Computational

Our goal is to apply the principles of quantum mechanics and electronic structure theory to address problems in physical, organic, inorganic, and biological chemistry. High performance computers are used to solve the complex equations describing the system of interest, yielding predictions of structures, bonding, energetics, reactivity, and other physical properties

Science, Chemistry, Computational, Research Groups - McCammon, J. Andrew. Simulations of biochemical reactions in solution, in proteins, and at membrane interfaces through statistical and quantum mechanics (University of California at San Diego).

Science, Chemistry, Computational, Research Groups - van Gunsteren, Wilfred F.. Molecular dynamics simulations of biomolecular systems.

Science, Chemistry, Computational, People - Chihaia, Viorel. Atomic scale simulation through Hartree-Fock and density functional theories.

Science, Chemistry, Computational, People - Constans, Pere. Molecular similarity theory, quantum chemistry, and numerical algorithms.

Industrial polymer and surfactant science, computational chemistry, molecular modeling.

Science, Chemistry, Computational, People - Stone, Anthony. Adsorption on ionic crystal surfaces, the Orient program for calculating structures and properties of weakly-bound systems, and the development of simple but accurate methods for describing intermolecular forces.

Science, Chemistry, Computational, Molecular Dynamics - The Fritz Haber Center for Molecular Research. The primary objectives of the center are to support research in molecular dynamics and encourage cooperation between German and Israeli scientists.

Science, Chemistry, Computational, Molecular Dynamics - The MD Group. The MD Group is concerned with molecular and mesoscopic dynamics simulation studies of complex biomolecular systems such as biopolymers and lipid aggregates.

Software, Content, Screening compounds for New Drug Discovery research

National Service for Computational Chemistry wasset up to provide software, specialist consultation, computing resources and softwaretraining to support UK academics working in the fields of chemistry and materials science.

Science, Chemistry, Computational - Molecular Modeling. Links to information on chemical structures, graphics, slide shows, and modeling experiments.