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 …

Enhanced sampling algorithms have emerged as powerful methods to extend the utility of
molecular dynamics simulations and allow the sampling of larger portions of the …

Gaussian accelerated molecular dynamics (GaMD) is a robust computational method for
simultaneous unconstrained enhanced sampling and free energy calculations of …

Calculations of ligand binding free energies and kinetic rates are important for drug design.
However, such tasks have proven challenging in computational chemistry and biophysics …

Peptides mediate up to 40% of known protein–protein interactions in higher eukaryotes and
play an important role in cellular signaling. However, it is challenging to simulate both …

Allostery is a universal, biological phenomenon in which orthosteric sites are fine‐tuned by
topologically distal allosteric sites triggered by perturbations, such as ligand binding, residue …

Enhanced sampling has been extensively used to capture the conformational transitions in
protein folding, but it attracts much less attention in the studies of protein–protein …

Class BG protein-coupled receptors (GPCRs) are important targets in the treatment of
metabolic syndrome and diabetes. Although multiple structures of class B GPCRs–G protein …

The SARS-CoV-2 pandemic has rapidly spread across the globe, posing an urgent health
concern. Many quests to computationally identify treatments against the virus rely on in silico …

Deciphering the molecular mechanisms of enzymatic allosteric regulation requires the
structural characterization of functional states and also their time evolution toward the …