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

共 50 条

[11] Extending the power of quantum chemistry to large systems with the fragment molecular orbital method
Fedorov, Dmitri G.
Kitaura, Kazuo
JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (30): : 6904 - 6914
[12] ELECTRON DEFORMATION DENSITY AND MOLECULAR ELECTROSTATIC POTENTIAL OF FERROCENE
SCHAAD, O
ROCH, M
CHERMETTE, H
WEBER, J
JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1987, 84 (06) : 829 - 834
[13] Topology of molecular electron density and electrostatic potential with DAMQT
Lopez, Rafael
Fernandez Rico, Jaime
Ramirez, Guillermo
Ema, Ignacio
Zorrilla, David
Kumar, Anmol
Yeole, Sachin D.
Gadre, Shridhar R.
COMPUTER PHYSICS COMMUNICATIONS, 2017, 214 : 207 - 215
[14] Long-range corrected fragment molecular orbital density functional tight-binding method for excited states in large molecular systems
Einsele, Richard
Hoche, Joscha
Mitric, Roland
JOURNAL OF CHEMICAL PHYSICS, 2023, 158 (04):
[15] The three-body fragment molecular orbital method for accurate calculations of large systems
Fedorov, Dmitri G.
Kitaura, Kazuo
CHEMICAL PHYSICS LETTERS, 2006, 433 (1-3) : 182 - 187
[16] The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems
Sattasathuchana, Tosaporn
Xu, Peng
Bertoni, Colleen
Kim, Yu Lim
Leang, Sarom S.
Pham, Buu Q.
Gordon, Mark S.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2024, 20 (06) : 2445 - 2461
[17] Fragment molecular orbital method: an approximate computational method for large molecules
Kitaura, K
Ikeo, E
Asada, T
Nakano, T
Uebayasi, M
CHEMICAL PHYSICS LETTERS, 1999, 313 (3-4) : 701 - 706
[18] Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems
Nakata, Hiroya
Fedorov, Dmitri G.
Yokojima, Satoshi
Kitaura, Kazuo
Sakurai, Minoru
Nakamura, Shinichiro
JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (14):
[19] Excited states in large molecular systems by the combined quantum Monte Carlo/effective fragment molecular orbital method
Zahariev, Federico
Findlater, Alexander
Gordon, Mark
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015, 249
[20] Analytic Second Derivatives for the Efficient Electrostatic Embedding in the Fragment Molecular Orbital Method
Nakata, Hiroya
Fedorov, Dmitri G.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2018, 39 (25) : 2039 - 2050

← 1 2 3 4 5 →