Web Directory

» 3D PNP Solver
   Provides a tool that solves Poisson-Nernst-Planck equations in 3D using finite difference method. Software can be downloaded as Matlab/Octave sources or used as a web service.
   http://79.110.196.156/3dpnp/3dpnpsolver.html

» Basis Set Exchange (BSE)
   Provides a web-based user interface for downloading and uploading Gaussian-type basis sets, including effective core potentials.
   https://bse.pnl.gov/bse

» Cambridge University Silicon Graphics Teaching Laboratory
   An outline of a course in computational chemistry. Includes exercises in conformational search, molecular dynamics, visualization, and databases.
   http://www.ch.cam.ac.uk/cil/SGTL/

» Centre for Molecular Modeling
   Provides several tutorials related to molecular modeling, directory of software and links to databases.
   http://cmm.info.nih.gov/modeling/

» Chemical Aid
   Periodic table, element information, glossary and tools.
   http://www.chemicalaid.com/

» Computational Chemistry Comparison and Benchmark Database
   NIST database of small molecules with well established heat of formation, including results from many computational methods, including semiempirical and ab initio with various basis sets.
   http://srdata.nist.gov/cccbdb/Default.htm

» Computational Chemistry List
   A resource for computational chemists. Discussions on chemistry software, data, conferences, jobs, quantum chemistry, molecular mechanics, molecular dynamics, QSAR, molecular graphics, molecular modeling, and associated archives
   http://www.ccl.net/chemistry/

» Computational Chemistry and Organic Synthesis
   A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states.
   http://www.cmbi.ru.nl/tutorials/cheminf/mopac/comp.html

» MathMol
   Provides students, teachers and researchers the basic concepts in mathematics and their connection to molecular modeling. Links to Software, 3D libraries and tutorials.
   http://www.nyu.edu/pages/mathmol/

» Molecular Docking Web
   Protein-ligand Docking, structures, bioinformatics, computational chemistry, and drug design resources.
   http://www.scripps.edu/mb/olson/people/gmm/

» Molecular Modeling for Organic Chemistry
   Summary of lecture course which aims to introduce the hierarchy of computational modeling methods used in Organic Chemistry. Links to background and supplemental information.
   http://www.ch.ic.ac.uk/local/organic/mod/

» QSAR World
   Includes brief introductions to concepts in Quantitative Structure Activity Relationship modeling as well as links to relevant literature
   http://www.qsarworld.com/