The artificial intelligence program AlphaFold 2 is revolutionizing the field of protein structure
determination as it accurately predicts the 3D structure of two thirds of the human proteome …

Understanding molecular mechanisms underlying the complexity of allosteric regulation in
proteins has attracted considerable attention in drug discovery due to the benefits and …

In this study, we used an integrative computational approach to examine molecular
mechanisms and determine functional signatures underlying the role of functional residues …

A new coronavirus (SARS-CoV-2) is a global threat to world health and economy. Its dimeric
main protease (Mpro), which is required for the proteolytic cleavage of viral precursor …

Structural and biochemical studies of the severe acute respiratory syndrome (SARS)-CoV-2
spike glycoproteins and complexes with highly potent antibodies have revealed multiple …

The development of computational strategies for the quantitative characterization of the
functional mechanisms of SARS-CoV-2 spike proteins is of paramount importance in efforts …

The rapidly growing body of structural and biochemical studies of the SARS-CoV-2 spike
glycoprotein has revealed a variety of distinct functional states with radically different …

Molecular dynamics simulations have emerged as a powerful tool to study biological
systems at varied length and timescales. The conventional all-atom molecular dynamics …

The sequence–structure–function paradigm of proteins has been revolutionized by the
discovery of intrinsically disordered proteins (IDPs) or intrinsically disordered regions (IDRs) …

Molecular docking of peptides to proteins can be a useful tool in the exploration of the
possible peptide binding sites and poses. CABS‐dock is a method for protein–peptide …