Peter Coveney and Shunzhou Wan have published a paper “On the calculation of equilibrium thermodynamic properties from molecular dynamics” in the leading journal Physical Chemistry Chemical Physics. The paper appears on the cover of the issue along with the cover image and can be viewed here. The paper establishes the fundamental necessity for performing ensemble averages to compute macroscopic properties, in particular the free energy of binding of ligands to proteins. Such calculations can be done fast, accurately and reproducibly on petascale supercomputers, using replica computing patterns and may be used in drug discovery and personalised medicine.
