- Publication
- Sep 8, 2015
Structure-based approach to the prediction of disulfide bonds in proteins
Salam, et al. Protein Eng. Des. Sel., 2014, 27(10), 365-74- Publication
- Sep 8, 2015
Modeling of Ligation-induced Helix/Loop Displacements in Myoglobin: Toward an Understanding of Hemoglobin Allostery
Guallar, et al. J. Am. Chem. Soc., 2006, 128, 5427-5435- Publication
- Sep 8, 2015
Docking covalent inhibitors: A parameter free approach to pose prediction and scoring
Zhu, et al. J. Chem. Inf. Model., 2014, 54, 1932-1940- Publication
- Sep 8, 2015
Substrate Hydroxylation in Methane Monooxygenase: Quantitative Modeling via Mixed Quantum Mechanics/Molecular Mechanics Techniques
Gherman, et al. J. Am. Chem. Soc., 2005, 127, 1025-1037- Publication
- Sep 8, 2015
Ab initio structure prediction of the antibody hypervariable H3 loop
Zhu, et al. Proteins, 2013, 81(6), 1081-1089- Publication
- Sep 8, 2015
Dioxygen Activation in Methane Monooxygenase: A Theoretical Study
Gherman, et al. J. Am. Chem. Soc., 2004, 126, 2978-2990- Publication
- Sep 8, 2015
Prediction of Long Loops with Embedded Secondary Structure Using the Protein Local Optimization Program
Miller, et al. J. Chem. Theory Comput., 2013, 9(3), 1846-1864- Publication
- Sep 8, 2015
Cytochrome P450CAM Enzymatic Catalysis Cycle: A Quantum Mechanics/Molecular Mechanics Study
Guallar, et al. J. Am. Chem. Soc., 2004, 126, 8501-8508- Publication
- Sep 8, 2015
A Structure-Based Virtual Screening Approach for Discovery of Covalently Bound Ligands
Toledo Warshaviak, et al. J. Chem. Inf. Model, 2014, 54(7), 1941-1950- Publication
- Sep 8, 2015
Structure of the Arabidopsis thaliana TOP2 oligopeptidase
Wang, et al. Acta. Crystallogr. F Struct. Biol. Commun., 2014, 70(Pt 5), 555-559- Publication
- Sep 8, 2015
Theoretical Study of Cisplatin Binding to Purine Bases: Why Does Cisplatin Prefer Guanine over Adenine as Substrate?
Baik, et al. J. Am. Chem. Soc., 2003, 125, 14082-14092- Publication
- Sep 8, 2015
A Structure-Based Model for Predicting Serum Albumin Binding
Lexa, et al. PLoS ONE, 2014, 9(4), e93323Case Studies
Events
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European Colloquium on Inorganic Reaction Mechanisms
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CAMX 2024
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Publications
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OPLS5: Addition of polarizability and improved treatment of metals
Damm, et al. ChemRxiv, 2024- Publication
- Aug 26, 2024
Accurate physics-based prediction of binding affinities of RNA and DNA targeting ligands
Abramyan, et al. ChemRxiv, 2024, Preprint- Publication
- Aug 7, 2024
Robust prediction of relative binding energies for protein-protein complex mutations using free energy perturbation calculations
Sampson JM, et al. Journal of Molecular Biology, 2024Webinars
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Computationally-Guided Drug Formulation Webinar Series
Join us this fall for Schrödinger’s Drug Formulation Webinar Series – five webinars in which we will explore how the latest computational modeling tools are impacting the various steps in the pharmaceutical formulation process.
- Sep 18, 2024
Schrödinger デジタル創薬セミナー: Into the Clinic~計算化学がもたらす創薬プロセスの変貌~第12回
Accelerated In silico Discovery of SGR-1505: a Potent MALT1 Allosteric Inhibitor for the Treatment of Mature B-cell Malignancies
- Sep 12, 2024
Accelerated in silico discovery of SGR-1505: A potent MALT1 allosteric inhibitor for the treatment of mature B-cell malignancies
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