- Publication
- Sep 8, 2015
Reversible Dioxygen Binding to Hemerythrin
Wirstam, et al. J. Am. Chem. Soc., 2003, 125, 3980-3987- Publication
- Sep 8, 2015
Mechanistic and Computational Studies of the Reductive Half-Reaction of Tyrosine to Phenylalanine Active Site Variants of d-Arginine Dehydrogenase
Gannavaram, et al. Biochemistry, 2014, 53(41), 6574-6583- Publication
- Sep 8, 2015
Hydroxylation of Methane by Non-Heme Diiron Enzymes: Molecular Orbital Analysis of the C-H Bond Activation by Reactive Intermediate Q
Baik, et al. J. Am. Chem. Soc., 2002, 124, 14608-14615- Publication
- Sep 8, 2015
Discovery of Thienoquinolone Derivatives as Selective and ATP Non-Competitive CDK5/p25 Inhibitors by Structure-Based Virtual Screening
Chatterjee, et al. Bioorg. Med. Chem., 2014, 22, 6409-6421- 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
- Sep 8, 2015
Macrocycle Conformational Sampling with MacroModel
Watts, et al. J. Chem. Inf. Model., 2014, 54(10), 2680-2696- Publication
- Sep 8, 2015
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
- Sep 8, 2015
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 584.4Case Studies
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Biennial Conference on Chemical Education 2024
Schrödinger is excited to be participating in the Biennial Conference on Chemical Education 2024 taking place on July 28th – August 1st in Lexington, Kentucky.
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Discovery of a novel mutant-selective epidermal growth factor receptor inhibitor using in silico enabled drug discovery platform
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Structures of synaptic vesicle protein 2A and 2B bound to anticonvulsants
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FEP augmentation as a means to solve data paucity problems for machine learning in chemical biology
Burger PB, et al. J. Chem. Inf. Model., 2024, 64(9), 3812–3825Webinars
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Empowering scientists with integrated AI/ML modeling for rapid molecular property predictions
In this webinar, we will present LiveDesign Learning, a new module in Schrödinger’s LiveDesign collaborative enterprise informatics platform, for training and deploying state-of-the-art AI/ML models with minimal manual intervention.
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