Highlights•Biomolecular force fields (FFs) have progressed rapidly in the past five
years.•Fixed-charge FF accuracy has improved, but challenges remain for complex …

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 …

In this perspective, we review the theory and methodology of the derivation of force fields
(FFs), and their validity, for molecular simulations, from their inception in the second half of …

The accuracy of atomistic physics-based force fields for the simulation of biological
macromolecules has typically been benchmarked experimentally using biophysical data …

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 …

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

Highlights•Induced polarisation is an essential component of biomolecular interactions like
cation-pi, hydrogen bonding, and ionic interactions.•Advances in simulation algorithms and …

Molecular dynamics simulations are well established for the study of biomolecular systems.
Within these simulations, energy functions known as force fields are used to determine the …

In the previous paper, we reviewed the origins of energy based calculations, and the early
science of FF development. The initial efforts spanning the period from roughly the early …

In this chapter we review the basic features and the principles underlying molecular
mechanics force fields commonly used in molecular modeling of biological macromolecules …