Force fields for drug-like small molecules play an essential role in molecular dynamics
simulations and binding free energy calculations. In particular, the accurate generation of …

Fast and accurate molecular force field (FF) parameterization is still an unsolved problem.
Accurate FF are not generally available for all molecules, like novel druglike molecules …

Motivation Partial atomic charges are usually used to calculate the electrostatic component
of energy in many molecular modeling applications, such as molecular docking, molecular …

Here, we have constructed neural network-based models that predict atomic partial charges
with high accuracy at low computational cost. The models were trained using high-quality …

Molecular interaction fields (MIFs), describing molecules in terms of their ability to interact
with any chemical entity, are one of the most established and versatile concepts in drug …

Parametrization of small organic molecules for classical molecular dynamics simulations is
not trivial. The vastness of the chemical space makes approaches using building blocks …

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 …

Molecular mechanics force fields, which are commonly used in biomolecular modeling and
computer-aided drug design, typically treat nonbonded interactions using a limited library of …

The electrostatic features of highly charged biomolecules are crucial and challenging tasks
in computational biophysics. The electrostatic calculations by traditional implicit solvent …

Background: Force fields are used in a wide variety of contexts for classical molecular
simulation, including studies on protein-ligand binding, membrane permeation, and …