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On the diversity of physicochemical environments experienced by identical ligands in binding pockets of unrelated proteins
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Hydrogen Bonding, Hydrophobic Interactions, and Failure of the Rigid Receptor Hypothesis
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Protein–ligand docking: Current status and future challenges
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Electrostatic complementarity in molecular aggregates. 9: Protein‐ligand complexes
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Asparagine and glutamine: using hydrogen atom contacts in the choice of side-chain amide orientation 1 1Edited by J. Thornton
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A simplified representation of protein conformations for rapid simulation of protein folding
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Aromatic rings act as hydrogen bond acceptors
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Visualization of electrostatic recognition by enzymes for their ligands and cofactors
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Molecular Determinants for ATP-binding in Proteins: A Data Mining and Quantum Chemical Analysis
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Crystal Structures of the ADP and ATP Bound Forms of the Bacillus Anti-σ Factor SpoIIAB in Complex with the Anti-anti-σ SpoIIAA
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Electrostatic Potential of Nucleotide-free Protein is Sufficient for Discrimination Between Adenine and Guanine-specific Binding Sites
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Shape Variation in Protein Binding Pockets and their Ligands
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Exploring protein–ligand recognition with Binding MOAD
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An evaluation of spherical designs for molecular-like surfaces
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Electrostatics calculations: latest methodological advances
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The Physical Basis of Nucleic Acid Base Stacking in Water
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Heme coordination of prostaglandin H synthase.
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An Orientation-dependent Hydrogen Bonding Potential Improves Prediction of Specificity and Structure for Proteins and Protein–Protein Complexes
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Crystal Structures of Methionine Adenosyltransferase Complexed with Substrates and Products Reveal the Methionine-ATP Recognition and Give Insights into the Catalytic Mechanism
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Electrostatic complementarity in molecular associations
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Estimating and representing hydrophobicity potential
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Conformational diversity and protein evolution – a 60-year-old hypothesis revisited
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PQS: a protein quaternary structure file server
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Crystal structure of the catalytic subunit of cAMP-dependent protein kinase complexed with magnesium-ATP and peptide inhibitor
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Kinetics and Equilibria in Ligand Binding by Nitrophorins 1−4: Evidence for Stabilization of a Nitric Oxide−Ferriheme Complex through a Ligand-Induced Conformational Trap
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Oxidation-reduction potential measurements on chloroperoxidase and its complexes
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The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics
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Nucleotide binding by the histidine kinase CheA.
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Thermodynamics of stacking interactions in proteins
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Electrostatics of nanosystems: Application to microtubules and the ribosome
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Electrostatic control of midpoint potentials in the cytochrome subunit of the Rhodopseudomonas viridis reaction center.
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Negative electrostatic surface potential of protein sites specific for anionic ligands.
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A Distinctive Electrocatalytic Response from the Cytochrome c Peroxidase of Nitrosomonas europaea
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Molecular Dynamics Simulations Show That Bound Mg2+ Contributes to Amino Acid and Aminoacyl Adenylate Binding Specificity in Aspartyl-tRNA Synthetase through Long Range Electrostatic Interactions
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Encyclopedia of Life Sciences
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Stabilization of local structures by π–CH and aromatic–backbone amide interactions involving prolyl and aromatic residues
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The Uppsala Electron-Density Server
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Comparative assessment of strategies to identify similar ligand-binding pockets in proteins
inferred← citeshttps://doi.org/10.1186/s12859-018-2206-2openalex-snapshot
Sequence-based prediction of physicochemical interactions at protein functional sites using a function-and-interaction-annotated domain profile database
inferred← citeshttps://doi.org/10.12688/f1000research.11517.1openalex-snapshot
A simple mathematical approach to the analysis of polypharmacology and polyspecificity data
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1003302openalex-snapshot
A Comprehensive Survey of Small-Molecule Binding Pockets in Proteins
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1003589openalex-snapshot
Knowledge-based Fragment Binding Prediction
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1006483openalex-snapshot
A benchmark driven guide to binding site comparison: An exhaustive evaluation using tailor-made data sets (ProSPECCTs)
inferred← citeshttps://doi.org/10.1371/journal.pone.0073411openalex-snapshot
Cross-Link Guided Molecular Modeling with ROSETTA
inferred← citeshttps://doi.org/10.1504/ijdmb.2015.070066openalex-snapshot
LMDS-based approach for efficient top-k local ligand-binding site search
inferred← citeshttps://doi.org/10.2174/1386207318666150803130138openalex-snapshot
RepurposeVS: A Drug Repurposing-Focused Computational Method for Accurate Drug-Target Signature Predictions
inferred← citeshttps://doi.org/10.3389/fmolb.2015.00051openalex-snapshot
Physicochemical characteristics of structurally determined metabolite-protein and drug-protein binding events with respect to binding specificity
inferred← citeshttps://doi.org/10.3390/biom13010064openalex-snapshot
Druggable Pockets at the RNA Interface Region of Influenza A Virus NS1 Protein Are Conserved across Sequence Variants from Distinct Subtypes
inferred← citeshttps://doi.org/10.3390/biomedicines8120586openalex-snapshot
Cardamonin Exerts Antitumor Effect on Human Hepatocellular Carcinoma Xenografts in Athymic Nude Mice through Inhibiting NF-κβ Pathway
inferred← citeshttps://doi.org/10.3390/ijms150915122openalex-snapshot
PL-PatchSurfer: A Novel Molecular Local Surface-Based Method for Exploring Protein-Ligand Interactions
inferred← citeshttps://doi.org/10.3390/ijms24032446openalex-snapshot
Toxicity Effects of Perfluorooctanoic Acid (PFOA) and Perfluorooctane Sulfonate (PFOS) on Two Green Microalgae Species
inferred← citeshttps://doi.org/10.3390/ijms25179172openalex-snapshot
Quantitative Characterization of the Impact of Protein–Protein Interactions on Ligand–Protein Binding: A Multi-Chain Dynamics Perturbation Analysis Method
inferred← citeshttps://doi.org/10.4155/9781909453012openalex-snapshot
In Silico Drug Discovery and Design
inferred← citeshttps://doi.org/10.4155/ebo.13.165openalex-snapshot
Binding site identification in target proteins
inferred← citeshttps://doi.org/10.48550/arxiv.1701.08086openalex-snapshot
Sequence-based prediction of function site and protein-ligand interaction by a functionally annotated domain profile database
inferred← citeshttps://doi.org/10.64898/2026.04.17.719144openalex-snapshot
Large-scale analysis of ligand binding mode similarities in the PDB using interaction fingerprints
inferred← citeshttps://doi.org/10.70675/bb1c96c3zc9c7z436czb5daz11df54302370openalex-snapshot
Characterization of natural product biological imprints for computer-aided drug design applications
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