Free learning resources

• Tutorial

Modeling Receptor Binding in an Olfactory Protein

Learn how to prepare structures for docking and create a protein mutation by modeling an olfactory receptor.

• Documentation

WaterMap

Efficiently converged MD simulations are run with explicit water molecules, and resultant trajectories are analyzed to cluster hydration sites.

• Documentation

SiteMap

Identify binding sites, including allosteric binding sites and protein-protein interfaces, and evaluate their druggability.

• Documentation

Shape Screening

A ligand-based workflow for efficiently screening ultra-large purchasable or synthesizable compound libraries.

• Documentation

QSite

A multi-scale simulation tool that utilizes the QM/MM method, which combines the principles of quantum mechanics and molecular mechanics.

• Documentation

QikProp

An advanced tool for predicting pharmacokinetic and physicochemical (ADME) properties of small organic molecules based on the full 3D molecular structure.

PyMOL

High quality visual representations of molecular structures for visualizing, analyzing, exploring and understanding three dimensional structures of proteins, nucleic acids and other molecules, allowing researchers to analyze and interpret complex biological data.

• Documentation

PrimeX

An advanced tool to facilitate protein crystal structure refinement and produces accurate structures more compatible with computational chemistry applications than those produced by other protein refinement programs.

• Documentation

Prime

A fully-integrated protein structure prediction solution that incorporates homology modeling and fold recognition into a single solution.

• Documentation

PIPER

A state-of-the-art protein-protein docking program.