Since its inception nearly a half century ago, CHARMM has been playing a central role in
computational biochemistry and biophysics. Commensurate with the developments in …

Introduction For rational drug design, it is crucial to understand the receptor-drug binding
processes and mechanisms. A new era for the use of computer simulations in predicting …

We introduce the Open Force Field (OpenFF) 2.0. 0 small molecule force field for drug-like
molecules, code-named Sage, which builds upon our previous iteration, Parsley. OpenFF …

Abstract Machine learning potentials are an important tool for molecular simulation, but their
development is held back by a shortage of high quality datasets to train them on. We …

Classical empirical force fields have dominated biomolecular simulation for over 50 years.
Although widely used in drug discovery, crystal structure prediction, and biomolecular …

The development of reliable and extensible molecular mechanics (MM) force fields—fast,
empirical models characterizing the potential energy surface of molecular systems—is …

Xeno-nucleic acids (XNAs) have gained significant interest as synthetic genetic polymers for
practical applications in biomedicine, but very little is known about their biophysical …

In drug discovery, the in silico prediction of binding affinity is one of the major means to
prioritize compounds for synthesis. Alchemical relative binding free energy (RBFE) …

A wide range of density functional methods and basis sets are available to derive the
electronic structure and properties of molecules. Quantum mechanical calculations are too …

Force fields are a key component of physics-based molecular modeling, describing the
energies and forces in a molecular system as a function of the positions of the atoms and …