AMBER Molecular Dynamics Software

Suite of programs for molecular dynamics simulations of proteins and nucleic acids

ASTRAL Modeling Tool (UFRJ)

Laboratório de Modelagem Molecular e softwares de engenharia química

AutoDock

AutoDock is a suite of automated docking tools. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure.

BIOVIA Materials Studio

Simulation environment for pharmaceutical, chemical, and materials modeling

CHARMM Molecular Simulation Program

Versatile molecular simulation program for macromolecules and chemical physics

Cresset Molecular Modeling Software

Computational chemistry and molecular modeling software solutions

Free molecular modeling packages.

Free modeling packages for PC and Mac, including Linux platforms

GAMESS: Open Source Quantum Chemistry Software | Ames Laboratory

GAMESS, or General Atomic and Molecular Electronic Structure System, is a general purpose electronic structure code for computational chemistry.

Gaussian Computational Chemistry Software

Electronic structure program used by chemists and chemical engineers

GROMACS Molecular Dynamics

High-performance molecular dynamics package for biomolecular simulation

High Ambiguity Driven biomolecular DOCKing

Computational Structural Biology group focusing on dissecting, understanding and predicting biomolecular interactions at the molecular level. Based on biochemical and/or biophysical information.

LAMMPS Molecular Dynamics Simulator

Classical molecular dynamics code for soft matter and solid-state materials

NAMD Scalable Molecular Dynamics

Parallel molecular dynamics code designed for high-performance simulation

Open Babel Chemical Toolbox

Chemical toolbox designed to speak the many languages of chemical data

ORCA Forum

Welcome to the official ORCA Forum. Find ORCA quantum chemistry software downloads, installation guides, support, discussions, and help from the community for computational chemistry research.

PyMOL Molecular Graphics System

Open-source molecular graphics software package for structural biology

Q-Chem 7 | Fast, Accurate, Robust Quantum Chemistry | Q-Chem

Q-Chem: Chemistry software, theoretical chemistry and quantum chemistry software for research, visualization, quantum calculation and molecular modeling

Quantum ESPRESSO Suite

Integrated suite of open-source computer codes for electronic-structure calculations

RDKit Open-Source Cheminformatics

Open-source cheminformatics and machine learning software toolset

Schrödinger Molecular Modeling Suite

Advanced computational chemistry suite for drug discovery and materials science

SwissDock

SwissDock is a web service that predicts the molecular interactions likely to occur between a target protein and a small molecule. On SwissDock 2, two docking methods can be used:Attracting Cavities 2.0 (AC) AutoDock Vina (Vina)

SYBYL-X Molecular Modeling Suite - Certara

Certara’s molecular modeling and simulation software platform, which includes the SYBYL-X suite, s

UCSF ChimeraX Molecule Visualization

Next-generation interactive visualization program for molecular structures

VMD Visual Molecular Dynamics

Molecular visualization program for displaying and analyzing 3D structures