
A Computational workflow for the identification of the potent inhibitor of type II secretion system traffic ATPase of Pseudomonas aeruginosa
Keywords: kj/mol; kilojoule per mol; MD; molecular dynamics; MM; molecular mechanics; MM-GBSA; molecular mechanics - generalized born and surface area; OPLS; optimized potential for liquid simulations; GBSA; generalized-born surface area; PME; particle mesh ewa