A review of methods for the calculation of solution free energies and the modelling of systems in solution

R. E. Skyner, J. L. McDonagh, C. R. Groom, T. van Mourik, J. B. O. Mitchell

Research output: Contribution to journalArticlepeer-review

225 Citations (Scopus)
7 Downloads (Pure)

Abstract

Over the past decade, pharmaceutical companies have seen a decline in the number of drug candidates successfully passing through clinical trials, though billions are still spent on drug development. Poor aqueous solubility leads to low bio-availability, reducing pharmaceutical effectiveness. The human cost of inefficient drug candidate testing is of great medical concern, with fewer drugs making it to the production line, slowing the development of new treatments. In biochemistry and biophysics, water mediated reactions and interactions within active sites and protein pockets are an active area of research, in which methods for modelling solvated systems are continually pushed to their limits. Here, we discuss a multitude of methods aimed towards solvent modelling and solubility prediction, aiming to inform the reader of the options available, and outlining the various advantages and disadvantages of each approach.
Original languageEnglish
Pages (from-to)6174-6191
JournalPhysical Chemistry Chemical Physics
Volume17
Issue number9
Early online date23 Jan 2015
DOIs
Publication statusPublished - 17 Mar 2015

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