Accelerated Entropic Path Sampling with a Bidirectional Generative Adversarial Network

Shin, W; Ran, XC; Yang, ZJ

Yang, ZJ (通讯作者),Vanderbilt Univ, Vanderbilt Inst Chem Biol, Ctr Struct Biol, Dept Chem, Nashville, TN 37235 USA.;Yang, ZJ (通讯作者),Vanderbilt Univ, Dept Chem & Biomol Engn, Nashville, TN 37235 USA.;Yang, ZJ (通讯作者),Vanderbilt Univ, Data Sci Inst, Nashville, TN 37235 USA.

JOURNAL OF PHYSICAL CHEMISTRY B, 2023; 127 (19): 4254

Abstract

The role of entropy in mediating the dynamic outcomes of chemical reactions remains largely unknown. To evaluate the change of entropy along post-tran......

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