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Computer Simulation (Latest Articles)
Latest indexed articles for 'Computer Simulation'
Articles 111 to 120 of 200:
8 Sep 2009 
BACKGROUND: On 11 June the World Health Organization officially raised the phase of pandemic alert (with regard to the new H1N1 influenza strain) to level 6. As of 19 July, 137,232 cases of the H1N1 influenza strain have been officially confirmed in ...
rec_pub_19744314-seasonal-transmission-potential-activity-peaks-new-influenza-h1n1.htm
Molecular dynamics study of the RNA ring nanostructure: a phenomenon of self-stabilization.
8 Sep 2009 We study mechanical and thermodynamic properties of RNA nanostructures focusing on a hexagonal nanoring discussed in Yingling and Shapiro (2007 Nano Lett. 7 2328). We are concerned with the following main issues: (i) the stability of the nanoring ...
rec_pub_19741282-molecular-dynamics-study-rna-ring-nanostructure-phenomenon-self.htm
Desipramine induces disorder in cholesterol-rich membranes: implications for viral trafficking.
8 Sep 2009 In this study, the effect of desipramine (DMI) on phospholipid bilayers and parvoviral entry was elucidated. In atomistic molecular dynamics simulations, DMI was found to introduce disorder in cholesterol-rich phospholipid bilayers. This was ...
rec_pub_19741281-desipramine-induces-disorder-cholesterol-rich-membranes-implications.htm
8 Sep 2009 We study conformation-dependent photophysical properties of polythiophene (PT) by molecular dynamics simulations and by ensemble and single-molecule optical experiments. We use a graft copolymer consisting of a polythiophene backbone and long ...
rec_pub_19691332-conformation-related-exciton-localization-charge-pair-formation.htm
Energetics of bacterial photosynthesis.
8 Sep 2009 We report the results of extensive numerical simulations and theoretical calculations of electronic transitions in the reaction center of Rhodobacter sphaeroides photosynthetic bacterium. The energetics and kinetics of five electronic transitions ...
rec_pub_19691308-energetics-bacterial-photosynthesis.htm
8 Sep 2009 To investigate the effects of implicit solvents on peptide structure and dynamics, we performed extensive molecular dynamics simulations on the penta-peptide Cys-Ala-Gly-Gln-Trp. Two different implicit solvent models based on the CHARMM22 all-atom ...
rec_pub_19685925-structure-dynamics-end-end-loop-formation-penta-peptide-cys-ala-gly.htm
8 Sep 2009 A combined experimental-theoretical approach applying X-ray absorption spectroscopy and ab initio molecular dynamics (CP-MD) simulations is used to get insight into the structural determination of oxaliplatin, a third-generation anticancer drug of ...
rec_pub_19685899-coupling-cp-md-simulations-x-ray-absorption-spectroscopy-exploring.htm
A Kirkwood-Buff derived force field for thiols, sulfides, and disulfides.
8 Sep 2009 A force field has been developed for molecular simulations of methanethiol, dimethyl sulfide, and dimethyl disulfide mixtures. The force field specifically attempts to balance the solvation and self-association of these solutes in solution mixtures ...
rec_pub_19681588-a-kirkwood-buff-derived-force-field-thiols-sulfides-disulfides.htm
Bayesian single-exponential kinetics in single-molecule experiments and simulations.
8 Sep 2009 In this work, we develop a fully Bayesian method for the calculation of probability distributions of single-exponential rates for any single-molecule process. These distributions can even be derived when no transitions from one state to another have ...
rec_pub_19681587-bayesian-single-exponential-kinetics-single-molecule-experiments.htm
Molecular dynamics simulations of hen egg white lysozyme adsorption at a charged solid surface.
8 Sep 2009 Hen egg white lysozyme (HEWL) adsorption on negatively charged, hydrophilic surfaces has been investigated using atomistic molecular dynamics. Analysis of six 20 ns trajectories performed at pH 7 and ionic strength 0.02 M (NaCl) reveals that ...
rec_pub_19518099-molecular-dynamics-simulations-hen-egg-white-lysozyme-adsorption.htm
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