A review of methods for the calculation of solution free energies and the modelling of systems in solution
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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.
Skyner , R E , McDonagh , J L , Groom , C R , van Mourik , T & Mitchell , J B O 2015 , ' A review of methods for the calculation of solution free energies and the modelling of systems in solution ' Physical Chemistry Chemical Physics , vol 17 , no. 9 , pp. 6174-6191 . DOI: 10.1039/C5CP00288E
Physical Chemistry Chemical Physics
Copyright The Authors 2015. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (http://creativecommons.org/licenses/by/3.0/).
JLMcD and JBOM are grateful to SULSA for funding; RES and JBOM thank the University of St Andrews, EPSRC (grant EP/L505079/1) and CCDC for funding.
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