Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of probl

This monograph provides a general introduction to advanced computational methods for free energy calculations, from the systematic and rigorous point of view of

Free energy calculations represent the most accurate computational method available for predicting enzyme inhibitor binding affinities. Advances in computer pow

The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered ar

This collection of lectures and tutorial reviews focuses on the common computational approaches in use to unravel the static and dynamical behaviour of complex