Ontology highlight
ABSTRACT:
SUBMITTER: Harris RC
PROVIDER: S-EPMC5713904 | biostudies-literature | 2017 Oct
REPOSITORIES: biostudies-literature
Harris Robert C RC Tsai Cheng-Chieh CC Ellis Christopher R CR Shen Jana J
The journal of physical chemistry letters 20170921 19
Many important pharmaceutical targets, such as aspartyl proteases and kinases, exhibit pH-dependent dynamics, functions and inhibition. Accurate prediction of their binding free energies is challenging because current computational techniques neglect the effects of pH. Here we combine free energy perturbation calculations with continuous constant pH molecular dynamics to explore the selectivity of a small-molecule inhibitor for β-secretase (BACE1), an important drug target for Alzheimer's diseas ...[more]