Applying Pose Clustering and MD Simulations To Eliminate False Positives in Molecular Docking.

ABSTRACT: In this work, we developed a computational protocol that employs multiple molecular docking experiments, followed by pose clustering, molecular dynamic simulations (10 ns), and energy rescoring to produce reliable 3D models of antibody-carbohydrate complexes. The protocol was applied to 10 antibody-carbohydrate co-complexes and three unliganded (apo) antibodies. Pose clustering significantly reduced the number of potential poses. For each system, 15 or fewer clusters out of 100 initial poses were generated and chosen for further analysis. Molecular dynamics (MD) simulations allowed the docked poses to either converge or disperse, and rescoring increased the likelihood that the best-ranked pose was an acceptable pose. This approach is amenable to automation and can be a valuable aid in dete

SUBMITTER: Makeneni S 

PROVIDER: S-EPMC6067002 | biostudies-literature | 2018 Mar

REPOSITORIES: biostudies-literature