As the application of computational methods in drug discovery pipelines becomes more
widespread it is increasingly important to understand how reproducible their results are and …

Free energy drives a wide range of molecular processes such as solvation, binding,
chemical reactions and conformational change. Given the central importance of binding, a …

Computational capabilities are rapidly increasing, primarily because of the availability of
GPU-based architectures. This creates unprecedented simulative possibilities for the …

By incorporating full flexibility and enabling the quantification of crucial parameters such as
binding free energies and residence times, methods for investigating protein-ligand binding …

Approaches for computing small molecule binding free energies based on molecular
simulations are now regularly being employed by academic and industry practitioners to …

Accurate evaluation of protein–ligand binding free energies in silico is of paramount
importance for understanding the mechanisms of biological regulation and providing a …

Host–guest interactions are important to the design of pharmaceuticals and, more broadly, to
soft materials as they can enable targeted, strong, and specific interactions between …

The absolute binding free energies and binding enthalpies of twelve host–guest systems in
the SAMPL5 blind challenge were computed using our attach-pull-release (APR) approach …

1Department of Biochemistry and Biophysics, University of Pennsylvania, Philadelphia, PA,
USA, 2Department of Biochemistry and Biophysics, Washington University in St. Louis, St …

Binding free energy calculations that make use of alchemical pathways are becoming
increasingly feasible thanks to advances in hardware and algorithms. Although relative …