Paper Citing NAMD - Abstract
Luan, Binquan; Tien Huynh; Zhou, Ruhong
Nanopore-Based Sensors for Ligand Receptor Lead Optimization
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 6:331-337, FEB 5 2015
Developing a low-cost and high-efficacy method to optimize prescreened or designed drug candidates will facilitate drug discovery and biomedical research in general. Current methods of drug screening usually involve tedious sample preparation and costly biological/chemical assays. Here, through all-atom molecular dynamics simulations, we propose a new drug optimization method, based on the nanopore force spectroscopy, to electrically detect the binding strength between a drug molecule and a target protein. Simulation results demonstrate that the drugprotein complex can be electrophoretically driven into a nanopore, which is followed by the rupture of the complex at a critical biasing voltage. The latter determines the binding strength of the tested drug molecule. It is expected that the application of this single-molecule technology could help to accelerate the drug discovery, particularly for processes of the narrow screening and further lead optimization.
