Compared with rapid accumulation of protein sequences from high-throughput DNA
sequencing, obtaining experimental 3D structures of proteins is still much more difficult …

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 …

Recent breakthroughs in protein structure prediction demarcate the start of a new era in
structural bioinformatics. Combined with various advances in experimental structure …

Molecular dynamics with coarse-grained models is nowadays extensively used to simulate
biomolecular systems at large time and size scales, compared to those accessible to all …

The structural modeling of peptides can be a useful aid in the discovery of new drugs and a
deeper understanding of the molecular mechanisms of life. Here we present a novel …