Thiols can engage favorably with aromatic rings in S–H/π interactions, within abiological systems and within proteins. However, the underlying bases for S–H/π interactions are not well understood. The
Software for accurate prediction of protein-ligand binding affinity can be a key enabling tool for small molecule drug discovery. Free energy perturbation (FEP) is a computational technique that can b
Clathrate hydrates are crystalline compounds consisting of hydrogen-bonded water molecules configured into cages enclosing guest molecules that are typically non-polar. Studies...
