Ontology highlight
ABSTRACT:
SUBMITTER: Henderson JA
PROVIDER: S-EPMC8812262 | biostudies-literature | 2022 Jan
REPOSITORIES: biostudies-literature
Henderson Jack A JA Shen Jana J
Journal of chemical information and modeling 20211229 1
Malaria remains a global health threat─over 400,000 deaths occurred in 2019. Plasmepsins are promising targets of antimalarial therapeutics; however, no inhibitors have reached the clinic. To fuel the progress, a detailed understanding of the pH- and ligand-dependent conformational dynamics of plasmepsins is needed. Here we present the continuous constant pH molecular dynamics study of the prototypical plasmepsin II and its complexed form with a substrate analogue. The simulations revealed that ...[more]