Free energy calculations of pharmaceutically important properties

P.M. King, C.A. Reynolds, J.W. Essex, G.A. Worth, W.G. Richards

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)


When determining the biochemical function of a proposed new drug it is useful to be able to calculate a number of properties which regulate its behaviour. By using the Free Energy Perturbation method incorporated into molecular dynamics, both on its own and in conjunction with quantum mechanical calculations, we have calculated redox potentials, pKa s, tautomer ratios and partition coefficients on model systems.

This paper reviews the techniques currently being used to perform such calculations and presents the results for a number of different systems. The accuracy with which the properties are determined is most encouraging and suggests that useful calculations on realistic systems are now possible, and will play a major role in drug-design in the future.
Original languageEnglish
Pages (from-to)265-275
Number of pages11
JournalMolecular Simulation
Issue number5
Publication statusPublished - 1990
Externally publishedYes


  • Free energy perturbation
  • partition coefficient
  • pKa
  • redox potential,
  • tautomer ratio


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