- Publication
- Sep 8, 2015
A Mixed Quantum Mechanics/Molecular Mechanics (QM/MM) Method for Large-scale Modeling of Chemistry in Protein Environments
Murphy, et al. J. Comp. Chem., 2000, 21, 1442-1457- Publication
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Macrocycle Conformational Sampling with MacroModel
Watts, et al. J. Chem. Inf. Model., 2014, 54(10), 2680-2696- Publication
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Mixed ab initio QM/MM Modeling Using Frozen Orbitals and Tests with Alanine Dipeptide and Tetrapeptide
Philipp, et al. J. Comp. Chem., 1999, 20, 1468-1494- Publication
- Sep 8, 2015
Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field
Wang, et al. J. Am. Chem. Soc., 2015, 137 (7), 2695-2703- Publication
- Sep 8, 2015
Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance to tool selection?
Good, et al. J. Comput. Aided Mol. Des., 2008, 22, 169-178- Publication
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Exploring Conformational Search Protocols for Ligand-based Virtual Screening and 3-D QSAR Modeling
Cappel, et al. J. Comput. Aided Mol. Des., 2015, 29(2), 165-182- Publication
- Sep 8, 2015
Computational Validation of the Importance of Absolute Stereochemistry in Virtual Screening
Brooks, et al. J. Chem. Inf. Model, 2008, 48, 639-645- Publication
- Sep 8, 2015
Mechanistic and Computational Studies on C-N Bond Oxidation in D-Amino Acids Catalyzed by D-Arginine Dehydrogenase Y53F and Y249F (584.4)
Gannavaram, et al. FASEB J., 2014, 28(1), Supplement 584.4- Publication
- Sep 8, 2015
Pose prediction accuracy in docking studies and enrichment of actives in the active site of GSK-3′
Gadakar, et al. J. Chem. Inf. Model., 2007, 47, 1446-1459- Publication
- Sep 8, 2015
On the Rational Design of Zeolite Clusters
Migues, et al. ACS Catal., 2015, 5, 2859-2865- Publication
- Sep 8, 2015
Novel Human Lipoxygenase Inhibitors Discovered Using Virtual Screening with Homology Models
Kenyon, et al. J. Med. Chem., 2006, 49, 1356-1363- Publication
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Selection of Nanobodies that Block the Enzymatic and Cytotoxic Activities of the Binary Clostridium Difficile Toxin CDT
Unger, et al. Scientific Reports, 2015, 5(7850), 1-10Case Studies
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Novel druggable space in human KRAS G13D discovered using structural bioinformatics and a P-loop targeting monoclonal antibody
Jungholm O et al., Scientific Reports, 2024, 14(1), 19656- Publication
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Harnessing free energy calculations to achieve kinome-wide selectivity in drug discovery campaigns: Wee1 case study
Knight J, et al. ChemRxiv, 2024, PreprintWebinars
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Accelerated in silico discovery of SGR-1505: A potent MALT1 allosteric inhibitor for the treatment of mature B-cell malignancies
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Characterizing small drug-like molecules with automated computational spectra prediction
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