Automated Microsolvation for Minimum Energy Path Construction in Solution.

ABSTRACT: Describing chemical reactions in solution on a molecular level is a challenging task due to the high mobility of weakly interacting solvent molecules which requires configurational sampling. For instance, polar and protic solvents can interact strongly with solutes and may interfere in reactions. To define and identify representative arrangements of solvent molecules modulating a transition state is a nontrivial task. Here, we propose to monitor their active participation in the decaying normal mode at a transition state, which defines active solvent molecules. Moreover, it is desirable to prepare a low-dimensional microsolvation model in a well-defined, fully automated, high-throughput, and easy-to-deploy fashion, which we propose to derive in a stepwise protocol. First, transition state

SUBMITTER: Turtscher PL 

PROVIDER: S-EPMC12160001 | biostudies-literature | 2025 Jun

REPOSITORIES: biostudies-literature