Introduction: The molecular mechanics energies combined with the Poisson–Boltzmann or
generalized Born and surface area continuum solvation (MM/PBSA and MM/GBSA) methods …

A key component of computational biology is to compare the results of computer modelling
with experimental measurements. Despite substantial progress in the models and …

Liquid-liquid phase separation (LLPS) can drive a multitude of cellular processes by
compartmentalizing biological cells via the formation of dense liquid biomolecular …

Entropy effects play an important role in drug–target interactions, but the entropic
contribution to ligand-binding affinity is often neglected by end-point binding free energy …

Filamins (FLN) are large dimeric proteins that cross-link actin and work as important
scaffolds in human cells. FLNs consist of an N-terminal actin-binding domain followed by 24 …

We have performed a systematic study of the entropy term in the MM/GBSA (molecular
mechanics combined with generalized Born and surface-area solvation) approach to …

The accurate prediction of the binding affinities of ligands to proteins is a major goal in drug
discovery and personalized medicine. The time taken to make such predictions is of similar …

Silver nanoparticles (AgNPs) possess unique physicochemical properties, which are
different from those of matter of the same chemical composition on a larger scale. These …

We reassess progress in the field of biomolecular modeling and simulation, following up on
our perspective published in 2011. By reviewing metrics for the field's productivity and …

Molecular mechanics combined with Poisson–Boltzmann or generalized Born and solvent-
accessible area solvation energies (MM/PBSA and MM/GBSA) are popular methods to …