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MOPED: Method for optimizing physical energy parameters using decoys., , , и . J. Comput. Chem., 24 (1): 89-97 (2003)Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions., , , , , и . J. Comput. Aided Mol. Des., 35 (2): 131-166 (2021)SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction., , , , , , и . J. Comput. Aided Mol. Des., 36 (4): 291-311 (2022)Dynamical fingerprints for probing individual relaxation processes in biomolecular dynamics with simulations and kinetic experiments, , , , , , и . Proceedings of the National Academy of Sciences, (2011)EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment., , , , , , и . CoRR, (2023)Overview of the SAMPL6 host-guest binding affinity prediction challenge., , , , , , , , , и 1 other автор(ы). J. Comput. Aided Mol. Des., 32 (10): 937-963 (2018)Bayesian-Inference-Driven Model Parametrization and Model Selection for 2CLJQ Fluid Models., , , , , и . J. Chem. Inf. Model., 62 (4): 874-889 (2022)End-to-End Differentiable Molecular Mechanics Force Field Construction., , и . CoRR, (2020)Ensembler: Enabling High-Throughput Molecular Simulations at the Superfamily Scale., , , , и . PLoS Comput. Biol., (2016)OpenMM 7: Rapid development of high performance algorithms for molecular dynamics., , , , , , , , , и 3 other автор(ы). PLoS Comput. Biol., (2017)