Accurate in silico prediction of protein–ligand binding affinities has been a primary objective
of structure-based drug design for decades due to the putative value it would bring to the …

Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure
predictions for molecular systems of medium and large size. Jaguar focuses on …

The General AMBER Force Field (GAFF) has been broadly used by researchers all over the
world to perform in silico simulations and modelings on diverse scientific topics, especially in …

Building upon the OPLS3 force field we report on an enhanced model, OPLS3e, that further
extends its coverage of medicinally relevant chemical space by addressing limitations in …

In structure-based drug design, scoring functions are often employed to evaluate protein–
ligand interactions. A variety of scoring functions have been developed so far, and thus …

The ability of atomic interaction parameters generated using the Automated Topology
Builder and Repository version 3.0 (ATB3. 0) to predict experimental hydration free …

The parametrization and validation of the OPLS3 force field for small molecules and proteins
are reported. Enhancements with respect to the previous version (OPLS2. 1) include the …

The quality of the 1.14* CM1A and 1.20* CM5 charge models was evaluated for calculations
of free energies of hydration. For a set of 426 neutral molecules, 1.14* CM1A and 1.20* CM5 …

Designing tight-binding ligands is a primary objective of small-molecule drug discovery.
Over the past few decades, free-energy calculations have benefited from improved force …

Predicting protein–ligand binding affinities and the associated thermodynamics of
biomolecular recognition is a primary objective of structure-based drug design. Alchemical …