A novel mechanism of inhibiting HIV‐1 protease (HIVp) is presented. Using computational
solvent mapping to identify complementary interactions and the Multiple Protein Structure …

Understanding non-covalent biomolecular recognition, which includes drug–protein bound
states and their binding/unbinding processes, is of fundamental importance in chemistry …

HIV infection remains a global health issue plagued by drug resistance and virological
failure. Natural polymorphisms (NPs) contained within several African and Brazilian …

To understand the underlying mechanisms of the open and closed conformational change of
HIV-1 protease (HIV-1 PR) at multiple time scales, we performed serial fully unrestrained …

Conformational dynamics plays essential roles in regulating protein functions. 1, 2 How
protein dynamics, arising from ligands binding into proteins, protein docking with DNA/RNA …

The functions and activities of proteins are closely related to their structures and dynamics,
and their interactions with ligands. Knowledge of the mechanistic events of proteins' …

HIV-1 protease (PR) is the viral protein responsible for virion maturation, and its
mechanisms of action remain incompletely understood. PR is dimeric and contains two …

HIV-1 protease continues to be a major target for therapy against AIDS. Although there are
ten FDA approved drugs available, long term use of these drugs elicit drug resistant …

Aspartic proteases are a class of hydrolytic enzymes that have been implicated in a number
of diseases such as HIV, malaria, cancer and Alzheimer's. The flap region of aspartic …

Mandelate racemase from Pseudomonas putida catalyzes the Mg2+-dependent 1, 1-proton
transfer that interconverts the enantiomers of mandelate. Residues of the 20s and 50s loops …