Best Practices in Constant pH MD Simulations: Accuracy and Sampling
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DOI: 10.1021/acs.jctc.2c00517
Abstract: Various approaches have been proposed to include the effect of pH in molecular dynamics (MD) simulations. Among these, the λ-dynamics approach proposed by Brooks and co-workers [Kong, X.; Brooks III, C. L. J. Chem. Phys.1996,… read more here.
Keywords: force field; time scales; accuracy sampling; constant simulations ... See more keywords