Computational

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» ACS Division of Computers in Chemistry - A unit of the American Chemical Society. Includes newsletters, programs of past and future division meetings, and information on awards presented by the division.
» AIChE Computational Molecular Science and Engineering Forum - A unit of the American Institute of Chemical Engineers. Includes a listing of academic researchers and information on conferences sponsored or co-sponsored by the forum.
» Australian Computational Chemistry Via the Internet Project - A set of web-based teaching modules.
» CMM - Center for Molecular Modeling: Several tutorials related to molecular modeling, directory of software and links to databases.
» 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
» Computational Chemistry Resources - Directory of links related to computational chemistry. Offers several tutorials for understanding the basics of molecular structure and molecular modeling techniques.
» Computational Chemistry Toolkit - A free resource for carrying out on-line semiempirical computational chemistry calculations based on the GAMESS programm package.
» Computational Chemistry and Organic Synthesis - A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states.
» Drug Design Laboratory, Milan University - Molecular modeling resources, software and projects. Home of the programs Vega and BioDock.
» First Principles Research, Inc. - Research Theorists in Physics and Chemistry.
» Gaussian Basis Set - Free download of many basis sets in different formats.
» MatHub - Features current and background information about molecular modeling and informatics for chemistry and materials science.
» MathMol - Provides students, teachers and researchers the basic concepts in mathematics and their connection to molecular modeling. Links to Software, 3D libraries and tutorials.
» Merz Research Group - The Merz research group strives to understand the relationships between structure and function of biomolecules from a quantum mechanical standpoint.
» Molecular Dynamics - Contains an excellent primer for molecular dynamics with examples in Fortran, as well as some links.
» Molecular Modeling - Links to information on chemical structures, graphics, slide shows, and modeling experiments.
» Molecular Modeling Group (RSC) - One of the Specialist Interest Groups of the Royal Society of Chemistry. Links to research groups, meeting reports, software archives, selected articles.
» Molecular Modeling Heidelberg - Offers a number of free online services; focus is on carbohydrates.
» 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.
» Particle-Surface Resources on the Internet - Contrary to the title, also contains links to general molecular dynamics resources.
» Quantum Simulations of Complex Many-Body Systems: Lecture Notes - From a 2002 conference sponsored by the John von Neumann Institute for Computing.
» Quantum Simulations of Complex Many-Body Systems: Poster Presentations - From a 2002 conference sponsored by the John von Neumann Institute of Computing.
» Relativistic Theory of Atoms and Molecules - Searchable database of journal articles focusing largely (but not exclusively) on relativistic ab initio quantum chemical calculations.
» van Gunsteren, Wilfred F. - Molecular dynamics simulations of biomolecular systems.