Short-range combined water model

被引：0

作者：

Grigoriev, F. V. ^{[1
,2
]}

Sulimov, V. B. ^{[1
,2
]}

机构：

[1] Dimonta Ltd, Nagornaya St 15,Bldg 8, Moscow 117186, Russia

[2] Moscow MV Lomonosov State Univ, Res Comp Ctr, Leninskie Gory 1,Bldg 4, Moscow 119992, Russia

来源：

JOURNAL OF MOLECULAR GRAPHICS & MODELLING | 2019年 / 88卷

基金：

俄罗斯科学基金会;

关键词：

Combined water models; Implicit water models; Hydration free energy; Hydrophobic free energy; Monte Carlo simulation; SOLVATION MODELS; FREE-ENERGY; SOLVENT; SIMULATIONS;

D O I：

10.1016/j.jmgm.2019.01.014

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

The short-range combined water model (SRCW model) for the calculation of the hydration free energy of the non-polar solutes is presented. A mixed explicit/implicit representation of the solvent is used in the model. A thermodynamic basis for the boundary potential between explicit and implicit parts of the simulation area is derived. A simple functional form for the boundary potential minimizing the water density fluctuations in the explicit part is found. Hydration free energies of the model solutes are calculated in the frame of the developed model. Obtained values are in the good agreement with results of the Monte Carlo simulation using the periodic boundary conditions. (C) 2019 Elsevier Inc. All rights reserved.

引用

页码：160 / 167

页数：8

共 50 条

[1] On a combined short-range and long-range interacting earthquake model
Elgazzar, HS
Ahmed, E
INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 2000, 11 (05): : 913 - 919
[2] A MODEL REPRESENTATION OF THE STRUCTURE OF THE SHORT-RANGE ATOMIC ORDER IN WATER
OLEVSKII, SS
TOLSTIKHINA, AL
AVILOV, AS
JOURNAL OF STRUCTURAL CHEMISTRY, 1984, 25 (02) : 236 - 236
[3] SHORT-RANGE FORECASTING OF WATER DEMANDS
SHIMRON, Z
SHAMIR, U
ISRAEL JOURNAL OF TECHNOLOGY, 1973, 11 (06): : 423 - 430
[4] SHORT-RANGE PROPAGATION OF SOUND IN SHALLOW WATER
WEINSTEIN, MS
JOURNAL OF THE ACOUSTICAL SOCIETY OF AMERICA, 1957, 29 (01): : 185 - 185
[5] Combined Search for Lorentz Violation in Short-Range Gravity
Shao, Cheng-Gang
Tan, Yu-Jie
Tan, Wen-Hai
Yang, Shan-Qing
Luo, Jun
Tobar, Michael Edmund
Bailey, Quentin G.
Long, J. C.
Weisman, E.
Xu, Rui
Kostelecky, V. Alan
PHYSICAL REVIEW LETTERS, 2016, 117 (07)
[6] Distributed source model for short-range MIMO
Jiang, JS
Ingram, MA
2003 IEEE 58TH VEHICULAR TECHNOLOGY CONFERENCE, VOLS1-5, PROCEEDINGS, 2003, : 357 - 362
[7] A model for short-range interactions in fibre suspensions
Djalili-Mogaddam, M
Toll, S
JOURNAL OF NON-NEWTONIAN FLUID MECHANICS, 2005, 132 (1-3) : 73 - 83
[8] A POSITIVE SHORT-RANGE TENSOR MODEL FOR THE DEUTERON
KERMODE, MW
COOPER, SG
KLARSFELD, S
PHYSICS LETTERS B, 1986, 174 (04) : 357 - 360
[9] Theory of the short-range correlation hole model
Henderson, TM
Bartlett, RJ
MOLECULAR PHYSICS, 2005, 103 (15-16) : 2093 - 2103
[10] Inertial effects in the short-range Toy Model
Dean, DS
Drummond, IT
Horgan, RR
Santos, CAD
EUROPHYSICS LETTERS, 1998, 42 (03): : 241 - 246

← 1 2 3 4 5 →