Biomolecular force fields for use in molecular dynamics (MD) simulations of proteins, DNA,
or membranes are generally parametrized against ab initio quantum‐chemical and …

The quality of molecular dynamics (MD) simulations of proteins depends critically on the
biomolecular force field that is used. Such force fields are defined by force-field parameter …

1. Introduction 2582. Set-up of MD simulations 2602.1 Constant-pressure dynamics 2602.2
Grand-canonical dynamics 2612.3 Boundary conditions 2613. Force fields 2623.1 Proteins …

The quality of biomolecular dynamics simulations relies critically on the force field that is
used to describe the interactions between particles in the system. Force fields, which are …

In the context of molecular dynamics simulations of proteins, the term “force field” refers to
the combination of a mathematical formula and associated parameters that are used to …

Molecular mechanics force field parameters for macromolecules, such as proteins, are
traditionally fit to reproduce experimental properties of small molecules, and thus, they …

We introduce a novel procedure to parametrize biomolecular force fields. We perform finite-
temperature quantum mechanics/molecular mechanics (QM/MM) molecular dynamics …

Several molecular dynamics simulations were performed on three proteins—bovine apo‐
calbindin D9K, human interleukin‐4 R88Q mutant, and domain IIA of bacillus subtilis …

▪ Abstract Computer modeling has been developed and widely applied in studying
molecules of biological interest. The force field is the cornerstone of computer simulations …

We present the ff14ipq force field, implementing the previously published IPolQ charge set
for simulations of complete proteins. Minor modifications to the charge derivation scheme …