Coarse-Grained Models for Constant pH Simulations of Carboxylic Acids

NN Islam and A Sharma and G Gyawali and R Kumar and SW Rick, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 4623-4631 (2019).

DOI: 10.1021/acs.jctc.9b00159

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.

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