Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes

Salomon R. Billeter, Simon P. Webb, Tzvetelin Iordanov, Pratul K. Agarwal, Sharon Hammes-Schiffer

Research output: Contribution to journalArticlepeer-review

117 Scopus citations

Abstract

A hybrid approach for the real-time dynamical simulation of hydrogen transfer reactions in enzymes is presented. The capabilities of this approach are demonstrated by considering its application to hydride transfer in the enzyme LADH.

Original languageEnglish (US)
Pages (from-to)6925-6936
Number of pages12
JournalJournal of Chemical Physics
Volume114
Issue number15
DOIs
StatePublished - Apr 15 2001
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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