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Accelerating virtual high-throughput ligand docking: current technology and case study on a petascale supercomputer., , , , и . Concurr. Comput. Pract. Exp., 26 (6): 1268-1277 (2014)Quantum Chemical and Free Energy Simulation Analysis of Retinal Conformational Energetics., , , и . Journal of Chemical Information and Computer Sciences, 37 (6): 1018-1024 (1997)Enabling grand-canonical Monte Carlo: Extending the flexibility of GROMACS through the GromPy python interface module, , , , , и . Journal of Computational Chemistry, 33 (12): 1207--1214 (мая 2012)Highly Interactive, Steered Scientific Workflows on HPC Systems: Optimizing Design Solutions., , , и . ISC Workshops, том 11887 из Lecture Notes in Computer Science, стр. 514-527. Springer, (2019)Stereoselection in the diels-alderase ribozyme: A molecular dynamics study., , , и . J. Comput. Chem., 33 (19): 1603-1614 (2012)A molecular mechanics force field for biologically important sterols., , и . J. Comput. Chem., 26 (13): 1383-1399 (2005)Coarse-grained force field for the nucleosome from self-consistent multiscaling., , , , , и . J. Comput. Chem., 29 (9): 1429-1439 (2008)GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research., , , , , , , , , и 5 other автор(ы). BCB, стр. 43:1-43:10. ACM, (2020)Detection of Individual p53-Autoantibodies by Using Quenched Peptide-Based Molecular Probes, , , , , , и . Angewandte Chemie International Edition, 41 (24): 4769--4773 (2002)Hierarchical analysis of conformational dynamics in biomolecules: Transition networks of metastable states, , , и . The Journal of Chemical Physics, 126 (15): 155102 (2007)