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 …

The development of accurate protein force fields has been the cornerstone of molecular
simulations for the past 50 years. During this period, many lessons have been learned …

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

We present software infrastructure for the design and testing of new quantum
mechanical/molecular mechanical and machine-learning potential (QM/MM− ΔMLP) force …

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 …

Develo** accurate classical force field representations of molecules is key to realizing the
full potential of molecular simulations, both as a powerful route to gaining fundamental …

Biomolecular simulations have become an essential tool in contemporary drug discovery,
and molecular mechanics force fields (FFs) constitute its cornerstone. Develo** a high …

The Lennard–Jones potential is the most widely-used function for the description of non-
bonded interactions in transferable force fields for the condensed phase. This is not because …

The accuracy of predicting thermophysical properties through molecular dynamics
simulations is constrained by the precision of the models used to describe molecular …

The scale of the parameter optimisation problem in traditional molecular mechanics force
field construction means that design of a new force field is a long process, and sub-optimal …