Coarse-Grained Models for Constant pH Simulations of Carboxylic Acids

被引：9

作者：

Islam, Naeyma N. ^{[1
]}

Sharma, Arjun ^{[1
]}

Gyawali, Gaurav ^{[1
]}

Kumar, Revati ^{[2
]}

Rick, Steven W. ^{[1
]}

机构：

[1] Univ New Orleans, Dept Chem, New Orleans, LA 70148 USA

[2] Louisiana State Univ, Dept Chem, Baton Rouge, LA 70808 USA

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2019年 / 15卷 / 08期

关键词：

MOLECULAR-DYNAMICS; POLY(METHACRYLIC ACID); EXPLICIT SOLVENT; SENSITIVE LIPOSOMES; CONDENSED PHASES; AQUEOUS-SOLUTION; WATER MODEL; CONFORMATION; HYDRATION; IONIZATION;

D O I：

10.1021/acs.jctc.9b00159

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 model for carboxylic acids, in both the protonated and deprotonated states, is developed in which hydrogen interaction sites are not used and all interactions are short-ranged. A method for constant pH simulations, which exploits these features of the model, is developed. The constant pH method samples protonation states by making discrete Monte Carlo steps and is able to efficiently move between states in two steps. The method is applied to the polymer poly(methacrylic acid), a pH-responsive polymer that undergoes structural changes as a function of pH. The model is able to reproduce the structural changes induced g by pH.

引用

页码：4623 / 4631

页数：9

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