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

doi:10.1039/C5CP00288E

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

R. E. Skyner,†^a J. L. McDonagh,†^a C. R. Groom,^b T. van Mourik^a and J. B. O. Mitchell*^a

* Corresponding authors

^a School of Chemistry, University of St Andrews, Purdie Building, North Haugh, St Andrews, Fife, UK
E-mail: jbom@st-andrews.ac.uk

^b Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, UK

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.

Article information

https://doi.org/10.1039/C5CP00288E

Article type

Perspective

Submitted

16 Jan 2015

Accepted

23 Jan 2015

First published

23 Jan 2015

This article is Open Access

Download Citation

Phys. Chem. Chem. Phys., 2015,17, 6174-6191

Permissions

Request permissions

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 and J. B. O. Mitchell, Phys. Chem. Chem. Phys., 2015, 17, 6174 DOI: 10.1039/C5CP00288E

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

Physical Chemistry Chemical Physics

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

Abstract

Article information

Download Citation

Author version available

Permissions

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

Social activity

Search articles by author

Spotlight

Advertisements