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TopoGromacs: Automated Topology Conversion from CHARMM to GROMACS within VMD.

, , , , and . J. Chem. Inf. Model., 56 (6): 1112-1116 (2016)

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GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research., , , , , , , , , and 5 other author(s). BCB, page 43:1-43:10. ACM, (2020)Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19., , , , , , , , , and 41 other author(s). J. Chem. Inf. Model., 60 (12): 5832-5852 (2020)Assembly and Analysis of Cell-Scale Membrane Envelopes., , , and . J. Chem. Inf. Model., 62 (3): 602-617 (2022)Adaptive Ensemble Refinement of Protein Structures in High Resolution Electron Microscopy Density Maps with Radical Augmented Molecular Dynamics Flexible Fitting., , , , , , and . J. Chem. Inf. Model., 63 (18): 5834-5846 (September 2023)High-throughput virtual laboratory for drug discovery using massive datasets., , , , , , , , , and 2 other author(s). Int. J. High Perform. Comput. Appl., (2021)TopoGromacs: Automated Topology Conversion from CHARMM to GROMACS within VMD., , , , and . J. Chem. Inf. Model., 56 (6): 1112-1116 (2016)Supercomputing Pipelines Search for Therapeutics Against COVID-19., , , , , , , , , and . Comput. Sci. Eng., 23 (1): 7-16 (2021)