Physics Today Chemical Dynamics in Solution
نویسندگان
چکیده
منابع مشابه
The Effects of Different SDE Calculus on Dynamics of Nano-Aerosols Motion in Two Phase Flow Systems
Langevin equation for a nano-particle suspended in a laminar fluid flow was analytically studied. The Brownian motion generated from molecular bombardment was taken as a Wiener stochastic process and approximated by a Gaussian white noise. Euler-Maruyama method was used to solve the Langevin equation numerically. The accuracy of Brownian simulation was checked by performing a series of simulati...
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Despite the importance of molecular dynamics for biological activity, most approaches to protein structure determination, whether based on crystallographic or solution studies, propose three-dimensional atomic representations of a single configuration that take no account of conformational fluctuation. Non-averaged anisotropic NMR interactions, such as residual dipolar couplings, that become me...
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Correlation functions describing relaxation processes in proteins and other complex molecular systems are known to exhibit a nonexponential decay. The simulation study presented here shows that fractional Brownian dynamics is a good model for the internal dynamics of a lysozyme molecule in solution. We show that both the dynamic structure factor and the associated memory function fit well the c...
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We develop a theoretical framework for the study of inelastic resonant transport and current-driven dynamics in molecular nanodevices. Our approach combines a Born-Oppenheimer solution of the coordinate-, energy-, and voltage-dependent self-energy with a time-dependent scattering solution of the vibrational dynamics. The formalism is applied to two classic problems in current-triggered dynamics...
متن کاملParallel Solution of Some Large-Scale Eigenvalue Problems Arising in Chemistry and Physics
We consider the numerical solution on distributed-memory parallel arrays of vector processors of some large-scale eigenvalue problems which arise in chemistry and physics. Applications from a variety of areas are discussed, including molecular dynamics, quantum chemistry, optical physics, chemical reactions, and hydrodynamic stability.
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