Realistic modeling of biomolecular systems requires an accurate treatment of electrostatics,
including electronic polarization. Due to recent advances in physical models, simulation …

In the field of noncovalent interactions a new paradigm has recently become popular. It
stems from the analysis of molecular electrostatic potentials and introduces a label, which …

This paper introduces a new model to learn graph neural networks equivariant to rotations,
translations, reflections and permutations called E (n)-Equivariant Graph Neural Networks …

Simplified classical water models are currently an indispensable component in practical
atomistic simulations. Yet, despite several decades of intense research, these models are …

In molecular dynamics or Monte Carlo simulations, the interactions between the particles
(atoms) in the system are described by a so-called force field. The empirical functional form …

Modern simulation and modeling approaches to investigation of biomolecular structure and
function rely heavily on a variety of methods—water models—to approximate the influence …

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

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 …

Modern molecular mechanics force fields are widely used for modeling the dynamics and
interactions of small organic molecules using libraries of transferable force field parameters …

Accurate representation of the molecular electrostatic potential, which is often expanded in
distributed multipole moments, is crucial for an efficient evaluation of intermolecular …