Science: Chemistry: Computational: Research Groups: Page 2

Structure and properties of proteins, nucleic acids, and their complexes. Investigations probe the sources of stability and specificity that drive folding and binding events of macromolecules. (Massachusetts Institute of Technology)

Molecular mechanics, particularly the MM2, MM3, and MM4 force fields. (University of Georgia)

Development and application of molecular orbital methods, particularly semiempirical methods and the VAMP program. (Erlangen University)

Automated design and discovery of novel pharmaceuticals using semi-supervised learning in large molecular databases. Ab initio methods, data mining, and QSAR. (Rensselaer Polytechnic Institute)

Computer modeling of the structure and dynamics of proteins and nucleic acids. (Scripps Research Institute).

Ab initio, density functional and semiempirical methods; QM/MM simulations. (Max Planck Institute for Bioinorganic Chemistry)

Computer-assisted methods for investigating relationships linking molecular structures of organic compounds with their physicochemical properties or biological activities. (Penn State University)

Quantum Monte Carlo studies of the electronic structure of atoms and small molecules (University of California at Berkeley).

Molecular dynamics simulations of biomolecular systems. (ETH Hnggerberg)

Computer-representation of chemical structures and reactions. Simulation of chemical reactions and synthesis design. Calculation of fundamental physicochemical effects. Methods for the discovery and optimization of lead structures. Simulation and analysis of spectra. (University of Erlangen-Nrnberg)

Density functional theory: DFT and TDDFT, nanotubes, clusters, biological molecules (photoreceptors), electronic structure calculation, molecular dynamics, phonons and Raman spectra as well as transport in molecular devices.

Electronic structure theory. Development and application of methods for describing the dynamics of molecules in gas and condensed phases.

Simulations of biochemical reactions in solution, in proteins, and at membrane interfaces through statistical and quantum mechanics (University of California at San Diego).

Molecular reaction dynamics in condensed phases; simulations of biomolecules (Hebrew University, Jerusalem).

Theoretical studies of biomolecules (The Hebrew University of Jerusalem).

Quantum mechanics of highly anharmonic, weakly bound systems; theoretical studies of adsorbates on ice surfaces (Hebrew University, Jerusalem).