A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6

  • C. Oostenbrink
  • , Alessandra Villa
  • , A.E. Mark
  • , W.F. van Gunsteren*
  • *Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

3362 Citations (Scopus)
Original languageEnglish
Pages (from-to)1656-1676
Number of pages21
JournalJournal of Computational Chemistry
Volume25
Issue number13
DOIs
Publication statusPublished - 2004

Keywords

  • GROMOS force field
  • force-field parameterization
  • free-energy calculation
  • solvation
  • hydration
  • MOLECULAR-DYNAMICS SIMULATIONS
  • FREE-ENERGY CALCULATIONS
  • HUMAN ALPHA-LACTALBUMIN
  • SIDE-CHAIN ANALOGS
  • COMPUTER-SIMULATION
  • NUCLEIC-ACIDS
  • N-ALKANES
  • THERMODYNAMIC PROPERTIES
  • CONFORMATIONAL DYNAMICS
  • WATER MIXTURES

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