Engineering topics

Wong, SergioE.

Publications and source records attributed to Wong, SergioE..

2 records

DOE OSTI2014

VinaLC: Parallel Molecular Docking Program

VinaLC is based on a very popular PC-based molecular docking program, AutoDock Vina. The original Vina docking program was modified and parallelized, using an MPI and multithreading hybrid scheme, and potentially can be used in the future on exascale machines, without sacrificing accuracy.

Lightstone, FeliceC.↗

DOE OSTI2014

Conveyor LC

ConveyorLC is a high throughput virtual screening pipeline for in-silico screening of virtual compound databases using high performance computing. The pipeline mainly includes four modules: receptor/target preparation, ligand preparation, VinaLC docking calculation, and molecular mechanics/generalized Born surface area rescoring.

Zhang, Xiaohua↗