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A QM-MM interface between CHARMM and TURBOMOLE: Implementation and application to systems in bulk phase and biologically active systems., , и . J. Comput. Chem., 24 (10): 1240-1249 (2003)Understanding Structure-Activity Relationships for Trypanosomal Cysteine Protease Inhibitors by Simulations and Free Energy Calculations., , , , , , и . J. Chem. Inf. Model., 59 (1): 137-148 (2019)Peptidic Macrocycles - Conformational Sampling and Thermodynamic Characterization., , , , и . J. Chem. Inf. Model., 58 (5): 982-992 (2018)Strong Nonadditivity as a Key Structure-Activity Relationship Feature: Distinguishing Structural Changes from Assay Artifacts., , и . Journal of Chemical Information and Modeling, 55 (3): 483-494 (2015)Protease Inhibitors in View of Peptide Substrate Databases., , , , и . Journal of Chemical Information and Modeling, 56 (6): 1228-1235 (2016)Limits to molecular matched-pair analysis: the experimental uncertainty case., и . J. Cheminformatics, 6 (S-1): 6 (2014)Entropy in specificity and thermodynamics of binding.. J. Cheminformatics, 6 (S-1): 8 (2014)A GRID-Derived Water Network Stabilizes Molecular Dynamics Computer Simulations of a Protease., , и . Journal of Chemical Information and Modeling, 51 (11): 2860-2867 (2011)Kinetic barriers in the isomerization of substituted ureas: implications for computer-aided drug design., , , и . J. Comput. Aided Mol. Des., 30 (5): 391-400 (2016)Calculation of sequence-dependent free energies of hydration of dipeptides formed by alanine and glycine., , , , и . J. Comput. Chem., 22 (8): 846-860 (2001)