Work

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

Year: 2015

Type: review

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.

Source: Physical Chemistry Chemical Physics

DOI: 10.1039/c5cp00288e

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

Institutions: University of St Andrews, Cambridge Crystallographic Data Centre

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $2,039

Funders: University of St Andrews, Engineering and Physical Sciences Research Council