Advances in sequencing techniques and statistical methods have made it possible not only
to predict sequences of ancestral proteins but also to identify thousands of mutations in the …

Directed evolution has emerged as a powerful strategy to engineer various properties of
proteins. Traditional methods to construct libraries such as error-prone PCR and DNA …

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

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 …

Molecular dynamics (MD) determines the physical motions of atoms of a biological
macromolecule in a cell-like environment and is an important method in structural …

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 …

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

Allostery is considered important in regulating protein's activity. Drug development depends
on the understanding of allosteric mechanisms, especially the identification of allosteric …

The new generation of SARS-CoV-2 Omicron variants displayed a significant growth
advantage and increased viral fitness by acquiring convergent mutations, suggesting that …