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 Gaussian Basis Set Free download of many basis sets in different formats. Drug Design Laboratory, Milan University Molecular modeling resources, software and projects. Home of the programs Vega and BioDock. Relativistic Theory of Atoms and Molecules Searchable database of journal articles focusing largely (but not exclusively) on relativistic ab initio quantum chemical calculations. 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. Molecular Dynamics Contains an excellent primer for molecular dynamics with examples in Fortran, as well as some links. Computational Chemistry Toolkit A free resource for carrying out on-line semiempirical computational chemistry calculations based on the GAMESS programm package. 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. van Gunsteren, Wilfred F. Molecular dynamics simulations of biomolecular systems. Quantum Simulations of Complex Many-Body Systems: Lecture Notes From a 2002 conference sponsored by the John von Neumann Institute for Computing. |