2024
DOI: 10.1021/acs.jpclett.3c03540
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Binomial Uncertainty in Molecular Dynamics-Based Reactions Analysis

Sofya P. Tyukina,
Julia A. Velmiskina,
Artem O. Dmitrienko
et al.

Abstract: Molecular Dynamics-based reaction analysis is an indispensable tool for studying processes defying the transition-state theory (TST), where the product ratios do not follow energies of transition states. The main class of such processes is ambimodal reactions, which have a post-transition-state bifurcation, so that several products form via a single transition state. Multiple runs of molecular dynamics allow one to sample the space of possibilities and ultimately predict the product ratio without relying on TS… Show more

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