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- Nair, Nisanth N., et al. Show all 4 Authors
- The Journal of physical chemistry 2018 v.122 no.15 pp. 4299-4308
- acylation; aztreonam; beta-lactamase; density functional theory; drugs; enzymatic reactions; hydrolysis; molecular dynamics; prediction; quantum mechanics; reaction mechanisms; sampling
- ... Enhanced sampling of large number of collective variables (CVs) is inevitable in molecular dynamics (MD) simulations of complex chemical processes such as enzymatic reactions. Because of the computational overhead of hybrid quantum mechanical/molecular mechanical (QM/MM)-based MD simulations, especially together with density functional theory, predictions of reaction mechanism, and estimation of f ...