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dc.contributor.authorSkyner, R. E.
dc.contributor.authorMcDonagh, J. L.
dc.contributor.authorGroom, C. R.
dc.contributor.authorvan Mourik, T.
dc.contributor.authorMitchell, J. B. O.
dc.identifier.citationSkyner , 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 .
dc.identifier.otherBibtex: urn:a999c144530516947090f866ea0c5e0f
dc.identifier.otherORCID: /0000-0002-0379-6097/work/34033387
dc.identifier.otherORCID: /0000-0001-7683-3293/work/57088489
dc.descriptionJLMcD 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.en
dc.description.abstractOver 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.
dc.relation.ispartofPhysical Chemistry Chemical Physicsen
dc.subjectQD Chemistryen
dc.titleA review of methods for the calculation of solution free energies and the modelling of systems in solutionen
dc.typeJournal articleen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.contributor.institutionUniversity of St Andrews. Biomedical Sciences Research Complexen
dc.description.statusPeer revieweden

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