Prime

A powerful and innovative solution for accurate protein structure prediction

Prime

Overview

Prime is a fully-integrated protein structure prediction solution that incorporates homology modeling and fold recognition into a single solution. Prime includes an intuitive step-by-step interface that takes users through the workflow of structure prediction by supplying helpful default settings for each stage of the process.

Webinars

Discover how Schrödinger technology is being used to solve real-world research challenges.

Homology modeling with the Schrödinger Biologics Suite

Antibody modeling with the Schrödinger Platform

Key Capabilities

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Refine experimental structures obtained through X-ray crystallography, NMR or Cryo-EM for accurate and detailed starting points for subsequent simulations
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Accurately predict protein structures from sequence to obtain a high-quality model when an experimental structure is not available 
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Predict and refine side chain positions to create a complete, all-atom protein mode. 
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Predict membrane permeability and conformations of macrocycles
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Rapidly calculate energetics system of interest using MM-GBSA
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Benefit from an intuitive step-by-step interface that takes users through the full workflow of structure prediction 
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Create backbone models for early structural investigations or functional annotation in cases of low- or no-sequence identity
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Rapidly scan thousands of protein mutations, with tight integration to FEP+ that allows for an accurate and thorough screening cascade for protein optimization.

Documentation & Tutorials

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

Life Science
Re-scoring Docked Ligands with MM-GBSA

Optimize binding poses and re-score results of a small virtual screen

Life Science
Approximating Protein Flexibility without Molecular Dynamics

Soften potentials in Glide and run induced-fit docking for side chain conformational changes and loop refinement.

Life Science
Disulfide Bond Engineering

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

Life Science
Protein Preparation Workflow
Life Science
Drug Development with Macrocycles

Sampling, docking, and lead optimization of macrocycles.

Life Science
Small Molecule Membrane Permeability

Predict the membrane permeability of a series of small molecules.

Life Science
Covalent Docking for Virtual Screening and Pose Prediction

Dock a set of ligands that bind covalently to the receptor, using predefined or custom reaction chemistry.

Related Products

Learn more about the related 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

FEP+

High-performance free energy calculations for drug discovery

Membrane Permeability

Physics-based solution for rapid and accurate prediction of passive membrane permeability

PrimeX

Comprehensive package for accurate protein crystal structure refinement

Publications

Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.

Materials Science
Evaluating the Binding Potential and Stability of Drug-like Compounds with the Monkeypox Virus VP39 Protein Using Molecular Dynamics Simulations and Free Energy Analysis
Life Science
FEP augmentation as a means to solve data paucity problems for machine learning in chemical biology
Materials Science
Skin anti-aging potentials of phytochemicals from peperomia pellucida against selected metalloproteinase targets: An in silico approach
Life Science
A novel method for in silico assessment of Methionine oxidation risk in monoclonal antibodies: Improvement over the 2-shell model
Life Science
Target-template relationships in protein structure prediction and their effect on the accuracy of thermostability calculations
Life Science
A Descriptor Set for Quantitative Structure-Property Relationship Prediction in Biologics
Life Science
Accurate Prediction of Protein Thermodynamic Stability Changes upon Residue Mutation using Free Energy Perturbation
Life Science
A Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding
Life Science
An engineered antibody fragment targeting mutant β-catenin via major histocompatibility complex I neoantigen presentation
Life Science
Disulfide Bond Engineering of an Endoglucanase from Penicillium verruculosum to Improve Its Thermostability

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.

Tutorials

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.