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

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

Given the piecewise approach to modeling intermolecular interactions for force fields, they
can be difficult to parametrize since they are fit to data like total energies that only indirectly …

In this perspective, we discuss where and how accounting for electronic many-body
polarization affects the accuracy of classical molecular dynamics simulations of …

Molecular dynamics (MD) simulations have been widely applied to computer-aided drug
design (CADD). While MD has been used in a variety of applications such as free energy …

Molecular simulations of water using classical, molecular mechanic potential energy
functions have enjoyed a 50‐year history of development, and much has been learned …

Computational quantum chemistry can be more than just numerical experiments when
methods are specifically adapted to investigate chemical concepts. One important example …

In this work, we have developed an anisotropic polarizable model for the AMOEBA force
field that is derived from electrostatic fitting on a gas phase water molecule as the primary …

Drude oscillator potentials are a popular and computationally efficient class of polarizable
models that represent each polarizable atom as a positively charged Drude core …

Gas-phase electric properties of molecules can be computed routinely using wave function
methods or density functional theory (DFT). However, these methods remain …