Ligand/protein binding (LPB) is a major topic in medicine, chemistry and biology. Since the
advent of computers, many scientists have put efforts in develo** theoretical models that …

Molecular dynamics (MD) and related methods are close to becoming routine computational
tools for drug discovery. Their main advantage is in explicitly treating structural flexibility and …

Calculating the standard binding free energies of protein–protein and protein–ligand
complexes from atomistic molecular dynamics simulations in explicit solvent is a problem of …

Virtual high throughput screening (vHTS) in drug discovery is a powerful approach to identify
hits: when applied successfully, it can be much faster and cheaper than experimental high …

We present an extension of the alchemical transfer method (ATM) for the estimation of
relative binding free energies of molecular complexes applicable to conventional, as well as …

Alchemical free energy calculations are an increasingly important modern simulation
technique to calculate free energy changes on binding or solvation. Contemporary …

Osimertinib is a third-generation inhibitor approved for the treatment of non-small cell lung
cancer. It overcomes resistance to first-generation inhibitors by incorporating an acrylamide …

Drug screening is an important part of the drug development pipeline for the pharmaceutical
industry. Traditional, lab-based methods are increasingly being augmented with …

Water often plays a key role in protein structure, molecular recognition, and mediating
protein–ligand interactions. Thus, free energy calculations must adequately sample water …

Cytochrome P450 enzymes (P450s) are important in drug metabolism and have been linked
to adverse drug reactions. P450s display broad substrate reactivity, and prediction of …