This list is not intended to be a definitive list of chemistry pages on the web, but rather to provide links to some of the more most useful sites on the Web.
Please let us know of any changes or suggestions for this list.
The resources are divided into:
The Free University, Berlin Chemistry Index (very comprehensive)
The Yahoo Chemistry Index
Links for Chemists; University of Liverpool including World Wide Web Virtual Library: Chemistry
The Information Retrieval in Chemistry
The SDSU Chemistry Information Reference
Silicon Graphics' Chemistry and Biological Sciences resources
WebElements - The periodic table via WWW
Network Science - an electronic journal for those in the chemical, pharmaceutical and biotechnology industries
A guide to implementing Chemical MIME
YARLYet An other Resource List
Teaching guide X-ray diffraction
Centre for Molecular and Biomolecular Informatics
Global Instructional Chemistry
Quantum Chemistry Lecture Notes
Instructional Software for Chemistry - Educational resources for computer-aided chemistry teaching
The Journal of Chemical Education
Mike Colvin's Quantum Chemistry Class
Martindale's: Chemistry The "virtual" - chemistry center
NCSA Computational Chemistry Software Packages
The Principles of Protein Structure course
The Silicon Graphics Teaching Laboratory
Uniserve - Australian Science Teaching Resource
1996 Chemistry Education Conference; New Initiatives in Chemical Education.
ACS Division of Physical Chemistry
Richard Bader's Theory of Atoms and Molecules.
Biocomputing and Molecular Modelling at the University of Zurich
David Sherill's Brief Review of Elementary Quantum Chemistry
The CCL Computational Chemistry List home page
The CCL Computational Chemistry Mailing List
The CCL Computational Chemistry Archives
The CCL Computational Chemistry related sites list
CML Chemical Markup Language
Computational chemistry at CSC (Finland)
The EMSL Gaussian Basis Set order form
Computation, Computers and Mathematics projects at Sandia National Laboratories
Mike Colvin's on-line ab initio quantum chemistry laboratory
NCSA Computational Chemistry Group
QCPE Quantum Chemistry Program Exchange
"Relativistic Theory of Atoms and Molecules I-II" database
Reviews in Computational Chemistry
Richard Rothwell's home page - molecular and molecular orbital graphics
David Young's selected Topics in Computational Chemistry
The University of Georgia's Center for Computational Quantum Chemistry
World Association of Theoretical Organic Chemists (WATOC)
Mathematical Challenges from Theoretical/Computational Chemistry
Practical Exercises in Quantum Chemistry at ETH Zürich
Quantum Theory Project; An Institute for Theory and Computation in Molecular and Material Sciences.
Informal Collaboration for Computational Chemistry Software Design and Reuse
The Cambridge Crystallographic Data Centre
Computational Biochemistry Research Group in Zurich Programs include AllAll (phylogenic trees), MultAlign etc
Concepts in Science through Molecular Modelling
EMBL The European Molecular Biology Laboratory
EMBL Scientific Computational Facilities and Services including BLAST, FASTA, DALI, PREDICTPROTEIN
The Journal of Computer-Aided Molecular Design
Journal of Molecular Modeling at Springer-Verlag and at the University of Erlangen
TMMeC The Molecular Modeling Electronic Conference; a Peer reviewed web chemistry journal
MathMol: What is Molecular Modelling?
NAB - The Nucleic Acid Builder
Center for Molecular Modeling at NIH
Protein Science - the electronic journal of the Protein Society
Protein Sequence Analysis and Structure Prediction at BMERC
The UCSF Computer Graphics Laboratory
University of Reading, Chemistry Department - Computational Chemistry and Modelling Group
ACES II Advanced Concepts in Electronic Structure
ADF Amsterdam Density Functional program
ALP-vibro Animation of the normal modes of molecular vibrations from Gaussian 98 calculations
AMBER - Molecular simulation programs
ATMOL an ab initio program
AutoDock Automated Docking of Flexible Ligands to Macromolecules
Babel - file format converter (ftp site) at CCL and Babel Home Page
Biochemical Algorithms Library Biochemical Algorithms Library
Biomer a Java-based, on-line biomolecular modeling package
Bodil ; biomolecular visualization and modeling
BOSS Biochemical and Organic Simulation System
CACTVS A Chemistry Algorithm Development Environment
CADCOM molecular modeling for the bench chemist
CADPAC -- The Cambridge Analytic Derivatives Package
CambridgeSoft Corporation (ChemDraw etc)
CAMO Software: specialises in multivariate data analysis software, in particular Unscrambler
Chem3D from CambridgeSoft
Chemistry, biochemistry and biotechnology software for Silicon Graphics computers
Chemistry software from the Australian Chemistry Network
ChemViz Chemistry Visualization program at NCSA
Cn3D See in Three-Dee for the Macintosh
COLUMBUS general ab initio electronic structure calculations
COSMO-RS computational chemistry software for problems of solvation and the liquid phase
CPMD Car-Parrinello ab-initio molecular dynamics
CRUNCH Computaional Resources for Understanding Chemistry
CRYSTAL - ab initio electronic structure calculations on periodic systems.
CrystalMaker Real-time crystallography for personal computers
DALTON; Program for ab initio calculation of molecular properties by SCF, MP2 and MCSCF.
Deep View Swiss-Pdb Viewer
DeFT - A gaussian density
functional program. An old version (1995) available via ftp from
The
Computational Chemistry Archive. Linux compilation details
from Valentin
Ananikov
DINO ; a realtime 3D visualization program for structural biology data
DOCK docking molecules
EASY-FIT parameter estimation (data fitting, system identification, nonlinear regression)
EHT Extended Huckel Theory
Equipotential Surfaces and E Lines Equipotential Surfaces
EyeChem - Explorer modules for molecular modelling
ExPASy Access Swiss-Model Automated Protein Modelling Server, Prosite databases etc
FlexX automatic prediction of receptor-ligand interactions
Fungimol An extensible system for designing atomic-scale objects
GAMESS (US) - general ab initio program
GAMESS (UK) - general ab initio program; not the same program as above.
GAP (Geometric analysis programs)
Garlic free molecular visualization program
Gaussian: The Official Home Page
GDIS Display and manipulation of isolated molecules and periodic systems
Ghemical computational chemistry software package released under the GNU GPL
Golpe Generating Optimal Linear PLS Estimations for QSAR
gOpenMol - Graphics Interface to the OpenMol programs
GRAMM Global Range Molecular Matching
GRASP Graphical Representation and Analysis of Structural Properties
GROMACS Molecular Dynamics on Parallel Computers
GROMOS Dynamic Modelling of Molecular Systems
Gulp Simulation on 3D periodic solids, gas phase clusters and isolated defects
HASL Hypothetical Active Site Lattice method for 3D-QSAR
HBPLUS Hydrogen Bond Calculation Program
Huckel Calculator for WIndows 95 & NT
HYDRO calculation of hydrodynamic properties
HyperCube - HyperChem, ChemPlus and HyperNMR
Jmol An open Source molecule viewer and editor
JMV Java Molecular viewer
JSV Java Structure viewer
LAMMPS Large-scale Atomic/Molecular Massively Parallel Simulator
LigBuilder Building of ligands for drug design
LIGPLOT Program for automatically plotting protein-ligand interactions
Linux4Chemistry Chemistry Software available for use with Linux
MacroModel - Molecular Modelling
Mercury Crystal Structure Visualisation and Exploration
MDL Products - including Chime, ISIS/Draw and ISIS/Base
MOE Molecular Operating Environment
Mol2Mol - chemical file converter and geometry utilities
MolcasQuantum chemistry software at Lund University
MOLDEN visualization of molecular and electronic structure
MOLDRAW Molecules and crystals on a personal computer
Molecule for Macintosh which can also run on a PC using ARDI's Executor
The Molecular Modelling Toolkit
MolEdit an editor for quantum chemistry input files
MOLEKEL an interactive molecular graphics program in OpenGl
MOLGEN Structure generation. MolGen - Molecular modelling for PCs; available by ftp
MOLMOL a molecular graphics program
MolPOV a graphics file converter for POVRAY
MolPro an ab initio package by H.-J. Werner and P. J. Knowles
MoluCAD molecular modeling and visualization tool
MSI/Biosym Molecular Modelling Software
MOLSCAT - Quantum non-reactive molecular scattering program
Molscript - molecular graphics as Postscript files
MOLTRA Molecular Properties Optimization
MolView and Molview Lite - Molecular rendering for the Macintosh
Moviemol - the molecular animation program
MSI/Biosym home page - Molecular Modelling software
MOMIX Software for electron population and MO analysis
MultiSimplex - for rapid experimental optimization
NAB molecular manipulation language
NAMD A parallel, object-oriented molecular dynamics for large biomolecular systems
Open Babel an open source version of the Babel chemistry file translation program
OpenMol OpenMol Community
ORAC A molecular dynamics program to simulate solvated biomolecules
Oxford Molecular computer-aided chemistry and bioinformatics software
PEP Protein Electrostatics.
PMD - Parallel Molecular Dynamics which is archived at CCL
PCMODEL small molecule modeling program
PovChem Chemical Imaging using Persistence of Vision ray (POV-RAY) tracing
PovChem Combining chemistry and ray tracing
PredictProteinSequence analysis, and structure prediction
Prometheus Software for Molecular Design
PSIPRED Protein Structure prediction server
PSI 2.0 - Wavefunction Evaluator
PSI88 molecular orbital plotting package
Python source code for computational chemistry
PyMol A molecular graphics system with an embedded Python interpreter
QikProp predictions for physically-significant descriptors and pharmaceutically-relevant properties of neutral organic molecules
QSAR Builder QSAR and QSPR evaluation and analysis
Rasmol - Molecular visualisation program:
Raster3D - 3D molecular graphics generator
Re_View - Dynamic reaction data visualization and analysis tool
Ribbons Ribbon Diagrams to show protein structure
Schrödinger Inc. - Electronic structure software
SciAn Scientific Visualization and Animation for Silicon Graphics workstations
SCULPT; molecular modeling system
SimChemistry molecular dynamics simulation for chemistry teaching
Software Reviews from the CTI Centre for Chemistry
SOLPRO prediction of Solution Properties of rigid macromolecules and bioparticles
SPROUT de novo ligand design
STALK, A Molecular Docking System
Swiss-Pdb Viewer also known as Deep View
Steric: A program to calculate molecular steric effects
TINKER package for molecular mechanics and dynamics
TOPOS geometrical and topological analysis of crystal structures
TransCube, TransFreq, Molnf Programs for visualising Gaussian 94 output and Scientific Visualisation
SYBYL - software from Tripos
TURBOLMOL ab initio electronic structure calculations -mainly on the SCF level of theory
Unisoft A Program Package for Lattice-Dynamical Investigations
UPACK construction of crystal structures
VEGA Molecular Software package
Viseur visualize G Protein-Coupled Receptors
Wavefunction Inc. - makers of Spartan, etc.
WHAT IF protein structure analysis program
UNICHEM molecular modeling package
VIEWMOL graphical front end for some quantum chemical and molecular modelling programmes
VOLSURF 2D molecular descriptors from 3D interaction energy grid maps
VMD - Visual Molecular Dynamics
WebMO World Wide Web-based interface to computational chemistry packages
XMakemol a program for viewing and manipulating atomic/molecular systems
XmMol an X11 macromolecular visualization and modeling tool
XMol - An X Windows-based molecule rendering and animation package
ZoomSeq Sequence based display and analysis features for VMD using TCL
Chemical Java - Examples and Tutorials
Java applet for structure viewingJava Structure Viewer
Java molecular modelling example #1
Java molecular modelling example #2
Java molecular modelling example #3
Java crystals and software from Steffen Weber
The Application of Java to Chemistry
Indiana University Molecular Structure Center
Lennard-Jones Potential Java applet
Chemical examples of VRML (virtual reality)VRML in Chemistry at Darmstadt
Xtal-3d VRML 3D-visualisation
VRML A Crystallographer's Guide to Internet Tools and Resources
The Royal Australian Chemical Institute
The New Zealand Institute of Chemistry
The Annotated Australian Address Book
The Australian web site listing
The Little Aussie Web Wombat Australian Search Engine! - specifically for Australian Web Sites
ANU Bioinformatics hypermedia service
The four universities involved in the CAUT Computational Chemistry Project:
Northern Territory UniversitySwinburne University of Technology
The Victorian College of Pharmacy (Monash University)
The Numerical Algorithms Group
New Scientist: Planet Science
Virtual reality via the WWW - VRML at NCSA
The Best of the Web contest
Popular web browser home pages:
Are you having problems viewing graphics and movies?
Web search tools and General FTP Sites
Overview of chemical mailing lists
The CCL Computational Chemistry mailing list
bionet.biology.computationalScience newsgroups:
bionet.journals.content
bionet.molbio.embldatabank
bionet.software
bionet.software.sources
bionet.software.www
bionet.structural-nmr
bionet.xtallography
sci.answersDejaNews Research Service - a search engine for Usenet newsgroups.
sci.chem
sci.polymers
Note that the newsgroups will only be accessible if you have configured
your web browser to point to a NNTP news-server.
Need more help?? - here's more
information about configuring your web browser to access newsgroups.
Developed by Graeme Cross, maintained and updated by Margaret Wong.
If you have a correction, update or comment about any of the links here, use our URL update form or send e-mail to Margaret Wong.
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