Molecular dynamics simulations of the oxidation of benzyl alcohol by horse liver alcohol dehydrogenase (HLADH) have been carried out. The following three states have been studied: HLADH.PhCH(2)OH.NAD(+) (MD1), HLADH.PhCH(2)O(-).NAD(+) (MD2), and HLADH.PhCHO.NADH (MD3). MD1, MD2, and MD3 simulations were carried out on one of the subunits of the dimeric enzyme covered in a 32-A-radius sphere of ...

Grapes are one of the major fruit crops and they are cultivated in many dry environments. This study comprehensively characterizes the metabolic response of grape berries exposed to water deficit at different developmental stages. Increases of proline, branched-chain amino acids, phenylpropanoids, anthocyanins, and free volatile organic compounds have been previously observed in grape berries e...

For a rigorous quantum simulation of nonadiabatic dynamics of electrons and nuclei, knowledge of not only the first-order but also the second-order nonadiabatic couplings (NACs) is required. Here, we propose a method to efficiently calculate the second-order NAC from time-dependent density functional theory (TDDFT), on the basis of the Casida ansatz adapted for the computation of first-order NA...

It has been hypothesized that glucose-induced insulin resistance is mediated by accumulation of UDP-N-acetylhexosamines (UDP-HexNAcs). In a previous study on rat epitrochlearis muscles incubated with high concentrations of glucose and insulin (Kawanaka K, D-H Han, J Gao, LA Nolte, and JO Holloszy. J Biol Chem 276: 20101-20107, 2001), we found that insulin resistance developed even when the incr...

Grapevine red blotch-associated virus (GRBaV) is a major threat to the wine industry in the USA. GRBaV infections (aka red blotch disease) compromise crop yield and berry chemical composition, affecting the flavor and aroma properties of must and wine. In this study, we combined genome-wide transcriptional profiling with targeted metabolite analyses and biochemical assays to characterize the im...

BACKGROUND Involving communities in identifying and addressing determinants of their own health is effective in addressing complex problems, such as low birth weight (LBW). LBW is an important public health problem which has not improved significantly in Sri Lanka in the last 10 years. This study reports the ability of lay persons to identify and address determinants of LBW. METHODS A health ...

The mechanism of hydrolysis of the nitrile (N-acetyl-phenylalanyl-2-amino-propionitrile, I) catalyzed by Gln19Glu mutant of papain has been studied by nanosecond molecular dynamics (MD) simulations. MD simulations of the complex of mutant enzyme with I and of mutant enzyme covalently attached to both neutral (II) and protonated (III) thioimidate intermediates were performed. An MD simulation wi...

BACKGROUND Internationally, recruiting the best candidates is central to the success of postgraduate training programs and the quality of the medical workforce. So far there has been little theoretically informed research considering selection systems from the perspective of the candidates. We explored candidates' perception of the fairness of a National Assessment Centre (NAC) approach for sel...

Abstract Background Chickpea, pigeonpea, and groundnut are the primary legume crops of semi-arid tropics (SAT) their global productivity is severely affected by drought stress. The plant-specific NAC (NAM - no apical meristem, ATAF Arabidopsis transcription activation factor, CUC cup-shaped cotyledon) factor family known to be involved in majority abiotic stresses, especially stress tolerance m...

Title of thesis: EFFECT OF KINETIC DEGREES OF FREEDOM ON MULTI-FINGER FORCE AND MOMENT STABILIZING SYNERGIES Sohit Karol, Master of Arts, 2008 Thesis directed by: Dr Jae Kun Shim, PhD. Department of Kinesiology, Bioengineering and Neuro and Cognitive Science (NACS) The purpose of the present study was to test the principle of motor abundance as compared to motor redundance, by investigating the...