Molecular Modeling Software

Molecular Mechanics

Quantum Chemistry

Intermolecular Interactions and Docking

Solid State and Surfaces simulations

  • Gulp Simulation on 3D periodic solids, gas phase clusters and isolated defects

Bioinformatics

Electron Scattering

  • MOLSCAT - Quantum non-reactive molecular scattering program

Electrostatics calculations

Benchmark for computational chemistry applications

Molecular visualization and editing

Molecular Surface Computations

Protein Structure Prediction and analysis 

Chemioinformatics 

Parallelization, IO and distributed programming in computational chemistry

  • CACTVS A Chemistry Algorithm Development Environment

Molecular format converters and other utilites

  • Babel Molecular Format conversion program, assignment of hybridization and more
  • CAMO Software: specialises in multivariate data analysis software, in particular Unscrambler
  • Mol2Mol - chemical file converter and geometry utilities
  • pyBabel overview- Python reimplementaion of some BABEL functionality
  • NAB molecular manipulation language

Other lists of computational software