New Computational Tools for 21st Century Chemistry

The Computational Chemistry GRC has been held biennially since 1986, with chairs alternating between academia and industry. The conference draws a mix of participants from industry, academia, and government covering the full spectrum of computational chemistry -- from ab initio quantum chemistry and quantum dynamics through classical simulation of liquids, biopolymers and materials to docking, virtual screening, and cheminformatics. The 2008 Conference will keep to the traditional GRC format: talks and posters will focus on new, unpublished work; extensive time will be set aside for discussion; and poster sessions will allow participants to show their work and discuss it in detail.

The 2008 conference program will focus on new computational chemistry methods for industrial applications in drug discovery, materials science, and nanotechnology. In addition to general sections on quantum mechanics (topics such as dispersion and local hybrid methods in DFT), classical simulation (focusing on sampling methods and free energy calculations), and cheminformatics, special sections are planned for “Physical Methods in Docking”, “Open Boundary Multiscale Modelling” and “Biomolecular Electrostatics”.