Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …

Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …

The weighted ensemble (WE) strategy has been demonstrated to be highly efficient in
generating pathways and rate constants for rare events such as protein folding and protein …

The previously developed particle mesh Ewald method is reformulated in terms of efficient B‐
spline interpolation of the structure factors. This reformulation allows a natural extension of …

We present here the parmbsc0 force field, a refinement of the AMBER parm99 force field,
where emphasis has been made on the correct representation of the α/γ concerted rotation …

The charges and Lennard-Jones parameters of the TIP3P water potential have been
modified to improve its performance under the common condition for molecular dynamics …

Empirical force field‐based studies of biological macromolecules are becoming a common
tool for investigating their structure–activity relationships at an atomic level of detail. Such …

While the rechargeable aqueous zinc-ion batteries (AZIBs) have been recognized as one of
the most viable batteries for scale-up application, the instability on Zn anode–electrolyte …

Predicting protein–ligand binding affinities and the associated thermodynamics of
biomolecular recognition is a primary objective of structure-based drug design. Alchemical …

Generalized Born (GB) models provide an attractive way to include some thermodynamic
aspects of aqueous solvation into simulations that do not explicitly model the solvent …