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FabSim: Facilitating computational research through automation on large-scale and distributed e-infrastructures.

, , , , , and . Comput. Phys. Commun., (2016)

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Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment of Pain: Reliable Binding Affinity Predictions from Theory and Computation., , , , , , and . J. Chem. Inf. Model., 57 (4): 897-909 (2017)IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads., , , , , , , , , and 26 other author(s). CoRR, (2020)FabSim: facilitating computational research through automation on large-scale and distributed e-infrastructures., , , , , and . CoRR, (2015)IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads., , , , , , , , , and 26 other author(s). ICPP, page 40:1-40:12. ACM, (2021)Scalable HPC & AI infrastructure for COVID-19 therapeutics., , , , , , , , , and 8 other author(s). PASC, page 2:1-2:13. ACM, (2021)FabSim: Facilitating computational research through automation on large-scale and distributed e-infrastructures., , , , , and . Comput. Phys. Commun., (2016)Scalable HPC and AI Infrastructure for COVID-19 Therapeutics., , , , , , , , , and 8 other author(s). CoRR, (2020)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)Pandemic Drugs at Pandemic Speed: Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers., , , , , , , , , and 19 other author(s). CoRR, (2021)Ensemble-Based Approaches Ensure Reliability and Reproducibility., , , and . J. Chem. Inf. Model., 63 (22): 6959-6963 (November 2023)