Biophysics Theory and practice in replica -exchange molecular dynamics simulation DUKE UNIVERSITY Scott Schmidler Cooke IsardBenjamin PerryWe study the comparison of computational simulations of biomolecules to experimental data. We study the convergence of these simulations to equilibrium and determine ...
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used ensembles, simultaneously with modern computational techniques such as molecular dynamics and Monte Carlo, and important topics including free-energy calculations, linear-response theory, harmonic baths and the generalized Langevin equation, critical phenomena, and advanced conformational sampling methods....
COSMO-Therm was put into practice to study the theoretical predictions of the TAN in the liquid/liquid phase equilibria where results were in agreement with the experimental ones except for acetate, whose extraction mechanism is supposed to be different (neutralization). Computer simulation suggests ...
The solar cells performances greatly depend on electronic and optical properties of the all layers used to fabricate these photovoltaic devices. Density functional theory (DFT) and molecular dynamics or even numerical simulations use diverse quantum mechanical and theoretical approaches to accurately pred...
et al. Molecular-mechanical switching at the nanoparticle−solvent interface: practice and theory. J. Am. Chem. Soc. 132, 4310–4320 (2010). Article CAS Google Scholar Huang, T. J. et al. Mechanical shuttling of linear motor-molecules in condensed phases on solid substrates. Nano Lett....
How the combination of resetting and MetaD is done in practice is shown in Fig. 1d, using the highest bias deposition rate (104 ns−1) as an example. The green square in Fig. 1d shows the speedup obtained with MetaD and no resetting. Then, for that given bias deposition rate, ...
AbstractforNon-equilibrium Onsager–Machlup theory | Full Text | References | PDF (1.9 MB) | EPUB 90 Views 0 CrossRef citations Altmetric Article Transport properties of the square-well fluid from molecular dynamics simulation Iván M. Zerón, Marina Cueto-Mora & Felipe J. Blas Article: e230...
Josephson junction arrays lead quantum circuitry research, vital for quantum computing, simulation, and metrology. Here the authors show that increasing the number of links in an atomtronic Josephson junction necklace enhances the atomic circuit’s resilience to higher circulations, corresponding to higher...
Q.R. performed most of the biochemical and NMR experiments. L. Li performed the coarse-grained simulation. L. Liu assisted with purification of the IDR of HSF1. J.L. and C.S. helped with the NMR experiments. Y.S. provided the original plasmids of HSF1. Q.R., L. Li, X.Y., Z...