In silico tools, such as molecular docking, are widely applied to study interactions and
binding affinity of biological activity of proteins and peptides. However, restricted sampling of …

This review discusses the many roles atomistic computer simulations of macromolecular (for
example, protein) receptors and their associated small-molecule ligands can play in drug …

The severe acute respiratory syndrome (SARS) coronavirus 2 (CoV-2) variant Omicron
spread more rapid than the other variants of SARS-CoV-2 virus. Mutations on the Spike (S) …

Proteins with intrinsically disordered domains are implicated in a vast range of biological
processes, especially in cell signaling and regulation. Having solved the quaternary …

Slow diffusive conformational transitions play key functional roles in biomolecular systems.
Our ability to sample these motions with molecular dynamics simulation in explicit solvent is …

Many biologically important processes such as enzyme catalysis, signal transduction, ligand
binding and allosteric regulation occur on the micro-to millisecond time-scale. Despite the …

Tau, a natively unstructured protein that regulates the organization of neuronal microtubules,
is also found in high concentrations in neurofibrillary tangles of Alzheimer's disease and …

The series Advances in Polymer Science presents critical reviews of the present and future
trends in polymer and biopolymer science including chemistry, physical chemistry, physics …

We assess the progress in biomolecular modeling and simulation, focusing on structure
prediction and dynamics, by presenting the field's history, metrics for its rise in popularity …

A simple method is introduced to achieve efficient random walking in the energy space in
molecular dynamics simulations which thus enhances the sampling over a large energy …