Molecular Electrostatic Potential and Electron Density of Large Systems in Solution Computed with the Fragment Molecular Orbital Method

被引：17

作者：

Fedorov, Dmitri G. ^{[1
]}

Brekhov, Anton ^{[2
]}

Mironov, Vladimir ^{[2
]}

Alexeev, Yuri ^{[3
,4
]}

机构：

[1] Natl Inst Adv Ind Sci & Technol, Res Ctr Computat Design Adv Funct Mat CDFMat, Cent 2,Umezono 1-1-1, Tsukuba, Ibaraki 3058568, Japan

[2] Lomonosov Moscow State Univ, Dept Chem, Moscow 119991, Russia

[3] Argonne Natl Lab, Argonne Leadership Comp Facil, Argonne, IL 60439 USA

[4] Argonne Natl Lab, Computat Sci Div, Argonne, IL 60439 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2019年 / 123卷 / 29期

基金：

俄罗斯基础研究基金会;

关键词：

ENERGY DECOMPOSITION ANALYSIS; POISSON-BOLTZMANN EQUATION; SOLVENT INTERACTIONS; CHEMISTRY; BINDING; HF; ACCURATE;

D O I：

10.1021/acs.jpca.9b04936

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A solvent screening model for the molecular electrostatic potential is developed for the fragment molecular orbital method combined with the polarizable continuum model at the Hartree-Fock and density functional theory levels. The accuracy of the generated potentials is established in comparison to calculations without fragmentation. Solvent effects upon the molecular electrostatic potential and electron density of solute are discussed. The method is applied to two proteins: chignolin (PDB: 1UAO) and ovine prostaglandin H(2) synthase-1 (1EQG).

引用

页码：6281 / 6290

页数：10

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