Dihydrofolate reductase inhibitors are an important class of drugs, as evidenced by their use
as antibacterial, antimalarial, antifungal, and anticancer agents. Progress in understanding …

Elucidating the structural properties of enzyme active site is fundamentally important for our
understanding of the reaction mechanism and biochemical implication underlying enzyme …

Dihydrofolate reductase (DHFR) is an enzyme involved in the cellular synthesis of DNA
building blocks, such as thymidylate, and is critical for cell proliferation. Therefore, DHFR …

Unravelling the atomic scale diffusion that can occur at the surface, at the interface or into
the bulk is challenging: multi-scale modelling approaches usually require intensive …

Human adenylate kinase isoenzyme 1 (AK1) is the key enzyme in maintaining the cellular
energy homeostasis. The catalysis-associated conformational changes of AK1 involve large …

Probing biomolecular flexibility with atomic-scale resolution is a challenging task in current
computational biology for fundamental understanding and prediction of biomolecular …

DNA sequencing using nanopores is closer than ever to become a reality, but further
research and development still need to be done, especially to unravel the atomic-scale …