Semi-grand canonical molecular dynamics simulation of bovine pancreatic trypsin inhibitor

Gillian C. Lynch, B. Montgomery Pettitt

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

In the quest to understand both the structural and thermodynamic facets of biomolecular-solvent systems semigrand canonical ensemble molecular dynamics simulations of a protein in solution are performed. In these simulations only the water molecules in the system are allowed to fluctuate; the final number of water molecules is determined by the chemical potential. An unbiased sampling technique is used for the insertion/deletion procedure of the water molecules thereby providing a benchmark grand ensemble simulation of the hydration structure of proteins. Three different chemical potential simulations were carried out offering a direct route to thermodynamic information from a molecular dynamics simulation. (C) 2000 Elsevier Science B.V.

Original languageEnglish (US)
Pages (from-to)405-413
Number of pages9
JournalChemical Physics
Volume258
Issue number2-3
DOIs
StatePublished - Aug 15 2000

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ASJC Scopus subject areas

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

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