- Publication
- Sep 8, 2015
A Computational Approach to Enzyme Design: Predicting ‘-Aminotransferase Catalytic Activity Using Docking and MM-GBSA Scoring
Sirin, et al. J. Chem. Inf. Model., 2014, 54(8), 2334-2346- Publication
- Sep 8, 2015
How Iron-containing Proteins Control Dioxygen Chemistry: A Detailed Atomic Level Description via Accurate Quantum Chemical and Mixed Quantum Mechanics/Molecular Mechanics Calculations
Friesner, et al. Coordination Chemistry Reviews, 2003, 238-239, 267-290- Publication
- Sep 8, 2015
Physics-Based Enzyme Design: Predicting Binding Affinity and Catalytic Activity
Sirin, et al. Proteins, 2014, 82(12), 3397-409- 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
Latest insights from Extrapolations blog
With FEP+, “The Experiment is the Limit.”
Over the past century, small molecule drugs have represented the dominant modality in drug research, enabling medical breakthroughs that have saved countless lives.
Tackling Drug Solubility: AbbVie and Schrödinger Collaborate to Advance Accurate Prediction Methods
The complexity and size of drug candidates has grown in recent years as scientists pursue novel targets once considered undruggable.
Blog
Can AlphaFold Models be Used for Structure-Based Drug Design? A Perspective Two Years In
We recently sat down with Edward Miller, Senior Director of Protein Structure Modeling at Schrödinger, to discuss his experience using AlphaFold models for SBDD.
Training & Resources
Online certification courses
Level up your skill set with hands-on, online molecular modeling courses. These self-paced courses cover a range of scientific topics and include access to Schrödinger software and support.
Free learning resources
Learn how to deploy the technology and best practices of Schrödinger software for your project success. Find training resources, tutorials, quick start guides, videos, and more.
Other Resources