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Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors.

, , , , , , and . J. Chem. Inf. Model., 62 (10): 2561-2570 (2022)

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Resolution of Discordant HIV-1 Protease Resistance Rankings Using Molecular Dynamics Simulations., and . J. Chem. Inf. Model., 51 (10): 2636-2649 (2011)Accurate Ensemble Molecular Dynamics Binding Free Energy Ranking of Multidrug-Resistant HIV-1 Proteases., , , and . J. Chem. Inf. Model., 50 (5): 890-905 (2010)A comparative study of 2D image segmentation algorithms for traumatic brain lesions using CT data from the ProTECTIII multicenter clinical trial., , , , , , and . CoRR, (2020)Practical challenges for biomedical modeling using HPC., , and . PeerJ Prepr., (2018)Automated Molecular Simulation Based Binding Affinity Calculator for Ligand-Bound HIV-1 Proteases., , , , , and . J. Chem. Inf. Model., 48 (9): 1909-1919 (2008)Machine learning algorithm for automatic detection of CT-identifiable hyperdense lesions associated with traumatic brain injury., , , , , , , , and . Medical Imaging: Computer-Aided Diagnosis, volume 10134 of SPIE Proceedings, page 101342G. SPIE, (2017)High-throughput binding affinity calculations at extreme scales., , , , , , , and . BMC Bioinform., 19-S (18): 33-45 (2018)Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors., , , , , , and . J. Chem. Inf. Model., 62 (10): 2561-2570 (2022)Concurrent and Adaptive Extreme Scale Binding Free Energy Calculations., , , , , and . eScience, page 189-200. IEEE Computer Society, (2018)Ten Simple Rules for Effective Computational Research., , , , , , , , , and 10 other author(s). PLoS Comput. Biol., (2014)