Quantum dynamics in continuum for proton transport II: Variational solvent-solute interface.

International Journal for Numerical Methods in Biomedical Engineering
Duan ChenGuo-Wei Wei

Abstract

Proton transport plays an important role in biological energy transduction and sensory systems. Therefore, it has attracted much attention in biological science and biomedical engineering in the past few decades. The present work proposes a multiscale/multiphysics model for the understanding of the molecular mechanism of proton transport in transmembrane proteins involving continuum, atomic, and quantum descriptions, assisted with the evolution, formation, and visualization of membrane channel surfaces. We describe proton dynamics quantum mechanically via a new density functional theory based on the Boltzmann statistics, while implicitly model numerous solvent molecules as a dielectric continuum to reduce the number of degrees of freedom. The density of all other ions in the solvent is assumed to obey the Boltzmann distribution in a dynamic manner. The impact of protein molecular structure and its charge polarization on the proton transport is considered explicitly at the atomic scale. A variational solute-solvent interface is designed to separate the explicit molecule and implicit solvent regions. We formulate a total free-energy functional to put proton kinetic and potential energies, the free energy of all other ions, and th...Continue Reading

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Citations

Apr 10, 2012·The Journal of Chemical Physics·Duan Chen, Guo-Wei Wei
Dec 11, 2013·The Journal of Chemical Physics·Kelin XiaGuo-Wei Wei
Dec 26, 2015·Journal of Computational Physics·Bao Wang, Guo-Wei Wei
Dec 6, 2012·International Journal for Numerical Methods in Biomedical Engineering·Xin FengGuo-Wei Wei
Jun 7, 2014·International Journal for Numerical Methods in Biomedical Engineering·Kelin Xia, Guo-Wei Wei
Oct 10, 2015·The Journal of Chemical Physics·Bao Wang, G W Wei
Nov 11, 2014·Journal of Theoretical & Computational Chemistry·Guo-Wei Wei
Apr 4, 2013·Communications in Computational Physics·Duan Chen, Guo-Wei Wei
Jan 5, 2017·Journal of Computational Chemistry·Beibei LiuGuo-Wei Wei
Jan 30, 2019·International Journal for Numerical Methods in Biomedical Engineering·Duc Duy Nguyen, Guo-Wei Wei
Jun 3, 2015·Journal of Computational Chemistry·Kelin Xia, Guo-Wei Wei
Feb 19, 2020·Physical Chemistry Chemical Physics : PCCP·Duc Duy NguyenGuo-Wei Wei
Jan 1, 2012·International Journal for Numerical Methods in Biomedical Engineering·T Franz, B D Reddy
Nov 23, 2012·SIAM Review·Guo-Wei WeiKelin Xia

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