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A massively parallel infrastructure for adaptive multiscale simulations: modeling RAS initiation pathway for cancer., , , , , , , , , and 15 other author(s). SC, page 57:1-57:16. ACM, (2019)Enabling rapid COVID-19 small molecule drug design through scalable deep learning of generative models., , , , , , , , , and 2 other author(s). Int. J. High Perform. Comput. Appl., (2021)Identifying Orientation-specific Lipid-protein Fingerprints using Deep Learning., , , , , , , and . CoRR, (2022)Modeling Neuronal Nicotinic and GABA Receptors: Important Interface Salt-Links and Protein Dynamics, and . Biophys. J., 97 (6): 1586--1594 (September 2009)Generalizable coordination of large multiscale workflows: challenges and learnings at scale., , , , , , , , , and 8 other author(s). SC, page 10. ACM, (2021)High-throughput virtual screening of small molecule inhibitors for SARS-CoV-2 protein targets with deep fusion models., , , , , , , , , and 22 other author(s). SC, page 74. ACM, (2021)Machine-learning-based dynamic-importance sampling for adaptive multiscale simulations., , , , , , , , , and 2 other author(s). Nat. Mach. Intell., 3 (5): 401-409 (2021)Emerging Patterns in the Continuum Representation of Protein-Lipid Fingerprints., , , , , , and . CoRR, (2022)Scalable Composition and Analysis Techniques for Massive Scientific Workflows., , , , , , , , , and 3 other author(s). e-Science, page 32-43. IEEE, (2022)Molecular Dynamics Simulations of Ligand Recognition upon Binding Antithrombin: A MM/GBSA Approach., , and . IWBBIO (2), volume 9044 of Lecture Notes in Computer Science, page 584-593. Springer, (2015)