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A comparative study of the COX-1 and COX-2 isozymes bound to lipid membranes., and . J. Comput. Chem., 30 (7): 1038-1050 (2009)Scalable HPC and AI Infrastructure for COVID-19 Therapeutics., , , , , , , , , and 8 other author(s). CoRR, (2020)Scalable HPC & AI infrastructure for COVID-19 therapeutics., , , , , , , , , and 8 other author(s). PASC, page 2:1-2:13. ACM, (2021)Regulation of JAK2 Activation by Janus Homology 2: Evidence from Molecular Dynamics Simulations., and . Journal of Chemical Information and Modeling, 52 (11): 2992-3000 (2012)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)Molecular dynamics simulation reveals structural and thermodynamic features of kinase activation by cancer mutations within the epidermal growth factor receptor., and . J. Comput. Chem., 32 (13): 2843-2852 (2011)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)Large-scale molecular dynamics simulations of HLA-A*0201 complexed with a tumor-specific antigenic peptide: Can the α3 and β2m domains be neglected?, , and . J. Comput. Chem., 25 (15): 1803-1813 (2004)