MATLAB provides a robust environment for molecular discovery and computational chemistry. You can import, visualize, and analyze chemical structures and data sets with advanced cheminformatics, artificial intelligence (AI), and quantum chemistry tools. Python® interoperability lets you integrate RDKit, Psi4, VASP, LAMMPS, and other libraries for complete workflows in drug design, property prediction, molecular simulations, and electronic structure analysis.
With MATLAB and Simulink, you can:
- Import, visualize, and partition large molecular data sets (SDF, SMILES, CSV, and more)
- Compute molecular fingerprints and perform similarity analysis with workflows using MATLAB and RDKit workflows
- Leverage GPU acceleration for large-scale clustering and similarity calculations
- Integrate quantum chemistry calculations (DFT, molecular dynamics, and electronic properties) using third-party tools
- Automate workflows and combine cheminformatics, AI, and computational chemistry for research
- Share reproducible scripts and interactive apps for collaboration and education
MATLAB and RDKit Cheminformatics
Import, visualize, and partition molecular datasets in MATLAB to streamline your cheminformatics workflows using MATLAB with RDKit.
Density Functional Theory
Enhance your teaching of Density Functional Theory (DFT) with MATLAB. Access ready-to-use tools for demonstrations, quantum calculations, and interactive visualization.
MATLAB and Psi4 Molecular Dynamics Simulation Workflow
Run molecular dynamics and quantum chemistry simulations with Psi4 in MATLAB as an accessible way to explore computational chemistry workflows.
VASPLAB for MATLAB
Analyze and visualize VASP simulation results for computational chemistry using VASPLAB (community toolkit) for MATLAB.
Examples
Whole Body Physiologically-Based Pharmacokinetic (PBPK) Model
Model and simulate whole body PBPK pharmacokinetics using SimBiology.
Documentation
Products
Learn about the products used for molecular discovery applications.
