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Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols.

, , , , , , , and . J. Comput. Chem., 41 (5): 427-438 (2020)

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Automated computational screening of the thiol reactivity of substituted alkenes., and . J. Comput. Aided Mol. Des., 29 (8): 725-735 (2015)The CHARMM-TURBOMOLE interface for efficient and accurate QM/MM molecular dynamics, free energies, and excited state properties., and . J. Comput. Chem., 35 (28): 2076-2086 (2014)Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols., , , , , , , and . J. Comput. Chem., 41 (5): 427-438 (2020)Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds., , , , , , , , , and 2 other author(s). Journal of Chemical Information and Modeling, 56 (4): 721-733 (2016)Modeling the Binding and Conformational Energetics of a Targeted Covalent Inhibitor to Bruton's Tyrosine Kinase., and . J. Chem. Inf. Model., 61 (10): 5234-5242 (2021)How Reactive are Druggable Cysteines in Protein Kinases?, and . J. Chem. Inf. Model., 58 (9): 1935-1946 (2018)Flexible Fitting of Small Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials., , , , , , , , , and . J. Chem. Inf. Model., 60 (5): 2591-2604 (2020)Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments., , and . J. Chem. Inf. Model., 60 (12): 6258-6268 (2020)