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

The statistical mechanics-based 3-dimensional reference interaction site model with the
Kovalenko-Hirata closure (3D-RISM-KH) molecular solvation theory has proven to be an …

Polysaccharides (carbohydrates) are key regulators of a large number of cell biological
processes. However, precise biochemical or genetic manipulation of these often complex …

Computational prediction of noncovalent binding free energies with methods based on
molecular mechanical force fields has become increasingly routine in drug discovery …

Understanding the function of intrinsically disordered proteins is intimately related to our
capacity to correctly sample their conformational dynamics. So far, a gap between …

Developing a sufficiently accurate classical force field representation of molecules is key to
realizing the full potential of molecular simulations as a route to gaining a fundamental …

In this study, we conduct a full thermodynamic analysis of polyethylene oxide/polyethylene
oligomeric blends, building on the methodology introduced by Petris et al.[J. Phys. Chem. B …

GLYCAM06 and CHARMM36 are successful force fields for modeling carbohydrates. To
correct recently identified deficiencies with both force fields, we adjusted intersolute …

A new classical nonpolarizable force field, KBFF20, for the simulation of peptides and
proteins is presented. The force field relies heavily on the use of Kirkwood–Buff theory to …

Recent molecular dynamics (MD) simulations of proteins have suggested that common force
fields overestimate the strength of amino acid interactions in aqueous solution. In an attempt …