MTS-MD of Biomolecules Steered with 3D-RISM-KH Mean Solvation Forces Accelerated with Generalized Solvation Force Extrapolation
نویسندگان
چکیده
منابع مشابه
3D Molecular Theory of Solvation Coupled with MD for Nanomedical Sciences
We coupled statistical-mechanical, molecular theory of solvation (a.k.a. 3D-RISM-KH) contracting solvent degrees of freedom with MD simulation in the Amber package. This included a number of accelerating schemes with cutoffs and iterative guess for the correlation functions, and extrapolating solvent-induced forces and applying them in large multi-time steps (up to 20 fs) to enable simulation o...
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Statistical–mechanical, 3D-RISM-KH molecular theory of solvation (3D reference interaction site model with the Kovalenko–Hirata closure) is promising as an essential part of multiscale methodology for chemical and biomolecular nanosystems in solution. 3DRISM-KH explains the molecular mechanisms of self-assembly and conformational stability of synthetic organic rosette nanotubes (RNTs), aggregat...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2015
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct5010438