Free Energy Decomposition Analysis Based on the Fragment Molecular Orbital Method

Dmitri G. Fedorov, Taiji Nakamura

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

A decomposition of the free energy is developed in the many-body expansion framework of the fragment molecular orbital (FMO) method combined with umbrella sampling molecular dynamics (MD). In FMO/MD simulations, performed with density-functional tight-binding and periodic boundary conditions, all atoms are treated quantum mechanically. The free energy is computed and decomposed for a series of SN2 Menshutkin reactions in water. The barrier lowering by the solvent is attributed to the competition between the solvent polarization and the solute-solvent interactions including charge transfer.

Original languageEnglish
Pages (from-to)1596-1601
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume13
Issue number6
DOIs
Publication statusPublished - Feb 17 2022
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Physical and Theoretical Chemistry

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