Cambridge Centre for Computational Chemistry - Condensed matter science, surface science and statistical mechanics of complex and disordered systems. Theoretical Chemistry Division, Royal Institute of Technology (KTH), Sweden - Ab initio quantum chemistry, molecular response properties, and nonlinear optical properties. Theoretical Chemistry Group, University of Oslo - Ab initio quantum chemistry, molecular response properties, and explicitly correlated electronic wavefunctions. Schlegel Group - Computational chemistry. Truhlar, Donald G. - Potential energy surfaces for chemical reaction dynamics; transition state theory with an emphasis on isotope effects and tunneling corrections. Jorgensen, William L. - Studies of organic reactions in solution and in enzymes using Monte Carlo and semiempirical QM/MM simulations. (Yale University) Tidor, Bruce - 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) Jurs, Peters C. - Computer-assisted methods for investigating relationships linking molecular structures of organic compounds with their physicochemical properties or biological activities. (Penn State University) van Gunsteren, Wilfred F. - Molecular dynamics simulations of biomolecular systems. (ETH Hönggerberg) Gasteiger Group - 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-Nürnberg) 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). Agmon, Noam - Molecular reaction dynamics in condensed phases; simulations of biomolecules (Hebrew University, Jerusalem). Ben-Shaul, Avinoam - Theoretical studies of biomolecules (The Hebrew University of Jerusalem). Buch, Victoria - Quantum mechanics of highly anharmonic, weakly bound systems; theoretical studies of adsorbates on ice surfaces (Hebrew University, Jerusalem). Sherrill, C. David - Ab initio and density functional quantum chemistry (Georgia Institute of Technology). Kosloff, Ronnie - Quantum molecular dynamics with a particular focus on coherent control and photochemistry in condensed phases (Hebrew University, Jerusalem). Elber, Ron - Theoretical studies of biomolecular structure and dynamics (Hebrew University Jerusalem). NIH Center for Molecular Modeling - Supplier of molecular modeling resources and expertise to the NIH research community. Development and application of theoretical and computational methodologies, from ab initio calculations of small organic molecules to molecular mechanics simulations of macromolecular systems. Houk, Kendall N - Quantum mechanical methods to study organic reactions, organic catalysts, host-guest systems and reactive intermediates (University of California, Los Angeles). Aspuru-Guzik, Alan - Studies the connections between quantum computation and chemistry, theoretical studies of renewable energy materials, and method development for density functional theory and quantum Monte Carlo (Harvard University). Breneman, Curt M. - 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) Lester, Jr., William A. - Quantum Monte Carlo studies of the electronic structure of atoms and small molecules (University of California at Berkeley). Clark, Tim - Development and application of molecular orbital methods, particularly semi-empirical methods and the VAMP program. (Erlangen University) Mike Towler - Research in computational electronic structure theory, particularly the quantum Monte Carlo method (University of Cambridge, UK). Department of Theoretical Chemistry: Vrije Universiteit Amsterdam - Density functional quantum chemistry, molecular response properties, and computational studies of chemisorption and catalysis. Drug Design Laboratory, Milan University - Molecular modeling resources, software and projects. Home of the programs Vega and BioDock. University of California, Irvine: Filipp Furche Group - Specializes in time dependent density functional theory and electronic structure theory developing the Turbomole quantum chemistry code. Case, David A. - Computer modeling of the structure and dynamics of proteins and nucleic acids. Includes descriptions of his group's research and software that his group has co-developed. (Rutgers University). Merz, Jr., Kenneth M. - Theoretical studies of biomolecules including the development of the AMBER force field and methods for studying protein-ligand binding. Includes description of research and members of the group. (Michigan State University).