- Import, analyze, and edit protein sequences, including quick sequence alignment and annotation with Multiple Sequence Viewer
- Create high-quality homology models from sequence using a fully automated workflow
- Perform structural refinement with Prime or equilibration via molecular dynamics with Desmond
- Predict high fidelity experimental binding poses with advanced, fully flexible docking
Enzyme Engineering
Capabilities for in silico enzyme design
Easily build 3D enzyme structures directly from sequence and understand substrate binding to the active site
Understand substrate binding to the active site
- Perform quick docking
- Predict high fidelity experimental binding poses with advanced, fully flexible docking
Improve kinetic performance and reactivity
- Gain valuable insights into reaction mechanism through quantum mechanics (QM) calculations
- Understand the transition state and reaction barriers
- Combine the accuracy of quantum mechanics with the speed of molecular mechanics (QM/MM)
Improve specificity, selectivity and substrate range
- Obtain accurate and efficient pKa predictions for titratable protein residues in complex interfaces or active sites using constant pH simulations
- Perform fast and quick residue mutation scan with residue scanning
- Engineer enzymes for thermostability, substrate selectivity and specificity with FEP+
Engineer enzymes with improved chemical and physical stability
- Identify chemically labile residues on the protein surface
- Accurately predict relative thermostability of mutational variants at elevated temperature
- Predict residue mutations best suited to mitigate chemical liabilities
- Predict aggregation propensity of surface residues of the enzyme
Design high-quality biologics with Schrödinger’s cutting-edge software
BioLuminate
Modeling environment for biologics discovery
LiveDesign
Collaborative digital biologics design and discovery lab
Featured Webinar
Key Products
Learn more about the key computational technologies available to progress your research projects.
IFD-MD
Accurate ligand binding mode prediction for novel chemical matter, for on-targets and off-targets
Jaguar
Quantum mechanics solution for rapid and accurate prediction of molecular structures and properties
Desmond
High-performance molecular dynamics (MD) engine providing high scalability, throughput, and scientific accuracy
Publications
Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.
A Computational Approach to Enzyme Design: Predicting ω-Aminotransferase Catalytic Activity Using Docking and MM-GBSA Scoring
Sirin, S. et al. J. Chem. Inf. Model. 2014, 54(8), 2334-2346
Physics-based enzyme design: Predicting binding affinity and catalytic activity
Sirin, S. et al. Proteins. 2014, 82(12), 3397-3409
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Research Services
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Support & Training
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