Amber is the collective name for a suite of programs that allow users to carry out molecular
dynamics simulations, particularly on biomolecules. None of the individual programs carries …

Amber is the collective name for a suite of programs that allow users to carry out molecular
dynamics simulations, particularly on biomolecules. None of the individual programs carries …

Amber is the collective name for a suite of programs that allow users to carry out molecular
dynamics simulations, particularly on biomolecules. None of the individual programs carries …

Molecular dynamics (MD) allows the study of biological and chemical systems at the
atomistic level on timescales from femtoseconds to milliseconds. It complements experiment …

Motivation The generation of parameter files for molecular dynamics (MD) simulations of
small molecules that are suitable for force fields commonly applied to proteins and nucleic …

Over the past decades, molecular dynamics (MD) simulations of biomolecules have become
a mainstream biophysics technique. As the length and time scales amenable to the MD …

Molecular simulations see widespread and increasing use in computation and molecular
design, especially within the area of molecular simulations applied to biomolecular binding …

Advances in molecular dynamics (MD) software alongside enhanced computational power
and hardware have allowed for MD simulations to significantly expand our knowledge of …

This article introduces MMFF94, the initial published version of the Merck molecular force
field (MMFF). It describes the objectives set for MMFF, the form it takes, and the range of …

Molecular dynamics simulations provide a mechanistic description of molecules by relying
on empirical potentials. The quality and transferability of such potentials can be improved …