Enzyme Engineering

Efficiently optimize enzymes using structure-based design

Efficiently optimize enzymes using structure-based design

Capabilities for in silico enzyme design

Easily build 3D enzyme structures directly from sequence and understand substrate binding to the active site

  • 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

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

Documentation & Tutorials

Get answers to common questions and learn best practices for using Schrödinger’s software.

Life Science Tutorial

Introduction to Protein Thermostability Prediction using Protein FEP+

Increase protein thermostability by filling a buried cavity through mutation with protein FEP+.

Life Science Tutorial

Disulfide Bond Engineering

Run cysteine scanning to identify residues that could be mutated to cysteine to improve thermal stability and facilitate crystallization

Life Science Tutorial

Introduction to BioLuminate and the Multiple Sequence Viewer/Editor

Prepare and visualize an enzyme, analyze the sequence for residue conservation, and build a homology model with the MSV.

Life Science Tutorial

Batch Homology Modeling Using the Multiple Sequence Viewer/Editor

Build multiple homology models using a single template with the MSV.

Key Products

Learn more about the key computational technologies available to progress your research projects.

BioLuminate

Comprehensive modeling platform for biologics discovery

LiveDesign

Your complete digital molecular design lab

Prime

A powerful and innovative solution for accurate protein structure prediction

Glide

Industry-leading ligand-receptor docking solution

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

Software and services to meet your organizational needs

Software Platform

Deploy digital drug discovery workflows using a comprehensive and user-friendly platform for molecular modeling, design, and collaboration.

Research Services

Leverage Schrödinger’s computational expertise and technology at scale to advance your projects through key stages in the drug discovery process.

Support & Training

Access expert support, educational materials, and training resources designed for both novice and experienced users.