Implementation of an Adaptive Umbrella Sampling Method for the Calculation of Multidimensional Potential of Mean Force of Chemical Reactions in Solution

Ramkumar Rajamani, Kevin J. Naidoo, Jiali Gao

Research output: Contribution to journalArticlepeer-review

49 Scopus citations

Abstract

The implementation of an adaptive umbrella sampling method for the calculation of multidimensional potential of mean force of chemical reactions in solution was described. The effect of aqueous solution on the free energy surface for the proton transfer reaction of [H3N-H-NH 3]+ was investigated. A combined quantum mechanical and molecular mechanical AM1/TIP3P potential was used for the investigation.

Original languageEnglish (US)
Pages (from-to)1775-1781
Number of pages7
JournalJournal of Computational Chemistry
Volume24
Issue number14
DOIs
StatePublished - Nov 15 2003

Keywords

  • Adaptive umbrella sampling
  • Combined QM/MM
  • Free energy surfaces
  • Proton transfer

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