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On-the-Fly Learning and Sampling of Ligand Binding by High-Throughput Molecular Simulations

, и . Journal of Chemical Theory and Computation, 10 (5): 2064-2069 (2014)PMID: 26580533.
DOI: 10.1021/ct400919u

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Jan-Willem G van de Kuilen

Giuseppe G G Manzardo

G Lüers

G Baumann

G Salamo

 

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Efficient numerical integrators for stochastic models, , , и . Physica A: Statistical Mechanics and its Applications, 361 (2): 429--440 (01.03.2006)On size and growth of business firms, , и . Physica A: Statistical Mechanics and its Applications, 324 (1-2): 38--44 (2003)HTMD: High-Throughput Molecular Dynamics for Molecular Discovery, , , и . Journal of Chemical Theory and Computation, 12 (4): 1845-1852 (2016)PMID: 26949976.On-the-Fly Learning and Sampling of Ligand Binding by High-Throughput Molecular Simulations, и . Journal of Chemical Theory and Computation, 10 (5): 2064-2069 (2014)PMID: 26580533.