Coarse-Grained Models for Constant pH Simulations of Carboxylic Acids | Zendy

Naeyma N. Islam | Zendy; Arjun Sharma | Zendy; Gaurav Gyawali | Zendy; Revati Kumar | Zendy; Steven W. Rick | Zendy

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Coarse-Grained Models for Constant pH Simulations of Carboxylic Acids

Author(s) -

Naeyma N. Islam,

Arjun Sharma,

Gaurav Gyawali,

Revati Kumar,

Steven W. Rick

Publication year - 2019

Publication title -

journal of chemical theory and computation

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.001

H-Index - 185

eISSN - 1549-9626

pISSN - 1549-9618

DOI - 10.1021/acs.jctc.9b00159

Subject(s) - protonation , deprotonation , constant (computer programming) , methacrylic acid , polymer , monte carlo method , carboxylic acid , hydrogen bond , chemical physics , chemistry , function (biology) , computational chemistry , molecule , statistical physics , polymer chemistry , computer science , physics , organic chemistry , ion , mathematics , statistics , monomer , biology , programming language , evolutionary biology

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 by pH.

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