Studying the affinity and kinetics of molecular association with molecular-dynamics simulation

Yingkai Zhang, J. Andrew McCammon

Research output: Contribution to journalArticle

Abstract

An approach to studying the affinity and kinetics of molecular association with molecular-dynamics simulation is presented. The theoretical derivation is based on the survival function of the associated complex, and it emphasizes the nearest-neighbor distribution function. The simulation of methane association in a box of water demonstrated the applicability of the brute-force approach for studying the fast binding-unbinding processes.

Original languageEnglish (US)
Pages (from-to)1821-1827
Number of pages7
JournalJournal of Chemical Physics
Volume118
Issue number4
DOIs
StatePublished - Jan 22 2003

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Studying the affinity and kinetics of molecular association with molecular-dynamics simulation'. Together they form a unique fingerprint.

Cite this