektrālās īpašības, tika izmantots sintezēts bilirubīns, eritrocītu masa un nigrozīns. Lai izpētītu šī maketa iekārtu kalibrēšanas potenciālu, tika izveidoti 76 paraugi, kur katros 24 paraugos bija pievienots viens no absorbentiem ar dažādām koncentrācijām. Pilna ādas maketa audzēšanai nepieciešamas divas nedēļas, lai ātrāk tiktu iegūti pirmie rezultāti tika veidoti maketi bez dermālo un epidermālo šūnu piejaukuma. Fibrīna matricas un ādas imitējošā maketa absorbcijas spējas ir mazas salīdzinājumā ar hromoforu absorbcijas spējām. Lai novērtētu maketu, kas paredzēti konkrētu hromoforu spektrālo īpašību imitēšanai, iespējams veikt eksperimentus ar fibrīna matricu, kuras izveidošanai ir nepieciešama viena diena. Sintezētā bilirubīna koncentrācijas tika mainītas robežās no 0,01-2,00 mg/ml, melanīna optisko īpašību simulējošās vielas nigrozīna koncentrācija tika mainīta no 1,5 - 312,8 μg/ml, eritrocītu masas koncentrācija mainījās no 0,2 - 42,4 mg/ml.Mērījumi tika veikti, izmantojot multispektrālās attēlošanas iekārtu Cri Nuance 2.4. (Cambridge Research & Instrumentation, Inc., Amerikas Savienotās Valstis). Absorbcijas spektrs tika apstrādāts, izmantojot Microsoft Office Excel 2007. Iegūtajos rezultātos ir iespējams redzēt, ka piedāvātais ādas makets spēj simulēt ādas optiskās īpašības. Izmantotie absorbenti - sintezētais bilirubīns, nigrozīns un eritrocītu masa - spēj simulēt ādas hromoforu spektrālās īpašības. Palielinot absorbentu koncentrāciju paraugā, palielinās absorbcijas spektra maksimālā intensitāte. Izveidotais ādas makets varētu būt izmantojams iekārtu kalibrēšanai, taču šis makets nav piemērots starplaboratoriju iekārtu salīdzināšanai, jo tas nav stabils laikā

Molecular structure, vibrational spectroscopic analysis (IR & Raman), HOMO-LUMO and NBO analysis of anti-cancer drug sunitinib using DFT method

NASA Astrophysics Data System (ADS)

Mıhçıokur, Özlem; Özpozan, Talat

2017-12-01

Oxindole and its derivatives have wide applications in different industries such as in synthetic & natural fibers, dyes for hair and plastic materials in addition to their biological importance. In the present study, one of the oxindole derivatives, N-(2-diethylaminoethyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (Sunitinib), which is used as an anti-cancer drug, was investigated in terms of structural, vibrational spectroscopic and theoretical analysis. The calculations have been performed for gaseous, aqueous and DMSO phases, respectively. Potential Energy Surface (PES) scan has been carrried out to obtain the most stable structures of all the phases of the title molecule using B3LYP/6-31G(d,p) level and the geometrical variations among them are discussed. The solvent effect for Sunitinib in aqueous and DMSO phases have been performed by means of the self-consistent recognition reaction field (SCRF) method as implemented in the integral equation formalism polarized continuum model (IEFPCM). On the other hand, NBO analysis has been carried out to understand probable hydrogen bonding sites and charge transfers. Additionally, the HOMO and the LUMO energies are calculated using B3LYP/6-31G(d,p) to determine the intra molecular charge transfers (ICT) within the molecule and the kinetic stabilities for each phases. The molecular electrostatic potential surface (MESP) has been plotted over the optimized structure to estimate the reactive sites of electrophilic and nucleophilic attacks regarding Sunitinib molecule. The potential energy distribution (PED) has been calculated using VEDA4 program and vibrational assignments of the experimental spectra (IR & Raman) have been elucidated by means of the calculated vibrational spectra. The observed vibrational spectra of Sunitinib is compared with the calculated spectra obtained by using B3LYP functional both with 6-31G(d,p) and 6-311++G(d,p) basis sets. Theoretical results indicate that the best correlation with experimental data is obtained with B3LYP/6-311++G(d,p) method.

Effect of standardized extract of Bacopa monnieri (CDRI-08) on testicular functions in adult male mice.

PubMed

Patel, Shishir Kumar; Singh, Shilpi; Singh, Hemant Kumar; Singh, Shio Kumar

2017-02-02

Bacopa monnieri (BM) has been used in India since the time of Rig-Veda for augmentation of learning, memory, brain health etc. The memory augmenting effect of BM is well documented. CDRI-08 is a standardized extract of Bacopa monnieri, but its effect on the male reproductive health has not been investigated. Therefore, the aim of the present study was to examine the effect of CDRI-08 administration on the male reproductive organs with special emphasis on testis in adult mice. CDRI-08, containing at least 55% bacosides (the major constituent of BM), was investigated for its effect on testicular functions in adult Parkes (P) mice. A suspension of CDRI-08 was orally administered in doses of 40 and 80mgkg -1 body weight day -1 for 28 days and various male reproductive end points were evaluated. Compared to control, CDRI-08 treatment caused a significant increase (p<0.05) in spermatogenic cell density (germinal epithelial height: control, 55.03±4.22 vs 40mg, 67.15±2.65 and 80mg, 69.93±3.76; and tubular diameter: control, 206.55±2.62 vs 80mg, 253.23±12.19), PCNA index (control, 59.85±2.09 vs 40mg, 82.17±1.56 and 80mg, 84.05±3.51) and in steroidogenic indices in the testis, and in sperm viability (control, 0.67±0.010 vs 80mg, 0.80±0.04) in cauda epididymidis of the treated mice. On the other hand, however, the same treatment caused a significant decrease (p<0.05) in abnormal sperm morphology (control, 21.72±1.06 vs 40mg, 10.63±1.50 and 80mg, 15.86±0.87) in cauda epididymidis, and in lipid peroxidation level in testis of the treated mice compared to controls. The results suggest that treatment with CDRI-08 extract improves sperm quality, and spermatogenic cell density and steroidogenic indices in the testis of P mice. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

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

Johnston, Ryne C.; Zhou, Jing; Smith, Jeremy C.

In redox processes in complex transition metal-containing species are often intimately associated with changes in ligand protonation states and metal coordination number. Moreover, a major challenge is therefore to develop consistent computational approaches for computing pH-dependent redox and ligand dissociation properties of organometallic species. Reduction of the Co center in the vitamin B12 derivative aquacobalamin can be accompanied by ligand dissociation, protonation, or both, making these properties difficult to compute accurately. We examine this challenge here by using density functional theory and continuum solvation to compute Co ligand binding equilibrium constants (Kon/off), pKas and reduction potentials for models of aquacobalaminmore » in aqueous solution. We consider two models for cobalamin ligand coordination: the first follows the hexa, penta, tetra coordination scheme for Co III, Co II, and Co I species, respectively, and the second model features saturation of each vacant axial coordination site on Co II and Co I species with a single, explicit water molecule to maintain six directly interacting ligands or water molecules in each oxidation state. Comparing these two coordination schemes in combination with five dispersion-corrected density functionals, we find that the accuracy of the computed properties is largely independent of the scheme used, but including only a continuum representation of the solvent yields marginally better results than saturating the first solvation shell around Co throughout. PBE performs best, displaying balanced accuracy and superior performance overall, with RMS errors of 80 mV for seven reduction potentials, 2.0 log units for five pK as and 2.3 log units for two log K on/off values for the aquacobalamin system. Furthermore, we find that the BP86 functional commonly used in corrinoid studies suffers from erratic behavior and inaccurate descriptions of Co axial ligand binding, leading to substantial errors in predicted pK as and K on/off values. Finally, these findings demonstrate the effectiveness of the present approach for computing electrochemical and thermodynamic properties of a complex transition metal-containing cofactor.« less

The Starburst-AGN connection: quenching the fire and feeding the monster

NASA Astrophysics Data System (ADS)

Melnick, Jorge; Telles, Eduardo; De Propris, Roberto; Chu, Zhang-Hu

2015-10-01

The merger of two spiral galaxies is believed to be one of the main channels for the production of elliptical and early-type galaxies. In the process, the system becomes an (ultra) luminous infrared galaxy, or (U)LIRG, that morphs to a quasar, to a K+A galaxy, and finally to an early-type galaxy. The time scales for this metamorphosis are only loosely constrained by observations. In particular, the K+A phase should follow immediately after the quasi stellar object (QSO) phase during which the dust and gas remaining from the (U)LIRG phase are expelled by the active galactic nucleus (AGN). An intermediate class of QSOs with K+A spectral signatures, the post-starburst QSOs (PSQ), may represent the transitional phase between QSOs and K+As. We have compiled a sample of 72 bona fide z < 0.5 PSQ from the SDSS DR7 QSO catalogue. We find the intermediate age populations in this sample to be on average significantly weaker and metal poorer than their putative descendants, the K+A galaxies. The typical spectral energy distribution of PSQ is well fitted by three components: starlight; an obscured power-law; and a hot dust component required to reproduce the mid-IR fluxes. From the slope and bolometric luminosity of the power-law component we estimate typical masses and accretion rates of the AGN, but we find little evidence of powerful radio-loud or strong X-ray emitters in our sample. This may indicate that the power-law component originates in a nuclear starburst rather than in an AGN, as expected if the bulk of their young stars are still being formed, or that the AGN is still heavily enshrouded in dust and gas. We find that both alternatives are problematic and that more and better optical, X-ray, and mm-wave observations are needed to elucidate the evolutionary history of PSQ.

Lietuvos erdvinės informacijos sklaidos galimybės ir perspektyvos

NASA Astrophysics Data System (ADS)

Beconytė, Giedrė; Papšienė, Lina; Kryžanauskas, Audrius

2010-01-01

Padidėjęs erdvinių duomenų ir jų naudojimo poreikis paskatino kurti erdvinių duomenų infrastruktūras, leidžiančias teikti erdvinius duomenis aprašančią informaciją bei pačius duomenis iš įvairių šaltinių, nepriklausomai kur jie bebūtų bei duomenų formato ar struktūros. Lietuvoje dauguma erdvinių duomenų rinkinių "izoliuoti", o informacija apie juos sunkiai prieinama, todėl buvo siekiama sukurti modernią visą šalį apimančią vieną viešojo sektoriaus erdvinių duomenų paie\\vskos ir perdavimo sistemą. 2009 m. buvo sukurta Lietuvos erdvinės informacijos infrastruktūra (LEII), suteikianti priemones užtikrinti nacionalinių erdvinių duomenų pasiekiamumą ir teikimą internetu naudotojams jiems priimtinu būdu. Pagrindinis Europos Bendrijos erdvinės informacijos infrastruktūros (INSPIRE) kūrimo tikslas - pasiekti visų Bendrijos narių erdvinės informacijos suderinamumą. Įvairiose šalyse duomenų kaupimo, tvarkymo ir teikimo praktika skirtinga, todėl yra kuriamos bendros, vienijančios INSPIRE temų erdvinių duomenų rinkinių specifikacijos. Europos Bendrijos narės bus įpareigotos teikti duomenis INSPIRE laikantis šių specifkacijų, todėl atsiras galimybė iš skirtingų Europos Bendrijos valstybių gautus erdvinius duomenis sujungti ir naudoti kaip bendrus. Sukūrus LEII, Lietuvoje technologi\\vskai pasirengta teikti erdvinius duomenis bei yra sukaupti 56 oficialių duomenų rinkiniai, atitinkantys INSPIRE temas. Nors kol kas visi duomenų rinkiniai ne visi\\vskai atitinka patvirtintąsias specifikacijas, taikant Lietuvos erdvinės informacijos infrastruktūros technologijas, duomenis galima transformuoti į reikiamą struktūrą teikimo proceso metu.

Differences in Organizational Structure of Insulin Receptor on Rat Adipocyte and Liver Plasma Membranes: Role of Disulfide Bonds

NASA Astrophysics Data System (ADS)

Schweitzer, John B.; Smith, Robert M.; Jarett, Leonard

1980-08-01

Binding of 125I-labeled insulin to rat liver and adipocyte plasma membranes has been investigated after treatment of the membranes with agents that modify disulfide bonds or sulfhydryl groups. Dithiothreitol, a disulfide-reducing agent, produced a bimodal response in adipocyte plasma membranes with dose-dependent increases in binding occurring over the range of 0-1 mM dithiothreitol; 5 mM dithiothreitol produced decreased binding. Insulin binding reached its maximal increase at 1 mM and was 3 times control values. Scatchard analysis of the 1 mM dithiothreitol effect revealed a straight line plot indicative of one class of sites with a Ka of 1.0× 108 M-1 which is intermediate between the two Kas obtained from the curvilinear Scatchard plot of control membranes. There was a 20-fold increase in the number of intermediate-affinity receptors compared to high-affinity receptors. The increased 125I-labeled insulin binding after dithiothreitol treatment was reversed by oxidized glutathione in a dose-dependent manner. Interposition of treatment with N-ethylmaleimide, an alkylating agent, prevented oxidized glutathione from reversing the dithiothreitol effect. Reduced glutathione produced the same effect as dithiothreitol. Liver plasma membranes treated with up to 1 mM dithiothreitol exhibited a maximum increase in insulin binding of 20% compared to control. Dithiothreitol at 5 mM decreased insulin binding below that of control membranes. The results indicate that the dithiothreitol effect on insulin binding to adipocyte plasma membranes is due to disruption of disulfide bonds, and that the structural organization of the insulin receptor on the plasma membranes is different for liver and for adipose tissue. The data imply that the insulin receptors on the plasma membrane of adipocytes possess at least two functionally distinct subclasses of disulfide bond but liver insulin receptors do not.

Gandhi on religion, faith and conversion: secular blueprint relevant today.

PubMed

Singh, Ajai R; Singh, Shakuntala A

2004-01-01

Gandhi believed in judging people of other faiths from their stand point rather than his own. He welcomed contact of Hinduism with other religions, especially the Christian doctrines, for he did not want to be debarred from assimilating good anywhere else. He believed a respectful study of other's religion was a sacred duty and it did not reduce reverence for one's own. He was looking out for those universal principles which transcended religion as a dogma. He expected religion to take account of practical life, he wanted it to appeal to reason and not be in conflict with morality. He believed it was his right and duty to point out the defects of his own religion, but to desist from doing so with other's faith. He refused to abuse a man for his fanatical deeds for he tried to see them from the other person's point of view. He believed Jesus expressed the will and spirit of God but could not accept Jesus as the only incarnate son of God. If Jesus was like God or God himself, then all men were like God or God Himself. But neither could he accept the Vedas as the inspired word of God, for if they were inspired why not also the Bible and the Koran? He believed all great religions were fundamentally equal and that there should be innate respect for them, not just mutual tolerance. He felt a person wanting to convert should try to be a good follower of his own faith rather than seek goodness in change of faith. His early impressions of Christianity were unfortunate which underwent a change when he discovered the New Testament and the Sermon on the Mount, whose ideal of renunciation appealed to him greatly. He thought Parliament of Religions or International Fellowship of Religions could be based only on equality of status, a common platform. An attitude of patronising tolerance was false to the spirit of international fellowship. He believed that all religions were more or less true, but had errors because they came to us though imperfect human instrumentality. Religious symbols could not be made into a fetish to prove the superiority of one religion over another.In a multi-religious secular polity like that of India, Gandhi's ideas on religion and attitude toward other religions could serve as a secular blueprint to ponder over and implement.

A novel synthesis of octahydropyrido[3,2-c]carbazole framework of aspidospermidine alkaloids and a combined computational, FT-IR, NMR, NBO, NLO, FMO, MEP study of the cis-4a-Ethyl-1-(2hydroxyethyl)-2,3,4,4a,5,6,7,11c-octahydro-1H-pyrido[3,2-c]carbazole

NASA Astrophysics Data System (ADS)

Uludağ, Nesimi; Serdaroğlu, Goncagul; Yinanc, Abdullah

2018-06-01

In this study, we performed a novel synthesis of the octahydropyrido[3,2-c]carbazole derivative 6 from 1 in five steps with a 34% overall yield. We also developed a unique compound 2 by a cyclization reaction from the cyanoethylation of compound 1, which is an intermediate step in the synthesis of Aspidospermidine. The parent compound of Aspidospermidine alkaloids, comprise a large family of diverse structures. As a result, we obtained octahydropyrido[3,2-c]carbazole (6)and the proposed method may be applicable to other alkaloids. All quantum chemical calculations of the cis-4a-Ethyl-1-(2-hydroxyethyl)-2,3,4,4a,5,6,7,11c-octahydro-1H-pyrido[3,2-c]carbazole have been performed with the DFT/B3LYP and HF methods by using the Gaussian 09W software package. The most stable conformer obtained from the Potential Energy Surface (PES) scan analysis at the B3LYP/6-31G** level of theory in the gas phase was used as the starting structure of the title compound to further computational analysis. The Natural Bond Orbital (NBO) and NLO analyses were performed to evaluate the intra-molecular interactions contributing to the molecular stability and to predict the optical properties of the title compound, respectively. Gauge-Independent Atomic Orbital (GIAO) approach was used to determine the 1H and 1C NMR chemical shifts of the title compound by subtracting the shielding constants of TMS at both methods. The calculated vibrational frequencies of the title compound were assigned by using the VEDA program and were scaled down by using the scaling factor 0.9668 for B3LYP/6-311++G(d, p) and 0.9050 for HF/6-311++G(d, p) to improve the calculated vibrational frequencies. The FMO (frontier molecular orbital) analysis was evaluated to predict the chemical and physical properties of the title compound and the HOMO, LUMO, and MEP diagrams were visualized by GaussView 4.1 program to present the reactive site of the title compound.

Gandhi on Religion, Faith and Conversion: Secular Blueprint Relevant Today*

PubMed Central

Singh, Ajai R.; Singh, Shakuntala A.

2004-01-01

Gandhi believed in judging people of other faiths from their stand point rather than his own. He welcomed contact of Hinduism with other religions, especially the Christian doctrines, for he did not want to be debarred from assimilating good anywhere else. He believed a respectful study of other's religion was a sacred duty and it did not reduce reverence for one's own. He was looking out for those universal principles which transcended religion as a dogma. He expected religion to take account of practical life, he wanted it to appeal to reason and not be in conflict with morality. He believed it was his right and duty to point out the defects of his own religion, but to desist from doing so with other's faith. He refused to abuse a man for his fanatical deeds for he tried to see them from the other person's point of view. He believed Jesus expressed the will and spirit of God but could not accept Jesus as the only incarnate son of God. If Jesus was like God or God himself, then all men were like God or God Himself. But neither could he accept the Vedas as the inspired word of God, for if they were inspired why not also the Bible and the Koran? He believed all great religions were fundamentally equal and that there should be innate respect for them, not just mutual tolerance. He felt a person wanting to convert should try to be a good follower of his own faith rather than seek goodness in change of faith. His early impressions of Christianity were unfortunate which underwent a change when he discovered the New Testament and the Sermon on the Mount, whose ideal of renunciation appealed to him greatly. He thought Parliament of Religions or International Fellowship of Religions could be based only on equality of status, a common platform. An attitude of patronising tolerance was false to the spirit of international fellowship. He believed that all religions were more or less true, but had errors because they came to us though imperfect human instrumentality. Religious symbols could not be made into a fetish to prove the superiority of one religion over another. In a multi-religious secular polity like that of India, Gandhi's ideas on religion and attitude toward other religions could serve as a secular blueprint to ponder over and implement. PMID:22815610

Clinical Practice Guideline: Hoarseness (Dysphonia) (Update) Executive Summary.

PubMed

Stachler, Robert J; Francis, David O; Schwartz, Seth R; Damask, Cecelia C; Digoy, German P; Krouse, Helene J; McCoy, Scott J; Ouellette, Daniel R; Patel, Rita R; Reavis, Charles Charlie W; Smith, Libby J; Smith, Marshall; Strode, Steven W; Woo, Peak; Nnacheta, Lorraine C

2018-03-01

Objective This guideline provides evidence-based recommendations on treating patients presenting with dysphonia, which is characterized by altered vocal quality, pitch, loudness, or vocal effort that impairs communication and/or quality of life. Dysphonia affects nearly one-third of the population at some point in its life. This guideline applies to all age groups evaluated in a setting where dysphonia would be identified or managed. It is intended for all clinicians who are likely to diagnose and treat patients with dysphonia. Purpose The primary purpose of this guideline is to improve the quality of care for patients with dysphonia, based on current best evidence. Expert consensus to fill evidence gaps, when used, is explicitly stated and supported with a detailed evidence profile for transparency. Specific objectives of the guideline are to reduce inappropriate variations in care, produce optimal health outcomes, and minimize harm. For this guideline update, the American Academy of Otolaryngology-Head and Neck Surgery Foundation selected a panel representing the fields of advanced practice nursing, bronchoesophagology, consumer advocacy, family medicine, geriatric medicine, internal medicine, laryngology, neurology, otolaryngology-head and neck surgery, pediatrics, professional voice, pulmonology, and speech-language pathology. Action Statements The guideline update group made strong recommendations for the following key action statements (KASs): (1) Clinicians should assess the patient with dysphonia by history and physical examination to identify factors where expedited laryngeal evaluation is indicated. These include but are not limited to recent surgical procedures involving the head, neck, or chest; recent endotracheal intubation; presence of concomitant neck mass; respiratory distress or stridor; history of tobacco abuse; and whether the patient is a professional voice user. (2) Clinicians should advocate voice therapy for patients with dysphonia from a cause amenable to voice therapy. The guideline update group made recommendations for the following KASs: (1) Clinicians should identify dysphonia in a patient with altered voice quality, pitch, loudness, or vocal effort that impairs communication or reduces quality of life (QOL). (2) Clinicians should assess the patient with dysphonia by history and physical examination for underlying causes of dysphonia and factors that modify management. (3) Clinicians should perform laryngoscopy, or refer to a clinician who can perform laryngoscopy, when dysphonia fails to resolve or improve within 4 weeks or irrespective of duration if a serious underlying cause is suspected. (4) Clinicians should perform diagnostic laryngoscopy, or refer to a clinician who can perform diagnostic laryngoscopy, before prescribing voice therapy and document/communicate the results to the speech-language pathologist (SLP). (5) Clinicians should advocate for surgery as a therapeutic option for patients with dysphonia with conditions amenable to surgical intervention, such as suspected malignancy, symptomatic benign vocal fold lesions that do not respond to conservative management, or glottic insufficiency. (6) Clinicians should offer, or refer to a clinician who can offer, botulinum toxin injections for the treatment of dysphonia caused by spasmodic dysphonia and other types of laryngeal dystonia. (7) Clinicians should inform patients with dysphonia about control/preventive measures. (8) Clinicians should document resolution, improvement or worsened symptoms of dysphonia, or change in QOL of patients with dysphonia after treatment or observation. The guideline update group made a strong recommendation against 1 action: (1) Clinicians should not routinely prescribe antibiotics to treat dysphonia. The guideline update group made recommendations against other actions: (1) Clinicians should not obtain computed tomography (CT) or magnetic resonance imaging (MRI) for patients with a primary voice complaint prior to visualization of the larynx. (2) Clinicians should not prescribe antireflux medications to treat isolated dysphonia, based on symptoms alone attributed to suspected gastroesophageal reflux disease (GERD) or laryngopharyngeal reflux (LPR), without visualization of the larynx. (3) Clinicians should not routinely prescribe corticosteroids in patients with dysphonia prior to visualization of the larynx. The policy level for the following recommendation about laryngoscopy at any time was an option: (1) Clinicians may perform diagnostic laryngoscopy at any time in a patient with dysphonia. Differences from Prior Guideline (1) Incorporating new evidence profiles to include the role of patient preferences, confidence in the evidence, differences of opinion, quality improvement opportunities, and any exclusion to which the action statement does not apply (2) Inclusion of 3 new guidelines, 16 new systematic reviews, and 4 new randomized controlled trials (3) Inclusion of a consumer advocate on the guideline update group (4) Changes to 9 KASs from the original guideline (5) New KAS 3 (escalation of care) and KAS 13 (outcomes) (6) Addition of an algorithm outlining KASs for patients with dysphonia.

Superdiffusion of Carbon by Vacancies Irradiated with Soft X-Rays in CZ Silicon / Superdifūzija Ar Vakancēm Iestarota Ar Mīkstajiem Rentgenstariem CZ Silīcijā

NASA Astrophysics Data System (ADS)

Janavičius, A. J.; Mekys, A.; Purlys, R.; Norgėla, Ž.; Daugėla, S.; Rinkūnas, R.

2015-10-01

The soft X-ray photons absorbed in the inner K, L, M shells of Si atoms produce photoelectrons and Auger electrons, thus generating vacancies, interstitials and metastable oxygen complexes. The samples of Czochralski silicon crystals covered with 0.1 μm thickness layer of carbon have been irradiated by X-rays using different voltages of Cu anode of the Russian diffractometer DRON-3M. The influence of X-rays on the formation of point defects and vacancy complexes, and their dynamics in Cz-Si crystals have been studied by infrared absorption. We have measured and calculated dynamics of concentration of carbon and interstitial oxygen using FTIR spectroscopy at room temperature after irradiation by soft X-rays. Using transmittance measurements and nonlinear diffusion theory we have calculated densities increasing for substitutional carbon and interstitial oxygen by reactions and very fast diffusion. The superdiffusion coefficients of carbon in silicon at room temperature generated by X-rays are about hundred thousand times greater than diffusion coefficients obtained for thermodiffusion. Rezumējums: Rentgena staru fotoni, absorbēti Si atoma iekšējos slāņos, izstaro fotoelektronus un Ožē elektronus, ģenerējot vakances, starpmezglu silīcija atomus, vakanču un skābekļa kompleksus. Čohraļska silīcija kristāli, kas pārklāti ar oglekli 0.1 μm biezuma kārtā, tika apstaroti ar rentgena stariem, izmantojot krievu difraktometru DRON-3M. Oglekļa un skābekļa difūzija un koncentrāciju izmaiņa silīcijā tika izmērīta izmantojot infrasarkano staru FTIR spektroskopiju. Rentgena staru ģenerētās ļoti ātrās oglekļa difūzijas vai superdifūzijas koeficients istabas temperatūrā silīcijā ir simtiem tūkstošu reižu lielāks nekā termodifūzijas gadījumā.

Domain analysis of 3 Keto Acyl-CoA synthase for structural variations in Vitis vinifera and Oryza brachyantha using comparative modelling.

PubMed

Sagar, Mamta; Pandey, Neetesh; Qamar, Naseha; Singh, Brijendra; Shukla, Akanksha

2015-03-01

The long chain fatty acids incorporated into plant lipids are derived from the iterative addition of C2 units which is provided by malonyl-CoA to an acyl-CoA after interactions with 3-ketoacyl-CoA synthase (KCS), found in several plants. This study provides functional characterization of three 3 ketoacyl CoA synthase like proteins in Vitis vinifera (one) and Oryza brachyantha (two proteins). Sequence analysis reveals that protein of Oryza brachyantha shows 96% similarity to a hypothetical protein in Sorghum bicolor; total 11 homologs were predicted in Sorghum bicolor. Conserved domain prediction confirm the presence of FAE1/Type III polyketide synthase-like protein, Thiolase-like, subgroup; Thiolase-like and 3-Oxoacyl-ACP synthase III, C-terminal and chalcone synthase like domain but very long chain 3-keto acyl CoA domain is absent. All three proteins were found to have Chalcone and stilbene synthases C terminal domain which is similar to domain of thiolase and β keto acyl synthase. Its N terminal domain is absent in J3M9Z7 protein of Oryza brachyantha and F6HH63 protein of Vitis vinifera. Differences in N-terminal domain is responsible for distinguish activity. The J3MF16 protein of Oryza brachyantha contains N terminal domain and C terminal domain and characterized using annotation of these domains. Domains Gcs (streptomyces coelicolor) and Chalcone-stilbene synthases (KAS) in 2-pyrone synthase (Gerbera hybrid) and chalcone synthase 2 (Medicago sativa) were found to be present in three proteins. This similarity points toward anthocyanin biosynthetic process. Similarity to chalcone synthase 2 reveals its possible role in Naringenine and Chalcone synthase like activity. In 3 keto acyl CoA synthase of Oryza brachyantha. Active site residues C-240, H-407, N-447 are present in J3MF16 protein that are common in these three protein at different positions. Structural variations among dimer interface, product binding site, malonyl-CoA binding sites, were predicted in localized combination of conserved residues.

Toward Quantitatively Accurate Calculation of the Redox-Associated Acid–Base and Ligand Binding Equilibria of Aquacobalamin

DOE PAGES

Johnston, Ryne C.; Zhou, Jing; Smith, Jeremy C.; ...

2016-07-08

In redox processes in complex transition metal-containing species are often intimately associated with changes in ligand protonation states and metal coordination number. Moreover, a major challenge is therefore to develop consistent computational approaches for computing pH-dependent redox and ligand dissociation properties of organometallic species. Reduction of the Co center in the vitamin B12 derivative aquacobalamin can be accompanied by ligand dissociation, protonation, or both, making these properties difficult to compute accurately. We examine this challenge here by using density functional theory and continuum solvation to compute Co ligand binding equilibrium constants (Kon/off), pKas and reduction potentials for models of aquacobalaminmore » in aqueous solution. We consider two models for cobalamin ligand coordination: the first follows the hexa, penta, tetra coordination scheme for Co III, Co II, and Co I species, respectively, and the second model features saturation of each vacant axial coordination site on Co II and Co I species with a single, explicit water molecule to maintain six directly interacting ligands or water molecules in each oxidation state. Comparing these two coordination schemes in combination with five dispersion-corrected density functionals, we find that the accuracy of the computed properties is largely independent of the scheme used, but including only a continuum representation of the solvent yields marginally better results than saturating the first solvation shell around Co throughout. PBE performs best, displaying balanced accuracy and superior performance overall, with RMS errors of 80 mV for seven reduction potentials, 2.0 log units for five pK as and 2.3 log units for two log K on/off values for the aquacobalamin system. Furthermore, we find that the BP86 functional commonly used in corrinoid studies suffers from erratic behavior and inaccurate descriptions of Co axial ligand binding, leading to substantial errors in predicted pK as and K on/off values. Finally, these findings demonstrate the effectiveness of the present approach for computing electrochemical and thermodynamic properties of a complex transition metal-containing cofactor.« less

Structural and dynamical aspects of Streptococcus gordonii FabH through molecular docking and MD simulations.

PubMed

Shamim, Amen; Abbasi, Sumra Wajid; Azam, Syed Sikander

2015-07-01

β-Ketoacyl-ACP-synthase III (FabH or KAS III) has become an attractive target for the development of new antibacterial agents which can overcome the multidrug resistance. Unraveling the fatty acid biosynthesis (FAB) metabolic pathway and understanding structural coordinates of FabH will provide valuable insights to target Streptococcus gordonii for curing oral infection. In this study, we designed inhibitors against therapeutic target FabH, in order to block the FAB pathway. As compared to other targets, FabH has more interactions with other proteins, located on the leading strand with higher codon adaptation index value and associated with lipid metabolism category of COG. Current study aims to gain in silico insights into the structural and dynamical aspect of S. gordonii FabH via molecular docking and molecular dynamics (MD) simulations. The FabH protein is catalytically active in dimerization while it can lock in monomeric state. Current study highlights two residues Pro88 and Leu315 that are close to each other by dimerization. The active site of FabH is composed of the catalytic triad formed by residues Cys112, His249, and Asn279 in which Cys112 is involved in acetyl transfer, while His249 and Asn279 play an active role in decarboxylation. Docking analysis revealed that among the studied compounds, methyl-CoA disulfide has highest GOLD score (82.75), binding affinity (-11 kcal/mol) and exhibited consistently better interactions. During MD simulations, the FabH structure remained stable with the average RMSD value of 1.7 Å and 1.6 Å for undocked protein and docked complex, respectively. Further, crucial hydrogen bonding of the conserved catalytic triad for exhibiting high affinity between the FabH protein and ligand is observed by RDF analysis. The MD simulation results clearly demonstrated that binding of the inhibitor with S. gordonii FabH enhanced the structure and stabilized the dimeric FabH protein. Therefore, the inhibitor has the potential to become a lead compound. Copyright © 2015 Elsevier Inc. All rights reserved.

The Use of Geographic Information Technologies in Environmental Decision-Making in the State of Michoacan, Mexico

NASA Astrophysics Data System (ADS)

Teodoro, Silva García José; Gustavo, Cruz Cárdenas; Salvador, Ochoa Estrada; Franciso, Estrada Godoy; Fabian, Villalpando Barragán

2008-05-01

One of the most urgent issues facing the human environment, a result of current human evolution is the increase in the production of Urban Solid Waste (USW). The State of Michoacán is no exception; the presence of waste facilities in the area is a very big problem and one with a strong geographical content (Mena et al., 2006). SIGs are one tool for addressing this kind of need. A model which has been commonly used for selecting areas for the final deposit of USW, and which has obtained good results, is so-called multicriterion decision-making. It has been applied in the context of integral USW management, and has generated both a methodology for the determination of safe places for final waste deposit and an Environmental Risk Index (ERI), which fulfills the requirements indicated by the Official Mexican Norm (NOM-083-SEMARNAT-2003). The methodology consists of a quadrant analysis of 25 ha of five factors. A rank was assigned to each of the factors, and this rank was standardized according to a scale from 0 to 10 and subsequently multiplied by a weight (W) which numerically represents the degree of importance and influence of each factor in the environment. Five represented the largest impact, and two represented the smallest impact. The ERI is the sum of the five factors considered and it is represented by means of the following equation: ERI = VVw+UsUsw+FrFrw+ln lnw+Zi Ziw, where ERI is the Environmental Risk Index, V Vw is the aquifer vulnerability, Us Usw represents the use of the soil, Fr Frw refers to the fracturing density, ln lnw represents the domain of the urban and industrial infrastructure, and Zi Ziw refers to flood zones. This was shown to be successful in different regions of Michoacán State, such as the Bajío area, the Paísde la Mariposa Monarca and Tierra Caliente. Another example is its application in the hydrogeologic context, which generated the Aquifer Veda index (a restriction diagram for the opening of new exploitations), and which is intended to regulate and give advice about the design of wells, their depth and optimum slot interval, their appropriate location and caudal, in those cases in which well-drilling is permitted. The above-mentioned approach is fundamental to the sustainable operating schemes for the handling of the underground water in the Ciénega de Chapala. This approach is intended to influence the scientific handling of the hydro resource, promoting sustainable politics and rules of operation.

Clinical Practice Guideline: Hoarseness (Dysphonia) (Update).

PubMed

Stachler, Robert J; Francis, David O; Schwartz, Seth R; Damask, Cecelia C; Digoy, German P; Krouse, Helene J; McCoy, Scott J; Ouellette, Daniel R; Patel, Rita R; Reavis, Charles Charlie W; Smith, Libby J; Smith, Marshall; Strode, Steven W; Woo, Peak; Nnacheta, Lorraine C

2018-03-01

Objective This guideline provides evidence-based recommendations on treating patients who present with dysphonia, which is characterized by altered vocal quality, pitch, loudness, or vocal effort that impairs communication and/or quality of life. Dysphonia affects nearly one-third of the population at some point in its life. This guideline applies to all age groups evaluated in a setting where dysphonia would be identified or managed. It is intended for all clinicians who are likely to diagnose and treat patients with dysphonia. Purpose The primary purpose of this guideline is to improve the quality of care for patients with dysphonia, based on current best evidence. Expert consensus to fill evidence gaps, when used, is explicitly stated and supported with a detailed evidence profile for transparency. Specific objectives of the guideline are to reduce inappropriate variations in care, produce optimal health outcomes, and minimize harm. For this guideline update, the American Academy of Otolaryngology-Head and Neck Surgery Foundation selected a panel representing the fields of advanced practice nursing, bronchoesophagology, consumer advocacy, family medicine, geriatric medicine, internal medicine, laryngology, neurology, otolaryngology-head and neck surgery, pediatrics, professional voice, pulmonology, and speech-language pathology. Action Statements The guideline update group made strong recommendations for the following key action statements (KASs): (1) Clinicians should assess the patient with dysphonia by history and physical examination to identify factors where expedited laryngeal evaluation is indicated. These include, but are not limited to, recent surgical procedures involving the head, neck, or chest; recent endotracheal intubation; presence of concomitant neck mass; respiratory distress or stridor; history of tobacco abuse; and whether the patient is a professional voice user. (2) Clinicians should advocate voice therapy for patients with dysphonia from a cause amenable to voice therapy. The guideline update group made recommendations for the following KASs: (1) Clinicians should identify dysphonia in a patient with altered voice quality, pitch, loudness, or vocal effort that impairs communication or reduces quality of life (QOL). (2) Clinicians should assess the patient with dysphonia by history and physical examination for underlying causes of dysphonia and factors that modify management. (3) Clinicians should perform laryngoscopy, or refer to a clinician who can perform laryngoscopy, when dysphonia fails to resolve or improve within 4 weeks or irrespective of duration if a serious underlying cause is suspected. (4) Clinicians should perform diagnostic laryngoscopy, or refer to a clinician who can perform diagnostic laryngoscopy, before prescribing voice therapy and document/communicate the results to the speech-language pathologist (SLP). (5) Clinicians should advocate for surgery as a therapeutic option for patients with dysphonia with conditions amenable to surgical intervention, such as suspected malignancy, symptomatic benign vocal fold lesions that do not respond to conservative management, or glottic insufficiency. (6) Clinicians should offer, or refer to a clinician who can offer, botulinum toxin injections for the treatment of dysphonia caused by spasmodic dysphonia and other types of laryngeal dystonia. (7) Clinicians should inform patients with dysphonia about control/preventive measures. (8) Clinicians should document resolution, improvement or worsened symptoms of dysphonia, or change in QOL of patients with dysphonia after treatment or observation. The guideline update group made a strong recommendation against 1 action: (1) Clinicians should not routinely prescribe antibiotics to treat dysphonia. The guideline update group made recommendations against other actions: (1) Clinicians should not obtain computed tomography (CT) or magnetic resonance imaging (MRI) for patients with a primary voice complaint prior to visualization of the larynx. (2) Clinicians should not prescribe antireflux medications to treat isolated dysphonia, based on symptoms alone attributed to suspected gastroesophageal reflux disease (GERD) or laryngopharyngeal reflux (LPR), without visualization of the larynx. (3) Clinicians should not routinely prescribe corticosteroids for patients with dysphonia prior to visualization of the larynx. The policy level for the following recommendation about laryngoscopy at any time was an option: (1) Clinicians may perform diagnostic laryngoscopy at any time in a patient with dysphonia. Disclaimer This clinical practice guideline is not intended as an exhaustive source of guidance for managing dysphonia (hoarseness). Rather, it is designed to assist clinicians by providing an evidence-based framework for decision-making strategies. The guideline is not intended to replace clinical judgment or establish a protocol for all individuals with this condition, and it may not provide the only appropriate approach to diagnosing and managing this problem. Differences from Prior Guideline (1) Incorporation of new evidence profiles to include the role of patient preferences, confidence in the evidence, differences of opinion, quality improvement opportunities, and any exclusion to which the action statement does not apply (2) Inclusion of 3 new guidelines, 16 new systematic reviews, and 4 new randomized controlled trials (3) Inclusion of a consumer advocate on the guideline update group (4) Changes to 9 KASs from the original guideline (5) New KAS 3 (escalation of care) and KAS 13 (outcomes) (6) Addition of an algorithm outlining KASs for patients with dysphonia.

Arsenite oxidation by H 2O 2 in aqueous solutions

NASA Astrophysics Data System (ADS)

Pettine, Maurizio; Campanella, Luigi; Millero, Frank J.

1999-09-01

The rates of the oxidation of As( III) with H 2O 2 were measured in NaCl solutions as a function of pH (7.5-10.3), temperature (10-50C) and ionic strength ( I = 0.01-4). The rate of the oxidation of As( III) with H 2O 2 can be described by the general expression: d[As( III)]/ dt = k[As( III)] [H 2O 2] where k (mol/L -1 min -1) can be determined from (σ = ±0.12) log k=5.29+1.41 pH-0.57 I+1.40 I0.5-4898/ T. The effect of pH on the rates indicates that the reaction is due to AsO( OH) 2-+ H2O2k 1→productsAsO2( OH) 2-+ H2O2k 2→products, AsO33-+ H2O2k 3→products where k = k1 α AsO(OH) 2- + k2 α AsO 2(OH) 2- + k3 α AsO 3 3- and α i are the molar fraction of species i. The values of k1 = 42 ± 20, k2 = (8 ± 1) × 10 4, and k3 = (72 ± 18) × 10 6 mol/L -1 min -1 were found at 25C and I = 0.01 mol/L. The undissociated As(OH) 3 does not react with H 2O 2. The effect of ionic strength on the rate constants has been attributed to the effect of ionic strength on the speciation of As( III). The rate expression has been shown to be valid for NaClO 4 solutions, northern Adriatic sea waters, and Tiber River waters. The cations Fe 2+ and Cu 2+ were found to exert a catalytic effect on the rates. Cu 2+ plays a role at concentration levels (>0.1 μmol/L) which are typical of polluted aquatic systems, while Fe 2+ is important at levels which may be found in lacustrine environments (>5-10 μmol/L). The reaction of As( III) with H 2O 2 may play a role in marine and lacustrine surface waters limiting the accumulation of As( III) resulting from biologically mediated reduction processes of As( V).

Structural specificity of chloroquine-hematin binding related to inhibition of hematin polymerization and parasite growth.

PubMed

Vippagunta, S R; Dorn, A; Matile, H; Bhattacharjee, A K; Karle, J M; Ellis, W Y; Ridley, R G; Vennerstrom, J L

1999-11-04

Considerable data now support the hypothesis that chloroquine (CQ)-hematin binding in the parasite food vacuole leads to inhibition of hematin polymerization and parasite death by hematin poisoning. To better understand the structural specificity of CQ-hematin binding, 13 CQ analogues were chosen and their hematin binding affinity, inhibition of hematin polymerization, and inhibition of parasite growth were measured. As determined by isothermal titration calorimetry (ITC), the stoichiometry data and exothermic binding enthalpies indicated that, like CQ, these analogues bind to two or more hematin mu-oxo dimers in a cofacial pi-pi sandwich-type complex. Association constants (K(a)'s) ranged from 0.46 to 2.9 x 10(5) M(-1) compared to 4.0 x 10(5) M(-1) for CQ. Remarkably, we were not able to measure any significant interaction between hematin mu-oxo dimer and 11, the 6-chloro analogue of CQ. This result indicates that the 7-chloro substituent in CQ is a critical structural determinant in its binding affinity to hematin mu-oxo dimer. Molecular modeling experiments reinforce the view that the enthalpically favorable pi-pi interaction observed in the CQ-hematin mu-oxo dimer complex derives from a favorable alignment of the out-of-plane pi-electron density in CQ and hematin mu-oxo dimer at the points of intermolecular contact. For 4-aminoquinolines related to CQ, our data suggest that electron-withdrawing functional groups at the 7-position of the quinoline ring are required for activity against both hematin polymerization and parasite growth and that chlorine substitution at position 7 is optimal. Our results also confirm that the CQ diaminoalkyl side chain, especially the aliphatic tertiary nitrogen atom, is an important structural determinant in CQ drug resistance. For CQ analogues 1-13, the lack of correlation between K(a) and hematin polymerization IC(50) values suggests that other properties of the CQ-hematin mu-oxo dimer complex, rather than its association constant alone, play a role in the inhibition of hematin polymerization. However, there was a modest correlation between inhibition of hematin polymerization and inhibition of parasite growth when hematin polymerization IC(50) values were normalized for hematin mu-oxo dimer binding affinities, adding further evidence that antimalarial 4-aminoquinolines act by this mechanism.

Aspartate-Histidine Interaction in the Retinal Schiff Base Counterion of the Light-Driven Proton Pump of Exiguobacterium sibiricum†

PubMed Central

Balashov, S.P.; Petrovskaya, L.E.; Lukashev, E.P.; Imasheva, E.S.; Dioumaev, A.K.; Wang, J.M.; Sychev, S.V.; Dolgikh, D.A.; Rubin, A.B.; Kirpichnikov, M.P.; Lanyi, J.K.

2012-01-01

One of the distinctive features of eubacterial retinal based proton pumps, proteorhodopsins, xanthorhodopsin and others, is hydrogen bonding of the key aspartate residue, the counterion to the retinal Schiff base, to a histidine. We describe properties of the recently found eubacterium proton pump from Exiguobacterium sibiricum (named ESR) expressed in E. coli, especially features that depend on Asp-His interaction, the protonation state of the key aspartate, Asp85, and its ability to accept proton from the Schiff base during the photocycle. Proton pumping by liposomes and E. coli cells containing ESR occurs in a broad pH range above pH 4.5. Large light-induced pH changes indicate that ESR is a potent proton pump. Replacement of His57 with methionine or asparagine strongly affects the pH dependent properties of ESR. In the H57M mutant a dramatic decrease in the quantum yield of chromophore fluorescence emission and a 45 nm blue shift of the absorption maximum upon raising the pH from 5 to 8 indicates deprotonation of the counterion with a pKa of 6.3, which is also the pKa at which the M intermediate is observed in the photocycle of the protein solubilized in detergent (DDM). This is in contrast with the wild type protein, in which the same experiments show that the major fraction of Asp85 is deprotonated at pH > 3 and that it protonates only at low pH, with a pKa of 2.3. The M intermediate in the wild type photocycle accumulates only at high pH, with an apparent pKa of 9 from deprotonation of a residue interacting with Asp85, presumably His57. In liposomes reconstituted with ESR the pKas for M formation and spectral shifts are 2–3 pH units lower than in DDM. The distinctively different pH dependencies of the protonation of Asp85 and the accumulation of the M intermediate in the wild type protein vs. the H57M mutant indicate that there is strong Asp-His interaction, which substantially lowers the pKa of Asp85 by stabilizing its deprotonated state. PMID:22738070

Advanced Concept for Creation of Security Holograms / PROGRESĪVĀ Koncepcija AIZSARDZĪBAS Hologrammas Izveidei

NASA Astrophysics Data System (ADS)

Bulanovs, A.; Gerbreders, S.

2013-12-01

A new concept is proposed for digital hologram production along with the relevant techniques developed in our laboratory. The main idea of the concept is to maximally separate the calculation of hologram from its optical recording on the light-sensitive media. A special file format containing information on each holographic pixel is created at the stage of calculation. The file is a device-independent by structure, and can be employed for recording a hologram using any of the existing techniques (dot-matrix, optical matrix lithography, e-beam lithography). An optical lithography device is applied to calculate the images for a spatial light modulator at the stage of hologram recording in accordance with the data from the file and in conformity with the hardware features of the device. The proposed method was tested and successfully used to record security holograms. For commercial use a software package and an optical recording system have been developed. Šajā rakstā tiek apskatītas koncepcijas un metodes, kuras tiek izmantotas drošības hologrammu ražošanai mūsu laboratorijā. Koncepcijas galvenā ideja ir hologrammas aprēķina posmu maksimālais sadalījums no hologrammu optiskā ieraksta uz gaismas jūtīgām vidēm. Hologrammas aprēķina posmā tiek izveidots īpaša formāta fails, kas satur pilnu informāciju par katru hologrāfisko pikseli. Pēc struktūras fails ir neatkarīgs no ierīces un to var izmantot hologrammas ierakstam pēc jebkuras no esošajām tehnoloģijām. Hologrammas ieraksta posmā optiskā litogrāfijas iekārta pēc faila datiem veic SLM (Spatial Light Modulator) attēla aprēķinu, ievērojot iekārtas darbības īpatnības. Piedāvātā metode ir pārbaudīta un veiksmīgi tiek izmantota drošības hologrammu ierakstam. Izstrādāta programmu pakete un optiskā ieraksta iekārta komerciālai izmantošanai.

How active site protonation state influences the reactivity and ligation of the heme in chlorite dismutase

PubMed Central

Streit, Bennett R.; Blanc, Béatrice; Lukat-Rodgers, Gudrun S.; Rodgers, Kenton R.; DuBois, Jennifer L.

2010-01-01

Chlorite dismutase catalyzes O2 release from chlorite with exquisite efficiency and specificity. The spectroscopic properties, ligand binding affinities, and steady state kinetics of chlorite dismutase from Dechloromonas aromatica were examined over pH 3–11.5 to gain insight into how the protonation state of the heme environment influences dioxygen formation. An acid/base transition was observed by UV/visible and resonance Raman spectroscopy with a pKa of 8.7, 2–3 pH units below analogous transitions observed in typical His-ligated peroxidases. This transition marks the conversion of a five coordinate high spin Fe(III) to a mixed high/low spin ferric-hydroxide, as confirmed by resonance Raman (rR) spectroscopy. The two Fe–OH stretching frequencies are quite low, consistent with a weak Fe–OH bond, despite the nearly neutral imidazole side chain of the proximal histidine ligand. The hydroxide is proposed to interact strongly with a distal H-bond donor, thereby weakening the Fe–OH bond. The rR spectra of Cld-CO as a function of pH reveal two forms of the complex, one in which there is minimal interaction of distal residues with the carbonyl oxygen and another, acidic form in which the oxygen is under the influence of positive charge. Recent crystallographic data reveal arginine 183 as the lone H-bond donating residue in the distal pocket. It is likely that this Arg is the strong, positively charged H-bond donor implicated by vibrational data to interact with exogenous axial heme ligands. The same Arg in its neutral (pKa ~ 6.5) form also appears to act as the active site base in binding reactions of protonated ligands, such as HCN, to ferric Cld. The steady state profile for the rate of chlorite decomposition is characterized by these same pKas. The 5 coordinate high spin acidic Cld is more active than the alkaline hydroxide-bound form. The acid form decomposes chlorite most efficiently when the distal Arg is protonated/cationic (maximum kcat = 2.0 (±0.6) × 105 s−1, kcat/KM = 3.2 (±0.4) × 107 M−1s−1, pH 5.2, 4 °C) and to a somewhat lesser extent when it acts as a H-bond donor to the axial hydroxide ligand under alkaline conditions. PMID:20356038

Charging of the Electric Vehicles in Private Sector: Technical and Economic Aspects

NASA Astrophysics Data System (ADS)

Grackova, L.; Oleinikova, I.; Klavs, G.

2014-12-01

The economic aspect considered in the work is related to the charging of an electric vehicle (EV) at a single private house when this is done every day. To perform the relevant cost estimation it was necessary to determine: the average annual electricity consumption under the condition of everyday charging an EV and the average electricity consumption off the mains for covering a distance of 100 km by an EV and the time in hours for its charging. Comparison is made for the day-time intervals from which it is possible to choose the preferable for proper loading the electric line and the most beneficial for the consumer. Under analysis are two EV connection scenarios for 100 individual households from which 10%, 20% and 30% have EVs, with 8-h duration of each charging at the current of 13A. The authors consider the consumption and electric energy payment packages which - with planned opening of the electric energy market on January 1, 2015 - will offer the clients the enterprises rendering services on the electric energy sale. Šajā rakstā tiek analizēts vidējais diennakts elektroenerģijas patēriņš un diennakts slodzes grafiki privātmājās apstākļos, kad privātmājas īpašnieki lādē elektroautomobili katru dienu vidējam brauciena attālumam 100 km. Elektroautomobiļa uzlādes režīmi tiek analizēti, ņemot vērā patēriņa elektriskās slodzes grafika kvalitāti raksturojošos rādītājus un patērētāja ekonomiskos ieguvumus. Lai novērtētu ekonomiski stimulētu patērētāju elektroautomobiļa uzlādes laika izvēles ietekmi uz diennakts elektriskās slodzes aizpildījuma koeficientu, tika izveidoti un analizēti 2 scenāriji, kas apraksta 100 privātmāju ar dažādu elektroautomobiļu piederības īpatsvaru divas atšķirīgas automobiļu uzlādes gadījumus.

MAK-4 and -5 supplemented diet inhibits liver carcinogenesis in mice

PubMed Central

Penza, Marialetizia; Montani, Claudia; Jeremic, Marija; Mazzoleni, Giovanna; Hsiao, WL Wendy; Marra, Maurizio; Sharma, Hari; Di Lorenzo, Diego

2007-01-01

Background Maharishi Amrit Kalash (MAK) is an herbal formulation composed of two herbal mixtures, MAK-4 and MAK-5. These preparations are part of a natural health care system from India, known as Maharishi Ayur-Veda. MAK-4 and MAK-5 are each composed of different herbs and are said to have maximum benefit when used in combination. This investigation evaluated the cancer inhibiting effects of MAK-4 and MAK-5, in vitro and in vivo. Methods In vitro assays: Aqueous extracts of MAK-4 and MAK-5 were tested for effects on ras induced cell transformation in the Rat 6 cell line assessed by focus formation assay. In vivo assays: Urethane-treated mice were put on a standard pellet diet or a diet supplemented with MAK-4, MAK-5 or both. At 36 weeks, livers were examined for tumors, sera for oxygen radical absorbance capacity (ORAC), and liver homogenates for enzyme activities of glutathione peroxidase (GPX), glutathione-S-transferase (GST), and NAD(P)H: quinone reductase (QR). Liver fragments of MAK-fed mice were analyzed for connexin (cx) protein expression. Results MAK-5 and a combination of MAK-5 plus MAK-4, inhibited ras-induced cell transformation. In MAK-4, MAK-5 and MAK4+5-treated mice we observed a 35%, 27% and 46% reduction in the development of urethane-induced liver nodules respectively. MAK-4 and MAK4+5-treated mice had a significantly higher ORAC value (P < 0.05) compared to controls (200.2 ± 33.7 and 191.6 ± 32.2 vs. 152.2 ± 15.7 ORAC units, respectively). The urethane-treated MAK-4, MAK-5 and MAK4+5-fed mice had significantly higher activities of liver cytosolic enzymes compared to the urethane-treated controls and to untreated mice: GPX(0.23 ± 0.08, 0.21 ± 0.05, 0.25 ± 0.04, 0.20 ± 0.05, 0.21 ± 0.03 U/mg protein, respectively), GST (2.0 ± 0.4, 2.0 ± 0.6, 2.1 ± 0.3, 1.7 ± 0.2, 1.7 ± 0.2 U/mg protein, respectively) and QR (0.13 ± 0.02, 0.12 ± 0.06, 0.15 ± 0.03, 0.1 ± 0.04, 0.11 ± 0.03 U/mg protein, respectively). Livers of MAK-treated mice showed a time-dependent increased expression of cx32. Conclusion Our results show that a MAK-supplemented diet inhibits liver carcinogenesis in urethane-treated mice. The prevention of excessive oxidative damage and the up-regulation of connexin expression are two of the possible effects of these products. PMID:17559639

Identity of Innovative Multifunctional Material Manufacturing Business in Latvia / Inovatīvu Daudzfunkcionālo Materiālu Ražotāju Identitāte Latvijā

NASA Astrophysics Data System (ADS)

Geipele, I.; Staube, T.; Ciemleja, G.; Zeltins, N.; Ekmanis, Yu.

2015-08-01

The publication comprises the results from the practical scientific investigation to define the profile and distinctions of the Latvian innovative multifunctional material manufacturing industry. The research is carried out by a holistic approach, including expert interviews, qualitative analysis of the official register data, practical survey, and financial data analysis. The paper seeks to give the detailed data on a technological profile of the mentioned representative companies, if there is a synergy or tough competition in the Latvian market. The current research is topical, because it is unique and does not have analogues in Latvia, and the research is timely due to correspondence with recently stated Research and Innovation Strategies for Smart Specialisation in Latvia. The main findings are associated with recognition of the factors that make impact on commercialisation of the finished goods, obtained financial results and planned directions of development of the respondent companies. Publikācija sniedz veiktā zinātniski praktiskā pētījuma rezultātus, kura ietvaros tika noteikts Latvijas inovatīvu daudzfunkcionālo materiālu ražotāju darbības profils un identitāte. Pētījumā tika izmantota kompleksās analīzes metode, kas ietvēra ekspertu intervijas, uzņēmumu oficiāli reģistrēto datu kvalitatīvo analīzi, zinātniski praktisko aptauju, kā arī pētāmo uzņēmumu finanšu darbības rezultātu analīzi. Zinātniskais darbs sniedz izsmeļošu informāciju par mērķa uzņēmumu tehnoloģisko profilu un pēta, vai Latvijas mērķa ražošanas nozarē ir sinerģijas vai sīvās konkurences pazīmes. Šim zinātniskajam pētījumam ir noteikta aktualitāte saskaņā ar tā unikalitāti Latvijas valsts mērogā un atbilstība Viedās specializācijas stratēģijai. Pētījuma galvenie secinājumi ir saistīti ar uzņēmumu produkcijas komercializācijas ietekmējošo faktoru apzināšanu, sasniegtajiem finansiālajiem rezultātiem un plānotajiem attīstības virzieniem.

Proton Transfer from C-6 of Uridine 5′-Monophosphate Catalyzed by Orotidine 5′-Monophosphate Decarboxylase: Formation and Stability of a Vinyl Carbanion Intermediate and the Effect of a 5-Fluoro Substituent

PubMed Central

Tsang, Wing-Yin; Wood, B. McKay; Wong, Freeman M.; Wu, Weiming; Gerlt, John A.; Amyes, Tina L.; Richard, John P.

2012-01-01

The exchange for deuterium of the C-6 protons of uridine 5′-monophosphate (UMP) and 5-fluorouridine 5′-monophosphate (F-UMP) catalyzed by yeast orotidine 5′-monophosphate decarboxylase (ScOMPDC) at pD 6.5 – 9.3 and 25 °C was monitored by 1H NMR spectroscopy. Deuterium exchange proceeds by proton transfer from C-6 of the bound nucleotide to the deprotonated side chain of Lys-93 to give the enzyme-bound vinyl carbanion. The pD-rate profiles for kcat give turnover numbers for deuterium exchange into enzyme-bound UMP and F-UMP of 1.2 × 10−5 and 0.041 s−1, respectively, so that the 5-fluoro substituent results in a 3400-fold increase in the first-order rate constant for deuterium exchange. The binding of UMP and F-UMP to ScOMPDC results in 0.5 and 1.4 unit decreases, respectively, in the pKa of the side chain of the catalytic base Lys-93, showing that these nucleotides bind preferentially to the deprotonated enzyme. We also report the first carbon acid pKas for proton transfer from C-6 of uridine (pKCH = 28.8) and 5-fluorouridine (pKCH = 25.1) in aqueous solution. The stabilizing effects of the 5-fluoro substituent on C-6 carbanion formation in solution (5 kcal/mol) and at ScOMPDC (6 kcal/mol) are similar. The binding of UMP and F-UMP to ScOMPDC results in a greater than 5 × 109-fold increase in the equilibrium constant for proton transfer from C-6 so that ScOMPDC stabilizes the bound vinyl carbanions, relative to the bound nucleotides, by at least 13 kcal/mol. The pD-rate profile for kcat/Km for deuterium exchange into F-UMP gives the intrinsic second-order rate constant for exchange catalyzed by the deprotonated enzyme as 2300 M−1 s−1. This was used to calculate a total rate acceleration for ScOMPDC-catalyzed deuterium exchange of 3 × 1010 M−1, which corresponds to a transition state stabilization for deuterium exchange of 14 kcal/mol. We conclude that a large portion of the total transition state stabilization for the decarboxylation of orotidine 5′-monophosphate can be accounted for by stabilization of the enzyme-bound vinyl carbanion intermediate of the stepwise reaction. PMID:22812629

Progresses in Ab Initio QM/MM Free Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies

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

Kamerlin, Shina C. L.; Haranczyk, Maciej; Warshel, Arieh

2009-03-01

Hybrid quantum mechanical / molecular mechanical (QM/MM) approaches have been used to provide a general scheme for chemical reactions in proteins. However, such approaches still present a major challenge to computational chemists, not only because of the need for very large computer time in order to evaluate the QM energy but also because of the need for propercomputational sampling. This review focuses on the sampling issue in QM/MM evaluations of electrostatic energies in proteins. We chose this example since electrostatic energies play a major role in controlling the function of proteins and are key to the structure-function correlation of biologicalmore » molecules. Thus, the correct treatment of electrostatics is essential for the accurate simulation of biological systems. Although we will be presenting here different types of QM/MM calculations of electrostatic energies (and related properties), our focus will be on pKa calculations. This reflects the fact that pKa of ionizable groups in proteins provide one of the most direct benchmarks for the accuracy of electrostatic models of macromolecules. While pKa calculations by semimacroscopic models have given reasonable results in many cases, existing attempts to perform pKa calculations using QM/MM-FEP have led to large discrepancies between calculated and experimental values. In this work, we accelerate our QM/MM calculations using an updated mean charge distribution and a classical reference potential. We examine both a surface residue (Asp3) of the bovine pancreatic trypsin inhibitor, as well as a residue buried in a hydrophobic pocket (Lys102) of the T4-lysozyme mutant. We demonstrate that by using this approach, we are able to reproduce the relevant sidechain pKas with an accuracy of 3 kcal/mol. This is well within the 7 kcal/mol energy difference observed in studies of enzymatic catalysis, and is thus sufficient accuracy to determine the main contributions to the catalytic energies of enzymes. We also provide an overall perspective of the potential of QM/MM calculations in general evaluations of electrostatic free energies, pointing out that our approach should provide a very powerful and accurate tool to predict the electrostatics of not only solution but also enzymatic reactions, as well as the solvation free energies of even larger systems, such as nucleic acid bases incorporated into DNA.« less

Acidity of a Cu-bound histidine in the binuclear center of cytochrome C oxidase.

PubMed

Fadda, Elisa; Chakrabarti, Nilmadhab; Pomès, Régis

2005-12-01

Cytochrome c oxidase (CcO) is a crucial enzyme in the respiratory chain. Its function is to couple the reduction of molecular oxygen, which takes place in the Fea3-CuB binuclear center, to proton translocation across the mitochondrial membrane. Although several high-resolution structures of the enzyme are known, the molecular basis of proton pumping activation and its mechanism remain to be elucidated. We examine a recently proposed scheme (J. Am. Chem. Soc. 2004, 126, 1858; FEBS Lett. 2004, 566, 126) that involves the deprotonation of the CuB-bound imidazole ring of a histidine (H291 in mammalian CcO) as a key element in the proton pumping mechanism. The central feature of that proposed mechanism is that the pKa values of the imidazole vary significantly depending on the redox state of the metals in the binuclear center. We use density functional theory in combination with continuum electrostatics to calculate the pKa values, successively in bulk water and within the protein, of the Cu-bound imidazole in various Cu- and Cu-Fe complexes. From pKas in bulk water, we derived a value of -266.34 kcal.mol(-1) for the proton solvation free energy (Delta). This estimate is in close agreement with the experimental value of -264.61 kcal.mol(-1) (J. Am. Chem. Soc. 2001, 123, 7314), which reinforces the conclusion that Delta is more negative than previous values used for pKa calculations. Our approach, on the basis of the study of increasingly more detailed models of the CcO binuclear center at different stages of the catalysis, allows us to examine successively the effect of each of the two metals' redox states and of solvation on the acidity of imidazole, whose pKa is approximately 14 in bulk water. This analysis leads to the following conclusions: first, the effect of Cu ligation on the imidazole acidity is negligible regardless of the redox state of the metal. Second, results obtained for Cu-Fe complexes in bulk water indicate that Cu-bound imidazole pKa values lie within the range of 14.8-16.6 throughout binuclear redox states corresponding to the catalytic cycle, demonstrating that the effect of the Fe oxidation states is also negligible. Finally, the low-dielectric CcO proteic environment shifts the acid-base equilibrium toward a neutral imidazole, further increasing the corresponding pKa values. These results are inconsistent with the proposed role of the Cu-bound histidine as a key element in the pumping mechanism. Limitations of continuum solvation models in pKa calculations are discussed.

A histidine residue of the influenza virus hemagglutinin controls the pH dependence of the conformational change mediating membrane fusion.

PubMed

Mair, Caroline M; Meyer, Tim; Schneider, Katjana; Huang, Qiang; Veit, Michael; Herrmann, Andreas

2014-11-01

The conformational change of the influenza virus hemagglutinin (HA) protein mediating the fusion between the virus envelope and the endosomal membrane was hypothesized to be induced by protonation of specific histidine residues since their pKas match the pHs of late endosomes (pK(a) of ∼ 6.0). However, such critical key histidine residues remain to be identified. We investigated the highly conserved His184 at the HA1-HA1 interface and His110 at the HA1-HA2 interface of highly pathogenic H5N1 HA as potential pH sensors. By replacing both histidines with different amino acids and analyzing the effect of these mutations on conformational change and fusion, we found that His184, but not His110, plays an essential role in the pH dependence of the conformational change of HA. Computational modeling of the protonated His184 revealed that His184 is central in a conserved interaction network possibly regulating the pH dependence of conformational change via its pKa. As the propensity of histidine to get protonated largely depends on its local environment, mutation of residues in the vicinity of histidine may affect its pK(a). The HA of highly pathogenic H5N1 viruses carries a Glu-to-Arg mutation at position 216 close to His184. By mutation of residue 216 in the highly pathogenic as well as the low pathogenic H5 HA, we observed a significant influence on the pH dependence of conformational change and fusion. These results are in support of a pK(a)-modulating effect of neighboring residues. The main pathogenic determinant of influenza viruses, the hemagglutinin (HA) protein, triggers a key step of the infection process: the fusion of the virus envelope with the endosomal membrane releasing the viral genome. Whereas essential aspects of the fusion-inducing mechanism of HA at low pH are well understood, the molecular trigger of the pH-dependent conformational change inducing fusion has been unclear. We provide evidence that His184 regulates the pH dependence of the HA conformational change via its pK(a). Mutations of neighboring residues which may affect the pK(a) of His184 could play an important role in virus adaptation to a specific host. We suggest that mutation of neighboring residue 216, which is present in all highly pathogenic phenotypes of H5N1 influenza virus strains, contributed to the adaptation of these viruses to the human host via its effect on the pKa of His184. Copyright © 2014, American Society for Microbiology. All Rights Reserved.

Developed Design for Humeral Head Replacement Using 3D Surface Mapping

NASA Astrophysics Data System (ADS)

Salah, H. R.

2014-12-01

Assessment of dimensional and geometrical data on the humeral head replacement (HHR) objects is essential for solving the relevant designing problems in the physics of reverse engineering (RE). In this work, 2D-assessment for human humerus was performed using the computed tomography (CT) technique within the RE plan, after which the 2D images of humeral objects were converted into 3D images. The conversion was successful and indicated a clear difference in the 2D and 3D estimates of sizes and geometry of the humerus. The authors have analyzed and confirmed experimentally the statistical information on the relevant anatomical objects. The results of finite-element simulation of the compressive stresses affecting the geometry of 3D surface mapping were analyzed using SolidWorks software. For developing the biomechanical design of an HHR object suitable biomaterials were selected, and different metal-based biomaterials are discussed as applied at various loads. New methodology is presented for the size estimation of humeral head - both anatomical and artificial - in 3D-shape. A detailed interpretation is given for the results of CT D-measurements. Izmēru un ģeometrisko datu novērtējums, kas attiecas uz pleca kaula galviņas nomaiņas (PKGN) objektiem, nepieciešams, lai risinātu virkni reversīvās inženierijas (RI) problēmu. Šajā darbā cilvēka pleca kaula galviņas divdimensiju novērtējums tika veikts ar datortomogrāfijas palīdzību (RI) ietvaros, un pēc tam objekta divdimensiju attēlojums tika pārveidots trīsdimensiju. Pārveidojums bija sekmīgs, parādot pleca kaula galviņas izmēru un ģeometrijas atšķirības starp 2D un 3D novērtējumiem. Autori izanalizēja un eksperimentāli apstiprināja statistisko informāciju pēc dotā veida anatomiskiem objektiem. Saspiešanas sasprindzinājumi, kuri ietekmē trīsdimensiju virsmas attēlojuma ģeometriju, tika analizēti ar gala-elementu simulācijas metodi, lietojot programmu SolidWorks. Biomehaniskajam PKGN dizainam tika atlasīti piemēroti materiāli. Apspriesta dažādu biomateriālu ar metālisko pamatu reakcija uz mainīgām slodzēm. Tiek piedāvāta pleca kaula galviņas - kā anatomiskas, tā mākslīgas - trīs dimensijas mērīšanas metodoloģijas. Dota datortomogrāfisko precīzo mērījumu rezultātu detalizēta interpretācija.

In pursuit of empowerment: Sensei Nellie Kleinsmidt, race and gender challenges in South Africa.

PubMed

Jones, D E

2001-01-01

This chapter traces the way in which Nellie Kleinsmidt, known as the grandmother of karate in Africa, has negotiated discriminatory practices and overcome race and gender-related struggles, including the struggle to free the female body, in pursuit of empowerment. It explores her expectations and the constraints and frustrations she experienced, as well as the many contributions she has made to women's karate in South Africa. Nellie Kleinsmidt's karate career, which began in 1965, coincided with the early developments of South African karate. As a woman of colour her life and karate career were significantly shaped by apartheid legislation. It divided the country into areas of occupancy and residency according to race and was designed to prevent contact between the people of the government defined race groups. Black karate-kas were prohibited by law from practising karate in white designated areas. Lack of facilities and qualified instructors in areas allocated to Kleinsmidt's race group meant that she received very little formal karate instruction between 1966 and 1973. Soon after, she met Johan Roux, a white male. He was to become her chief karate instructor and life-long companion. They defied the apartheid legislation and in 1978 set up home together. They organized defiance campaigns, resisting the pressures from government to close their dojo because of its non-racial policies. Freeing her body at the broader political level involved the abolition of the race categories and all other apartheid legislation which impacted on her life choices and experiences. Initially this struggle and that of freeing her body occurred simultaneously. In her ongoing struggle against gender discrimination in the sport, it was in karate that Nellie Kleinsmidt could strive for the personal empowerment she sought. She could however not translate this into freedom in South African society itself. The impact of apartheid legislation together with the imposition of a sports moratorium by the South African Council on Sports (SACOS), hindered the growth of Nellie Kleinsmidt's karate career, yet she managed to obtain her sixth Dan Black Belt in 1998. This was a remarkable achievement given the constraints she had to overcome. In karate, Kleinsmidt was often viewed as a female first. The problem of female access is exacerbated by the overwhelming number of male instructors perpetuating the notion that the martial arts are inherently male sports. Accessing the various levels of karate has involved claiming physical and symbolic space on the dojo floor as well as involvement in the decision-making arenas of karate. In 1992 with the unification of karate in South Africa, Sensei Nellie began to extend her involvement with the refereeing arena and jointly established a Women's Karate Forum in her province. She has subsequently become a South African national referee and has earned the status of continental judge with the Union of African Karate Federation (UFAK). Nellie Kleinsmidt is the first and only woman of colour to have been appointed to the Referee's Board of South Africa and the only woman of colour in Africa to have obtained a sixth Dan Black belt.

Micro-grid for on-site wind-and-hydrogen powered generation

NASA Astrophysics Data System (ADS)

Suskis, P.; Andreiciks, A.; Steiks, I.; Krievs, O.; Kleperis, J.

2014-02-01

The authors propose a micro-grid for autonomous wind-and-hydrogen power generation thus replacing such traditional fossil-fuelled equipment as domestic diesel generators, gas micro-turbines, etc. In the proposed microgrid the excess of electrical energy from a wind turbine is spent on electrolytic production of hydrogen which is then stored under low-pressure in absorbing composite material. The electrolyser has a non-traditional feeding unit and electrode coatings. The proposed DC/DC conversion topologies for different micro-grid nodes are shown to be well-designed. The prototypes elaborated for the converters and hydrogen storage media were tested and have demonstrated a good performance. Rakstā piedāvātā mikrotīkla izpēte ir veikta ar mērķi izstrādāt autonomu, uz vēja un ūdeņraža enerģiju balstītu elektroapgādes sistēmu, kas varētu aizvietot tradicionālās fosilā kurināmā sistēmas, piemēram, mājsaimniecību dīzeļa ģeneratorus, gāzes mikroturbīnas u.c. Mikrotīkla elektroapgādes sistēmā vēja agregāta saražotā elektroenerģija tiek pārveidota atbilstoši standarta maiņsprieguma elektroapgādes parametriem un piegādāta slodzei. Pārpalikusī enerģija tiek pārveidota un uzkrāta ūdeņraža formā, izmantojot elektrolīzes iekārtu un kompozītmateriālu uzkrājēju. Ja pieejamā vēja enerģija nenosedz slodzes enerģijas patēriņu, elektroenerģijas padeves funkciju ar atbilstoša energoelektronikas pārveidotāja palīdzību pārņem ūdeņraža degvielas elements. Ja, savukārt, slodzei nav nepieciešama enerģija, no vēja saražoto enerģiju izmanto elektrolīzes iekārta un tā tiek uzkrāta ūdeņraža formā, atbilstoši uzkrājēja ietilpībai. Piedāvātajā mikrotīklā ir izmantota elektrolīzes iekārta ar netradicionāliem elektrodu pārklājumiem un barošanas bloku, kā arī zemspiediena kompozītmateriālu ūdeņraža uzkrājējs. Galvenie mikrotīkla elektriskās enerģijas pārveidošanas mezgli ir realizēti uz energoefektīvu energoelektronikas pārveidotāju bāzes. Ir izveidoti atsevišķo piedāvātās elektroapgādes sistēmas iekārtu prototipi un veiktas to eksperimantālās pārbaudes, gan atsevišķi, gan darbam kopējā sistēmā.

An ecodesign method for reducing the effects of hazardous substances in the product lifecycle

NASA Astrophysics Data System (ADS)

Simanovska, J.; Valters, K.; Bažbauers, G.; Luttropp, C.

2012-10-01

Growing evidence on the indoor and outdoor pollution caused by the flow of man-made products urges that the content and leaching of hazardous substances from products be minimised. One of the ways to reduce the potential adverse impacts caused by these substances could be via ecodesign - i.e. through the consideration of lifecycle-related environmental aspects during the product development. The authors’ review of the existing ecodesign methods highlights the weakness of these methods in identifying and assessing the health-related and environmental impacts of hazardous substances contained in products, especially with regard to the exposure assessment. Therefore, a new, semi-quantitative screening ecodesign method applicable for different types of products has been developed. The method ranks the most severe hazards based on the classification according to the Globally Harmonised System together with the exposure evaluation as well as integrates the aspects of material efficiency. This method is suitable for use in the product development process, requiring decisions to be made based on limited information while integrating the main principles of a scientific risk assessment for chemicals. Application of the method is demonstrated with a case study on products made of plywood. The method makes it possible to identify the needs for and elaboration of ecodesign proposals, and fosters communication and information exchange throughout the supply chain. Augošs pierādījumu daudzums par produktu sastāvā esošo kaitīgo ķīmisko vielu nelabvēlīgo ietekmi uz vidi un cilvēku veselību liecina par nepieciešamību samazināt šādu vielu saturu produktos un izdalīšanos no tiem, ko varētu realizēt ar ekodizaina palīdzību. Pārskatot zinātniskās publikācijas ekodizaina jomā, konstatēts, ka pašreiz ekodizaina metodes nepilnīgi nodrošina materiālu sastāvā esošo vielu kaitīgās ietekmes uz cilvēku veselību un apkārtējo vidi novēršanu. Tāpēc radīta jauna, daļēji kvantitatīva ekodizaina metode, apvienojot produktu izstrādes prasības ar zinātniskā ķīmiskā riska novērtēšanas principiem, kas piedāvā bīstamo īpašību prioritizēšanu, izmantojot Globāli harmonizētās sistēmas ķīmisko vielu klasifikācijas kodus, kā arī iedarbības un materiālu efektivitātes aspektu prioritizēšanu. Metode tika aprobēta, demonstrējot tās izmantošanu. Metode ļauj produkta izstrādātājam identificēt pārmaiņu nepieciešamību, izstrādāt ekodizaina priekšlikumus, izvērtēt alternatīvas, un palīdz uzlabot saziņu par materiālu īpašībām un ietekmi uz vidi un cilvēka veselību izejvielu un produktu piegādes ķēdē.

Research into the 3d roughness of a rough surface

NASA Astrophysics Data System (ADS)

Avisane, A.; Rudzitis, J.; Springis, G.

2014-02-01

One of the most important parameters in determination of the deformation associated with roughness is its height on the surface. The authors study the density of probability distribution as related to the surface peak height (SPH) and estimate the mathematical expectation (ME) of SPH for the roughness values above a determined deformation level. In the contact theory, the surface is modelled as a normal random field described by the Nayak SPH formula. Since this formula is practically inapplicable in the engineering tasks, the authors propose to replace it by a simpler distribution law. For this purpose the former is compared with two other formulas obeying the most known probability distribution laws: of normal distribution (Gauss') law and Rayleigh's law. Comparison of these three formulas made it possible to derive a simpler yet sufficiently precise one. In the work, the numerical values of the density of SPH probability distribution and the relevant ME values at different deformation levels for all three formulas. ums Lai noteiktu negludumu deformāciju, viens no būtiskākajiem parametriem ir virsmas negludumu augstums. Šajā rakstā apskatītas un salīdzinātas trīs dažādas formulas virsmas izciļņu augstuma varbūtību sadalījuma blīvuma aprēķināšanai un virsmas izciļņu augstuma matemātiskās sagaidāmās vērtības noteikšanai tiem nelīdzenumiem, kas atrodas virs nosacīta deformācijas līmeņa γ. Kontaktteorijā virsma tiek modelēta kā normāls gadījuma lauks. Šādam normālajam gadījuma laukam izciļņu augstuma varbūtību sadalījuma blīvuma likumu ir ieguvis P.R. Naijaks, taču šī izteiksme ir praktiski nepiemērojama inženieruzdevumu risināšanai, tāpēc šajā darbā ir noskaidrots, ka esošo formulu ir iespējams aizstāt ar vienkāršāku sadalījuma likumu. Ir apskatīta P.R. Naijaka formula un divi pazīstamākie varbūtību sadalījuma likumi: normālais sadalījuma (Gausa) likums un Releja likums. Salīdzinot šīs trīs formulas, ir atrasts vienkāršāks, bet pietiekami precīzs risinājums, ar ko aizstāt sarežģīto formulu. Darbā ir iespējams uzskatāmi redzēt, grafiski attēlotās, iegūtās virsmas izciļņu augstuma varbūtību sadalījuma blīvuma skaitliskās vērtības un virsmas izciļņu augstuma matemātiskās sagaidāmās vērtības pie dažādām γ vērtībām, visām trijām formulām, kā arī tabulā ir apkopotas iepriekšminēto varbūtību sadalījuma likumu maksimālās novirzes no precīzās formulas.

Wear Calculation for Sliding Friction Pairs

NASA Astrophysics Data System (ADS)

Springis, G.; Rudzitis, J.; Avisane, A.; Leitans, A.

2014-04-01

One of the principal objectives of modern production process is the improvement of quality level; this means also guaranteeing the required service life of different products and increase in their wear resistance. To perform this task, prediction of service life of fitted components is of crucial value, since with the development of production technologies and measuring devices it is possible to determine with ever increasing precision the data to be used also in analytical calculations. Having studied the prediction theories of wear process that have been developed in the course of time and can be classified into definite groups one can state that each of them has shortcomings that might strongly impair the results thus making unnecessary theoretical calculations. The proposed model for wear calculation is based on the application of theories from several branches of science to the description of 3D surface micro-topography, assessing the material's physical and mechanical characteristics, substantiating the regularities in creation of the material particles separated during the wear process and taking into consideration definite service conditions of fittings. ums Mūsdienu ražošanas procesa viens no pamatmērķiem ir produkcijas kvalitātes līmeņa paaugstināšana, tas nozīmē arī dažādu izstrādājumu nepieciešamā kalpošanas laika nodrošināšanu un nodilumizturības palielināšanu. Svarīga loma šī uzdevuma sasniegšanā ir salāgojamo detaļu kalpošanas laika prognozēšanai, kas ir ļoti aktuāls jautājums, jo attīstoties dažādām ražošanas, kā arī mēriekārtu tehnoloģijām, kļūst iespējams arvien precīzāk noteikt nepieciešamos datus, kuri vēlāk tiek izmantoti arī analītiskajos aprēķinos. Apskatot laika gaitā izstrādātās dilšanas procesa prognozēšanas teorijas, kuras var klasificēt, apkopojot tās noteiktās grupās, ņemot par pamatu līdzīgas teorētiskās pieejas, jāsaka, ka katrai no tām piemīt dažādi trūkumi, kuri var ietekmēt rezultātu precizitāti, neievērtējot svarīgus pamatparametrus, kā arī radīt nepieciešamību pēc nelietderīgiem papildus praktiskajiem eksperimentiem, kā rezultātā zūd nepieciešamība pēc teorētiskā aprēķina. Piedāvātais dilšanas procesa aprēķinu modelis ir balstīts uz vairāku zinātnes nozaru teoriju pielietošanu, piemērojot šīs teorijas 3D virsmas mikrotopogrāfijas aprakstā, ievērtējot materiāla fizikāli-mehāniskos raksturlielumus, pamatojot dilšanas procesā radušos atdalīto materiāla daļiņu rašanās likumsakarības un ņemot vērā konkrētus salāgojuma ekspluatācijas apstākļus.

Kinetics of the hydrolysis of N-benzoyl-l-serine methyl ester catalysed by bromelain and by papain. Analysis of modifier mechanisms by lattice nomography, computational methods of parameter evaluation for substrate-activated catalyses and consequences of postulated non-productive binding in bromelain- and papain-catalysed hydrolyses

PubMed Central

Wharton, Christopher W.; Cornish-Bowden, Athel; Brocklehurst, Keith; Crook, Eric M.

1974-01-01

1. N-Benzoyl-l-serine methyl ester was synthesized and evaluated as a substrate for bromelain (EC 3.4.22.4) and for papain (EC 3.4.22.2). 2. For the bromelain-catalysed hydrolysis at pH7.0, plots of [S0]/vi (initial substrate concn./initial velocity) versus [S0] are markedly curved, concave downwards. 3. Analysis by lattice nomography of a modifier kinetic mechanism in which the modifier is substrate reveals that concave-down [S0]/vi versus [S0] plots can arise when the ratio of the rate constants that characterize the breakdown of the binary (ES) and ternary (SES) complexes is either less than or greater than 1. In the latter case, there are severe restrictions on the values that may be taken by the ratio of the dissociation constants of the productive and non-productive binary complexes. 4. Concave-down [S0]/vi versus [S0] plots cannot arise from compulsory substrate activation. 5. Computational methods, based on function minimization, for determination of the apparent parameters that characterize a non-compulsory substrate-activated catalysis are described. 6. In an attempt to interpret the catalysis by bromelain of the hydrolysis of N-benzoyl-l-serine methyl ester in terms of substrate activation, the general substrate-activation model was simplified to one in which only one binary ES complex (that which gives rise directly to products) can form. 7. In terms of this model, the bromelain-catalysed hydrolysis of N-benzoyl-l-serine methyl ester at pH7.0, I=0.1 and 25°C is characterized by Km1 (the dissociation constant of ES)=1.22±0.73mm, k (the rate constant for the breakdown of ES to E+products, P)=1.57×10−2±0.32×10−2s−1, Ka2 (the dissociation constant that characterizes the breakdown of SES to ES and S)=0.38±0.06m, and k′ (the rate constant for the breakdown of SES to E+P+S)=0.45±0.04s−1. 8. These parameters are compared with those in the literature that characterize the bromelain-catalysed hydrolysis of α-N-benzoyl-l-arginine ethyl ester and of α-N-benzoyl-l-arginine amide; Km1 and k for the serine ester hydrolysis are somewhat similar to Km and kcat. for the arginine amide hydrolysis and Kas and k′ for the serine ester hydrolysis are somewhat similar to Km and kcat. for the arginine ester hydrolysis. 9. A previous interpretation of the inter-relationships of the values of kcat. and Km for the bromelain-catalysed hydrolysis of the arginine ester and amide substrates is discussed critically and an alternative interpretation involving substantial non-productive binding of the arginine amide substrate to bromelain is suggested. 10. The parameters for the bromelain-catalysed hydrolysis of the serine ester substrate are tentatively interpreted in terms of non-productive binding in the binary complex and a decrease of this type of binding by ternary complex-formation. 11. The Michaelis parameters for the papain-catalysed hydrolysis of the serine ester substrate (Km=52±4mm, kcat.=2.80±0.1s−1 at pH7.0, I=0.1, 25.0°C) are similar to those for the papain-catalysed hydrolysis of methyl hippurate. 12. Urea and guanidine hydrochloride at concentrations of 1m have only small effects on the kinetic parameters for the hydrolysis of the serine ester substrate catalysed by bromelain and by papain. PMID:4455211

Reduction of Electric Breakdown Voltage in LC Switching Shutters / Elektriskās Caursites Sprieguma Samazināšana Šķidro Kristālu Šūnās

NASA Astrophysics Data System (ADS)

Mozolevskis, G.; Ozols, A.; Nitiss, E.; Linina, E.; Tokmakov, A.; Rutkis, M.

2015-10-01

Liquid crystal display (LCD) industry is among the most rapidly growing and innovating industries in the world. Here continuously much effort is devoted towards developing and implementing new types of LCDs for various applications. Some types of LCDs require relatively high voltages for their operation. For example, bistable displays, in which an altering field at different frequencies is used for switching from clear to scattering states and vice versa, require electric fields at around 10 V/μm for operation. When operated at such high voltages an electrical breakdown is very likely to occur in the liquid crystal (LC) cell. This has been one of the limiting factors for such displays to reach market. In the present paper, we will report on the results of electrical breakdown investigations in high-voltage LC cells. An electrical breakdown in the cell is observed when current in the liquid crystal layer is above a specific threshold value. The threshold current is determined by conductivity of the liquid crystal as well as point defects, such as dust particles in LC layer, pinholes in coatings and electrode hillocks. In order to reduce the currents flowing through the liquid crystal layer several approaches, such as electrode patterning and adding of various buffer layers in the series with LC layer, have been tested. We demonstrate that the breakdown voltages can be significantly improved by means of adding insulating thin films. Šķidro kristālu ekrānu (LCD) industrija ir viena no visstraujāk augošajām industrijām pasaulē. Daudz pūļu un resursu tiek veltīti jauna tipa LCD izstrādē dažādiem pielietojumiem. Atsevišķa tipa LCD funkcionēšanai nepieciešami augsti spriegumi. Piemēram, bistabilos LCD, kuros izkliedējošs (ieslēgts) un dzidrs (izslēgts) stāvoklis tiek iegūts ar dažādu frekvenču maiņsprieguma palīdzību, elektriskā lauka intensitāte šķidrā kristāla slānī var sasniegt pat 10 V/μm. Augstās elektriskā lauka intensitātes dēļ ir liela varbūtība šķidro kristālu (LC) šūnā novērot elektrisko caursiti, kuras laikā LC šūna tiek sabojāta. Šis ir viens no galvenajiem iemesliem, kāpēc šāda tipa ekrāni pagaidām vēl nav komerciāli plaši pieejami. Šajā darbā mēs skaidrojam rezultātus, kas iegūti, veicot LC šūnu caursites pētījumus. Elektrisko caursiti LC šūnā novēro brīdī, kad strāva tajā pārsniedz noteiktu sliekšņa vērtību. Strāvas stipruma sliekšņa vērtību nosaka šķidrā kristāla īpatnējā vadītspējā, kā arī punktu defekti LC šūnā, piemēram, putekļi, elektrodu raupjums, caurumi u.c. Strāvas stipruma ierobežošanai šūnā šajā darbā tika izmantotas dažādas metodes - buferslāņu iekļaušana, elektroda izlīdzinošā slāņa iekļaušana, kā arī elektroda sadalīšana ar lāzera ablācijas metodi. Tiek demonstrēts, ka elektrisko lauku, pie kura novēro caursiti šūnās, ir iespējams būtiski palielināt, šūnā iekļaujot elektriskos izolējošus buferslāņus un sadalot elektrodu.

The Shadow of a Gnomon Along a Year: Routine Observations and Teaching of Apparent Motion of the Sun and the Four Seasons. (Spanish Title: La Sombra de un Gnomon lo Largo de un Año: Observaciones de Rutina y la Enseñanza del Movimiento Aparente del Sol y Las Cuatro Estaciones.) A Sombra de um Gnômon ao Longo de um Ano: Observações Rotineiras e o Ensino do Movimento Aparente do Sol E das Quatro Estações

NASA Astrophysics Data System (ADS)

Trogello, Anderson Giovani; Danhoni Neves, Marcos Cesar; de Carvalho Rutz da Silva, Sani

2013-12-01

Many misconceptions are recognized among the various groups of students, especially in the elementary school. Among them, the apparent motion of the Sun, in spite of its daily occurrence, is subject to varied interpretations. Thus, the observation and recording of the motion of the stars in the celestial vault is a necessary task for astronomy education. The work presented here proposes the presentation of the results of observations of the apparent movement of the sun by marking the shadow of a vertical gnomon by the students in a class of sixth graders of elementary rural school of Paraná. The project itself was conducted in four stages, on dates near the March equinox, the June solstice, the September equinox and the December solstice. In addition, lectures were developed in the classroom. Such methods sought to build concepts around the apparent movement of the Sun and the alternation of the seasons. Given the results of the activities, an evaluation was applied and the data demonstrated a desired student learning such as: the recognition of the cardinal points, the description of the apparent solar motion and the occurrence of the seasons and their alternation from astronomical observations at naked eye. Muchos conceptos aternativos son conocidos entre los distintos grupos de alumnos, sobre todo en la educación básica. Entre ellos, el movimiento aparente del Sol, por más cotidiano que sea, se presta a interpretaciones variadas. Por lo tanto, observar y registrar el movimiento de las estrellas en la bóveda celeste se torna una tarea necesaria para la educación en astronomía. El trabajo que aquí se presenta propone la presentación de los resultados de la observación del movimiento aparente del sol a través de la marcación de la sombra del gnomon vertical a cargo de los estudiantes en una división de sexto grado de de la escuela primaria rural de Paraná. El proyecto en sí se llevó a cabo en cuatro etapas, en fechas cercanas al equinoccio de marzo, al solsticio de junio, al equinoccio de septiembre y al solsticio de diciembre. Además, se dictaron clases teóricas en la sala de aula. Estos métodos buscaron construir conceptos en torno al movimiento aparente del Sol y la sucesión de las estaciones. Teniendo en cuenta los resultados de las actividades se aplicó una evaluación cuyos datos demuestran la existencia de un aprendizaje deseado por los estudiantes en cuanto a: el reconocimiento de los puntos cardinales, la descripción del movimiento solar aparente y la aparición de las estaciones y su alternancia a partir de observaciones astronómicas visuales sin instrumentos. Muitas concepções alternativas são reconhecidas entre os diversos grupos de estudantes, em especial nos da educação básica. Dentre elas, o movimento aparente do Sol, por mais quotidiano que seja, proporciona variadas interpretações. Deste modo, observar e registrar o movimento dos astros na abóboda celeste é uma tarefa necessária ao ensino de Astronomia. O trabalho que ora se apresenta propõe a apresentação dos resultados da observação do movimento aparente do Sol por intermédio da marcação da sombra de um gnômon vertical por alunos de uma turma do sexto ano do ensino fundamental de uma escola do campo do Paraná. O projeto em si ocorreu em quatro etapas, em datas próximas do equinócio de março, do solstício de junho, do equinócio de setembro e do solstício de dezembro. Além disso, foram desenvolvidas aulas teóricas em sala de aula. Tais métodos buscaram construir conceitos em torno da movimentação aparente do Sol e da alternância das estações do ano. Diante dos resultados provenientes das atividades desenvolvidas foi aplicada uma avaliação e os dados demonstraram um aprendizado desejado dos alunos quanto: ao reconhecimento dos pontos cardeais; à descrição do movimento solar aparente e a ocorrência das estações do ano e sua alternância a partir de observações astronômicas a olho nu.

Determination of Two-Liquid Mixture Composition by Assessing Dielectric Parameters 1. Precise Measuring System / Divu Šķidrumu Maisījuma Sastāva Noteikšana, Izvērtējot to Dielektriskos Parametrus 1. Precīza Mērīšanas Sistēma

NASA Astrophysics Data System (ADS)

Vilitis, O.; Shipkovs, P.; Merkulovs, D.

2013-08-01

Concentration measurements are important in bioethanol industries, in the R&D areas, for chemical, medical and microbiological analyses and processing as well as for diagnostics, manufacturing, etc. The overview shows development of the structural design of a system for measuring the concentration of solutions and mixtures consisting of two dielectric liquids. The basic principles of the system's design are given along with relevant equations. The concentration of dielectric liquids is measured using devices with capacitive sensors (1-300 pF). The operational frequency of the developed measuring system is 100.000 kHz. Configuration of the system excludes some errors usually arising at measurements, and broadens its applicability. For testing, the system was calibrated for measuring the concentration of anhydrous ethanol + de-ionized water mixture. Experimental results have shown a stable resolution of ±0.005 pF at measuring the sensor capacitance and a reproducible resolution better than ±0.01% at measuring the ethanol volume concentration Rakstā esam parādījuši iespējas izveidot augstas precizitātes, kompaktu, lētu un ērtu lietošanai dielektrisku šķidrumu mērīšanas sistēmu koncentrācijas noteikšanai. Šī sistēma ir piemērojama kapacitīviem sensoriem, kuru kapacitāte ir atkarīga no sensora izveidojuma kā arī mērāmā šķidruma dielektriskās konstantes vērtības, un kapacitāte var tikt noteikta pie frekvences 100,000 kHz robežās no 1 F līdz 300 pF. Mērīšanas sistēmas pārbaudei, sistēma tika kalibrēta etanola koncentrācijas mērīšanai tilpuma procentos sertificēta bezūdens etanola un dejonizēta ūdens maisījumiem. Pārbaužu rezultāti pierādīja, ka sensora kapacitātes vērtības ir stabili nosakāmas ar izšķirtspēju ne mazāku par ±0,005 pF. Sensora kapacitāšu vērtībām atbilstošā etanola tilpuma koncentrācijas atkārtojamu mērījumu izšķirtspēja visā mērīšanas diapazonā nebija mazāka par ±0,01%. Šajā darbā piedāvātajā jaunajā mērīšanas sistēmas struktūras risinājumā iekļautas divas tiešas signālu digitālās sintēzes mikrosistēmas, kas ar augstu precizitāti ģenerē mērīšanai nepieciešamās formas, fāzes un amplitūdas signālus ar 100,000 kHz frekvenci un tiek vadītas no mikrokontrolera. Mērīšanas sistēmā izmantota mērsignālu sinhronizētās detektēšanas tehnika. Izstrādātās sistēmas konigurācija, mērīšanas režīma uzstādījums un vadība automātiski praktiski izslēdz virkni mērīšanas signālu parazītisko fāzes nobīžu un fāzes uzstādījumu kļūdas. Izstrādātā mērīšanas sistēma ērti piemērojama vispārējai izmantošanai kapacitātes vai impedances mērierīcēs. Samērā nelielā prognozējamā mērīšanas sistēmas pašizmaksa un kompaktā, portatīvā konstrukcija, kā arī iepriekš minētās priekšrocības paplašina sistēmas lietojumu ne tikai etanola koncentrācijas mērīanai bioetanola ražošanas procesā, bet šī sistēma var tikt izmantota arī eļļas, benzīna un citu degvielu testēšanai, ķīmiskajā, farmācijas un pārtikas industrijā, mikrobioloģijā un medicīnā, lai noteiktu glikozes, antigēnu, antivielu, proteīna, DNS fragmentu un citu vielu saturu šķīdumos u.c.

PREFACE: Liquid-solid interfaces: structure and dynamics from spectroscopy and simulations Liquid-solid interfaces: structure and dynamics from spectroscopy and simulations

NASA Astrophysics Data System (ADS)

Gaigeot, Marie-Pierre; Sulpizi, Marialore

2012-03-01

Liquid-solid interfaces play an important role in a number of phenomena encountered in biological, chemical and physical processes. Surface-induced changes of the material properties are not only important for the solid support but also for the liquid itself. In particular, it is now well established that water at the interface is substantially different from bulk water, even in the proximity of apparently inert surfaces such as a simple metal. The complex chemistry at liquid-solid interfaces is typically fundamental to heterogeneous catalysis and electrochemistry, and has become especially topical in connection with the search for new materials for energy production. A quite remarkable example is the development of cheap yet efficient solar cells, whose basic components are dye molecules grafted to the surface of an oxide material and in contact with an electrolytic solution. In life science, the most important liquid-solid interfaces are the water-cell-membrane interfaces. Phenomena occurring at the surface of phospholipid bilayers control the docking of proteins, the transmission of signals as well as transport of molecules in and out of the cell. Recently the development of bio-compatible materials has lead to research on the interface between bio-compatible material and lipid/proteins in aqueous solution. Gaining a microscopic insight into the processes occurring at liquid-solid interfaces is therefore fundamental to a wide range of disciplines. This special section collects some contributions to the CECAM Workshop 'Liquid/Solid interfaces: Structure and Dynamics from Spectroscopy and Simulations' which took place in Lausanne, Switzerland in June 2011. Our main aim was to bring together knowledge and expertise from different communities in order to advance our microscopic understanding of the structure and dynamics of liquids at interfaces. In particular, one of our ambitions was to foster discussion between the experimental and theoretical/computational communities. On the experimental side, surface specific techniques, such as non-linear optical spectroscopy (sum frequency generation spectroscopy (SFG) and second harmonic generation (SHG)), surface sensitive x-ray scattering, in situ scanning tunneling microscopy (STM) and infrared reflection absorption spectroscopy provide information on layers of nanometric thickness at the interface. On the other hand, it is quite clear that the experiments require theoretical modelling in order to dissect the experimental results and to rationalize the different factors that contribute to the interfacial properties. In this respect molecular dynamics simulations are a major tool. While many successes have already been achieved with molecular dynamics simulations based on empirical force fields, first principles molecular dynamics simulations are now emerging as the other major approach where structure and reactivity are treated in a consistent way. Recent progress within the past 3-5 years on efficient treatments of basis sets and long range interactions in density functional theory (DFT) indeed extend such simulation capabilities to hundreds and thousands of atoms, thus allowing realistic models for interfaces to be tackled, maintaining first principles quality. Most of these simulations bring information on the structural organization of the solvent in the interfacial region between the solid and the liquid, but very few investigate the supplementary challenge of extracting vibrational spectroscopic fingerprints of the interface and, in particular, the direct modeling of the vibrational sum frequency generation (VSFG) non-linear spectra. The present special section reports an interesting contribution from the group of R Y Shen who pioneered VSFG optical experiments. They show how VSFG measurements can be used to unravel the behavior of interfacial water on alumina Al2O3 as a function of pH. The groups of A Hodgson and C Busse respectively provide complementary experiments based on low energy electron diffraction (LEED), He atom scattering (HAS) and STM, to investigate the organization of water on metal, namely Pd(111) and Pt(111). Direct measurements of hyperpolarizabilities for non-linear spectroscopy can be made through hyper-Rayleigh scattering experiments, which are presented here by the group of P F Brevet on gold and silver nanoparticles. From the point of view of molecular dynamics simulations of interfaces, complementary levels of calculations are presented in this special section. The groups of K Leung, M-P Gaigeot, M Sulpizi and M Sprik provide theoretical investigations with DFT-based molecular dynamics simulations. Leung et al and Gaigeot et al address the hot topic issue of the reactivity of oxides surface sites and especially reliable methods to calculate pKas of these sites, with simulations taking into account both the solid and the liquid explicitly, and at the same first principles level of theory. Gaigeot, Sprik and Sulpizi furthermore combine the information on the structural organization of liquid water at the interface with quartz and alumina via pKa calculations and vibrational features (and their microscopic assignments). Mixed quantum/classical molecular dynamics (QM/MM) simulations are presented by Ishiyama and Morita for the investigation of another topical interface, i.e. the liquid-air interface. They provide the theoretical VSFG spectrum of the water-vapor interface and some understanding at the microscopic level of the experimental vibrational features. Molecular dynamics simulations based on empirical force fields have been applied to investigate hydrophobic interfaces by the groups of B Space and P Carloni. Carloni et al address salt effects at water-hydrophobic interfaces, investigating how the salts affect the structural organization of water at these interfaces. Space et al provide theoretical approximations to VSFG calculations in the special case of the carbon tetrachloride-water interface and the assignments of the experimental recorded signatures. 'More traditional' DFT static calculations can be applied to complex objects at interfaces, providing their vibrational spectra, and two papers in this special section illustrate such approaches. Ceccet et al extract first hyperpolarizability tensors from DFT calculations on aliphatic chains and simulate the related VSFG spectra. They also investigate the effect of different functionals on the final signatures. Liegeois et al investigate functionalized surfaces, mainly focusing on IR and Raman spectral features, and provide very precise vibrational assignments depending on chemisorption or physisorption of the adsorbed molecules. We are grateful to all the authors for their contributions to this special section and we hope that readers will enjoy this collection of papers and that they will find further motivation to investigate and understand the complex phenomena occurring at interfaces. Liquid-solid interfaces contents The interfacial structure of water/protonated α-Al2O3 (112¯0) as a function of pHJ Sung, Y R Shen and G A Waychunas Strain relief and disorder in commensurate water layers formed on Pd(111)F McBride, A Omer, C M Clay, L Cummings, G R Darling and A Hodgson H2O on Pt(111): structure and stability of the first wetting layer Sebastian Standop, Markus Morgenstern, Thomas Michely and Carsten Busse Effect of a thioalkane capping layer on the first hyperpolarizabilities of gold and silver nanoparticles Yara El Harfouch, Emmanuel Benichou, Franck Bertorelle, Isabelle Russier-Antoine, Christian Jonin, Noelle Lascoux and Pierre F Brevet Predicting the acidity constant of a goethite hydroxyl group from first principlesKevin Leung and Louise J Criscenti Oxide/water interfaces: how the surface chemistry modifies interfacial water properties Marie-Pierre Gaigeot, Michiel Sprik and Marialore Sulpizi Vibrational spectrum at a water surface: a hybrid quantum mechanics/molecular mechanics molecular dynamics approach Tatsuya Ishiyama, Hideaki Takahashi and Akihiro Morita A theoretical study of the sum frequency vibrational spectroscopy of the carbon tetrachloride/water interface Anthony J Green, Angela Perry, Preston B Moore and Brian Space Salt effects on water/hydrophobic liquid interfaces: a molecular dynamics study Chao Zhang and Paolo Carloni Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach F Cecchet, D Lis, Y Caudano, A A Mani, A Peremans, B Champagne and J Guthmuller Towards modelling the vibrational signatures of functionalized surfaces: carboxylic acids on H-Si(111) surfaces Conrard Giresse Tetsassi Feugmo, Benoît Champagne, Yves Caudano, Francesca Cecchet, Yves J Chabal and Vincent Liégeois