Chemistry

European Symposium on Atomic Spectrometry 2010 European Symposium on Atomic Spectrometry 2010- ESAS 2010 will be held in Wroclaw, Poland from September 5-8, 2010. Information about the conference, registration and important da… 30th International Symposium on Free Radicals 30th International Symposium on Free Radicals- This symposium will be held in Savonlinna, Finland from 25th July - 30th July, 2009. Fibroblast Growth Factors and Their Receptors: A Kinemage Collection Fibroblast Growth Factors and Their Receptors: A Kinemage Collection- This site uses kinemages to highlight the structural features of FGF ligands and receptors. Java-enabled brow… Early Interactive Molecular Graphics Movie Gallery Early Interactive Molecular Graphics Movie Gallery- QuickTime versions of molecular animation sequences from the late 1960s and early 1970s, with an emphasis on biomacromolecules. Cambridge Cluster Database Cambridge Cluster Database- Low-energy configurations for atomic and molecular clusters bound by various potential energy functions. Images and Cartesian coordinates are supplied. Protein Data Bank Protein Data Bank- Three-dimensional structures of biological macromolecules. Also includes newsletters and a description of the Protein Data Bank file format. Merz, Jr., Kenneth M. 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… Case, David A. 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-dev… University of California, Irvine: Filipp Furche Group University of California, Irvine: Filipp Furche Group- Specializes in time dependent density functional theory and electronic structure theory developing the Turbomole quantum che… Drug Design Laboratory, Milan University Drug Design Laboratory, Milan University- Molecular modeling resources, software and projects. Home of the programs Vega and BioDock. Department of Theoretical Chemistry: Vrije Universiteit Amsterdam Department of Theoretical Chemistry: Vrije Universiteit Amsterdam- Density functional quantum chemistry, molecular response properties, and computational studies of chemisorption … Mike Towler Mike Towler- Research in computational electronic structure theory, particularly the quantum Monte Carlo method (University of Cambridge, UK). Clark, Tim Clark, Tim- Development and application of molecular orbital methods, particularly semi-empirical methods and the VAMP program. (Erlangen University) Lester, Jr., William A. Lester, Jr., William A.- Quantum Monte Carlo studies of the electronic structure of atoms and small molecules (University of California at Berkeley). Breneman, Curt M. 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. (… Aspuru-Guzik, Alan Aspuru-Guzik, Alan- Studies the connections between quantum computation and chemistry, theoretical studies of renewable energy materials, and method development for density functi… Houk, Kendall N Houk, Kendall N- Quantum mechanical methods to study organic reactions, organic catalysts, host-guest systems and reactive intermediates (University of California, Los Angeles). NIH Center for Molecular Modeling NIH Center for Molecular Modeling- Supplier of molecular modeling resources and expertise to the NIH research community. Development and application of theoretical and computation… Elber, Ron Elber, Ron- Theoretical studies of biomolecular structure and dynamics (Hebrew University Jerusalem). Kosloff, Ronnie Kosloff, Ronnie- Quantum molecular dynamics with a particular focus on coherent control and photochemistry in condensed phases (Hebrew University, Jerusalem). Sherrill, C. David Sherrill, C. David- Ab initio and density functional quantum chemistry (Georgia Institute of Technology). Buch, Victoria Buch, Victoria- Quantum mechanics of highly anharmonic, weakly bound systems; theoretical studies of adsorbates on ice surfaces (Hebrew University, Jerusalem). Ben-Shaul, Avinoam Ben-Shaul, Avinoam- Theoretical studies of biomolecules (The Hebrew University of Jerusalem). Agmon, Noam Agmon, Noam- Molecular reaction dynamics in condensed phases; simulations of biomolecules (Hebrew University, Jerusalem). McCammon, J. Andrew McCammon, J. Andrew- Simulations of biochemical reactions in solution, in proteins, and at membrane interfaces through statistical and quantum mechanics (University of California … Gasteiger Group Gasteiger Group- Computer-representation of chemical structures and reactions. Simulation of chemical reactions and synthesis design. Calculation of fundamental physicochemical ef… van Gunsteren, Wilfred F. van Gunsteren, Wilfred F.- Molecular dynamics simulations of biomolecular systems. (ETH Hönggerberg) Jurs, Peters C. Jurs, Peters C.- Computer-assisted methods for investigating relationships linking molecular structures of organic compounds with their physicochemical properties or biological ac… Tidor, Bruce Tidor, Bruce- Structure and properties of proteins, nucleic acids, and their complexes. Investigations probe the sources of stability and specificity that drive folding and bindin… Jorgensen, William L. Jorgensen, William L.- Studies of organic reactions in solution and in enzymes using Monte Carlo and semiempirical QM/MM simulations. (Yale University) Truhlar, Donald G. Truhlar, Donald G.- Potential energy surfaces for chemical reaction dynamics; transition state theory with an emphasis on isotope effects and tunneling corrections. Schlegel Group Schlegel Group- Computational chemistry. Theoretical Chemistry Group, University of Oslo Theoretical Chemistry Group, University of Oslo- Ab initio quantum chemistry, molecular response properties, and explicitly correlated electronic wavefunctions. Theoretical Chemistry Division, Royal Institute of Technology (KTH), Sweden Theoretical Chemistry Division, Royal Institute of Technology (KTH), Sweden- Ab initio quantum chemistry, molecular response properties, and nonlinear optical properties. Cambridge Centre for Computational Chemistry Cambridge Centre for Computational Chemistry- Condensed matter science, surface science and statistical mechanics of complex and disordered systems. Gupta, Vineet Gupta, Vineet- Research interests in computational chemistry and molecular modeling and their application to biological macromolecules. Includes research profile and publications. Kosenkov, Dmytro Kosenkov, Dmytro- Developing ab initio based quantum chemical and multiscale methods for simulations of chemical and biological processes. Includes descriptions of research, a lis… Ercolessi, Furio Ercolessi, Furio- Includes a primer on molecular dynamics simulations, course material (in Italian), information on the MDBNCH benchmark for molecular dynamics codes, and links to… Chihaia, Viorel Chihaia, Viorel- Atomic scale simulation through Hartree-Fock and density functional theories. Curriculum vitae, projects, publications, and software. Constans, Pere Constans, Pere- Molecular similarity theory, quantum chemistry, and numerical algorithms. Case, Fiona Case, Fiona- Molecular modeling of surfactants and polymers with an industrial focus. Zapalowski, Michal Zapalowski, Michal- Computer research of ionic solutions, radicals and biologically important molecules by classical and quantum mechanical modeling. Patchkovskii, Serguei Patchkovskii, Serguei- Theoretical and physical chemistry, semiempirical molecular orbital methods. Stone, Anthony 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 accur… Znamenskiy, Vasiliy S. Znamenskiy, Vasiliy S.- Molecular dynamics simulations of condensed phases, with an emphasis on ionic liquids. Pyykkö, Pekka Pyykkö, Pekka- Ab initio quantum chemistry with a particular focus on relativistic calculations; nuclear quadrupole moments. Bayat, Hanif Bayat, Hanif- PhD candidate in the area of theoretical chemical physics at University of Toronto. Includes previous and current academical projects and works. Monte Carlo Simulation Monte Carlo Simulation- Explains how Monte Carlo simulation works and offers GoldSim, a tool for visualizing and dynamically simulating nearly any kind of physical, financial or o… Frontiers in Fermion Quantum Monte Carlo Frontiers in Fermion Quantum Monte Carlo- Lecture notes from a 1999 conference. Center for Molecular Modeling Center for Molecular Modeling- Part of the Division of Computational Bioscience (DCB/CIT) of the National Institutes of Health. Research involves the development and application o…