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Quantum Mechanics/Molecular Mechanics Strategies for Docking Pose Refinement: Distinguishing between Binders and Decoys in CytochromecPeroxidase
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Critical evaluation of search algorithms for automated molecular docking and database screening
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Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Potentials
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Protonate3D: Assignment of ionization states and hydrogen coordinates to macromolecular structures
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Artificial protein cavities as specific ligand-binding templates: characterization of an engineered heterocyclic cation-binding site that preserves the evolved specificity of the parent protein 1 1Edited by R. Huber
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QM/MM Methods for Biological Systems
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A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
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Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
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inferredcites →https://doi.org/10.1063/1.481329openalex-snapshot
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THE ASP-HIS-FE TRIAD OF CYTOCHROME C PEROXIDASE CONTROLS THE REDUCTION POTENTIAL, ELECTRONIC STRUCTURE, AND COUPLING OF THE TRYPTOPHAN FREE-RADICAL TO THE HEME
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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