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Computational Chemistry Software

AEA Technology
Software packages and databases designed for applications in thermodynamics, chemical kinetics, phase transitions, and chemical equilibria.

AMBER
Assisted Model Building with Energy Refinement. Allows macromolecular simulations.

AMMP
Molecular mechanics and dynamics program for macromolecules.

AM Technologies
Galaxy software provides conformational analysis of organic compounds.

ANTAS
Computational chemistry tutorials, software, and software manuals available. From the University of Sassari.

ArgusLab
Molecular modeling and quantum mechanical calculations.

Biomolecular Structure and Modelling
Software collection provided by University College London.

ChemInnovation
Drawing, molecular modeling, and animation software.

CMC Modeling Guide
Concepts in molecular modeling and pertinent software usage. From Ed E. Moret, Utrecht University.

Computational Biology Tools
Software packages align, fold, and analyze protein and peptide sequences. From Cornell University.

EduSoft
QSAR analysis, Molconn-Z. Binding affinities, HASL.

Exorga
Designers of molecular modeling software.

EyeChem
Molecular modeling software from Omer Casher, Imperial College.

GAMESS
General Atomic and Molecular Electronic Structure System. Ab initio quantum chemistry software.

Gaussian
Calculations for quantum chemistry. Software and teaching examples.

Hypercube
Manufactures of HyperChem, a molecular modeling program.

MacroModel
Calculates molecular energies and geometries. From W. Clark Still, Columbia University.

Molden
Output of  molecular densities from ab initio packages GAMESS and Gaussian.

Molecular Simulations
Distributors of molecular modeling and molecular biology software.

NIST XSenkplot
Interactive chemical kinetics simulator for silicon hydrides and fluorinated hydrocarbons. From National Institute of Standards and Technology, Reacting Flows Group.

OpenMol
Electronic structure and property calculations with graphical interface.

Oxford Molecular
Molecular modeling tools and bio- and cheminformatics software.

Parallel Computational Chemistry Software
Carbon nanotube simulation studies. From the Numerical Aerospace Simulation Facility at NASA Ames Research Center.

Ponder, Jay
Modeling tertiary structure of proteins. From Washington University School of Medicine.

Q-Chem
Ab initio quantum chemistry software.

Schrödinger, Inc.
Quantum chemistry and computational chemistry programs available for conformer search and structure-function predictions.

SiliconGraphics
Molecular modeling, bioinformatics, available for SiliconGraphics systems.

Spin Up
Software and hardware offerings are applicable to graphics, molecular biology, molecular modeling, and spectroscopy.

Umetrics
Software (such as MODDE and SIMCA) for experimental design, analysis, and modeling.

Wavefunction, Inc.
Desktop molecular modeling and computation tool.

WinMOPAC
Predicts properties of molecules and their reactions. From Fujitsu Laboratories.