Associations Companies Electronic Structure Journals Molecular Dynamics

Molecular Mechanics Monte Carlo People Research Groups Structure and Image Repositories

» Australian Computational Chemistry Via the Internet Project    A set of web-based teaching modules as well as links to related sites.    http://www.chem.swin.edu.au/

» 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/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/

» 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

» Doubly Nudged Elastic Band Method    A framework for finding transition states based on the nudged elastic band method, balancing accuracy with efficiency.    http://www-wales.ch.cam.ac.uk/~sat39/DNEBtests/

» MatHub    Features current and background information about molecular modeling and informatics for chemistry and materials science.    http://www.mathub.com/

» 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/