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Reformulating the entropic contribution in molecular docking scoring functions.. J. Comput. Chem., 37 (19): 1819-1827 (2016)ORAC: A molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level., , , , и . J. Comput. Chem., 31 (5): 1106-1116 (2010)Insights into the Conformational Switching Mechanism of the Human Vascular Endothelial Growth Factor Receptor Type 2 Kinase Domain., , , , и . Journal of Chemical Information and Modeling, 52 (2): 483-491 (2012)Virtual Double-System Single-Box for Absolute Dissociation Free Energy Calculations in GROMACS., , , и . J. Chem. Inf. Model., 61 (11): 5320-5326 (2021)An ab initio force field for the cofactors of bacterial photosynthesis., , и . J. Comput. Chem., 24 (2): 129-142 (2003)SAMPL7 blind predictions using nonequilibrium alchemical approaches., и . J. Comput. Aided Mol. Des., 35 (1): 37-47 (2021)Upgrading and Validation of the AMBER Force Field for Histidine and Cysteine Zinc(II)-Binding Residues in Sites with Four Protein Ligands., , , , и . J. Chem. Inf. Model., 59 (9): 3803-3816 (2019)A remark on the efficiency of the double-system/single-box nonequilibrium approach in the SAMPL6 SAMPLing challenge.. J. Comput. Aided Mol. Des., 34 (6): 635-639 (2020)SAMPL6 blind predictions of water-octanol partition coefficients using nonequilibrium alchemical approaches., и . J. Comput. Aided Mol. Des., 34 (4): 371-384 (2020)CRESCO ENEA HPC clusters: a working example of a multifabric GPFS Spectrum Scale layout., , , , , , , , , и 1 other автор(ы). HPCS, стр. 1051-1052. IEEE, (2019)