Biological systems are highly regulated. They are also highly resistant to sudden
perturbations enabling them to maintain the dynamic equilibrium essential to sustain life …

Nucleotidases (EC 3.1. 3.5) are enzymes that catalyze the hydrolytic dephosphorylation of
5′-ribonucleotides and 5′-deoxyribonucleotides to their respective nucleosides and …

Allostery is a fundamental process in regulating protein activities. The discovery, design, and
development of allosteric drugs demand better identification of allosteric sites. Several …

The antimicrobial activity and mechanism of silver ions (Ag+) have gained broad attention in
recent years. However, dynamic studies are rare in this field. Here, we report our …

Escherichia coli Dihydrofolate reductase is an important enzyme that is essential for the
survival of the Gram‐negative microorganism. Inhibitors designed against this enzyme have …

Drugs interact with their target of interest to bring about the desired phenotypic outcome that
results in disease alleviation. Traditionally, most lead optimization exercises were driven by …

Machine learning (ML) has revolutionised the field of structure-based drug design (SBDD) in
recent years. During the training stage, ML techniques typically analyse large amounts of …

A new theoretical method, referred to as Generalized Langevin Mode Analysis (GLMA), is
proposed to analyze the mode of structural fluctuations of a biomolecule in solution. The …

Haloacid dehalogenases (HAD) are members of a large superfamily that includes many
Structural Genomics proteins with poorly characterized functionality. This superfamily …

Hypersensitive regulation of cellular hypoxic response relies on cooperative displacement of
one disordered protein (HIF-1α) by another disordered protein (CITED2) from the target in a …