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 …

Recent advances in structural biology and computational techniques have revealed
allosteric mechanisms for an abundance of targets leading to the establishment of rational …

Predicting the functional sites of a protein from its structure, such as the binding sites of small
molecules, other proteins or antibodies, sheds light on its function in vivo. Currently, two …

Allosteric regulation is a fundamental biological mechanism that can control critical cellular
processes via allosteric modulator binding to protein distal functional sites. The advantages …

Despite the wealth of methods developed for exploring the molecular basis of allostery in
biomolecular systems, there is still a need for structure-based predictive tools that can …

Motivation Allostery enables changes to the dynamic behavior of a protein at distant
positions induced by binding. Here, we present APOP, a new allosteric pocket prediction …

The recent advances in artificial intelligence (AI) and machine learning have driven the
design of new expert systems and automated workflows that are able to model complex …

Post-translational modification (PTM) on protein plays important roles in the regulation of
cellular function and disease pathogenesis. The systematic analysis of PTM dynamics …

Electrostatic interactions are important for understanding molecular interactions, since they
are long-range interactions and can guide binding partners to their correct binding positions …

Topological analysis of protein residue networks (PRNs) is a common method that can help
to understand the roles of individual residues. Here, we used protein kinase A as a study …