Document Type
Article
Publication Date
8-13-2019
Abstract
© 2019 American Chemical Society. 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.
Publication Source (Journal or Book title)
Journal of Chemical Theory and Computation
First Page
4623
Last Page
4631
Recommended Citation
Islam, N., Sharma, A., Gyawali, G., Kumar, R., & Rick, S. (2019). Coarse-Grained Models for Constant pH Simulations of Carboxylic Acids. Journal of Chemical Theory and Computation, 15 (8), 4623-4631. https://doi.org/10.1021/acs.jctc.9b00159