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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 . Journal of Chemical Information and Modeling, 57 (4): 897-909 (2017)

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Molecular dynamics simulation reveals structural and thermodynamic features of kinase activation by cancer mutations within the epidermal growth factor receptor., and . Journal of Computational Chemistry, 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 . Journal of Chemical Information and Modeling, 57 (4): 897-909 (2017)A comparative study of the COX-1 and COX-2 isozymes bound to lipid membranes., and . Journal of Computational Chemistry, 30 (7): 1038-1050 (2009)Rapid, concurrent and adaptive extreme scale binding free energy calculation., , , , , , , , and . CoRR, (2018)High-throughput binding affinity calculations at extreme scales., , , , , , , and . BMC Bioinformatics, 19-S (18): 33-45 (2018)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)Overview of XSEDE-PRACE collaborative projects in 2014., , , , , , and . XSEDE, page 24:1-24:8. ACM, (2015)High-throughput Binding Affinity Calculations at Extreme Scales., , , , , , , and . CoRR, (2017)Enabling Trade-offs Between Accuracy and Computational Cost: Adaptive Algorithms to Reduce Time to Clinical Insight., , , , , , , , and . CCGrid, page 572-577. IEEE Computer Society, (2018)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)