Research Groups Computational Chemistry

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)

• Top/Science/Chemistry/Research Groups

• Rubio Group - Density functional theory: DFT and TDDFT, nanotubes, clusters, computational biological molecules research groups (photoreceptors), electronic structure calculation, molecular dynamics, computational phonons and Raman spectra research groups as well as transport computational in molecular devices.
• Essex, Jonathan - Molecular mechanics simulations of biologically relevant systems using chemistry Monte Carlo chemistry and molecular dynamics techniques (Southampton University).
• Schwerdtfeger, Peter - Ab initio quantum chemistry with a particular focus on relativistic calculations (University of Auckland).
• Cramer, Christopher J. - Ab initio and density functional quantum chemistry with a particular focus on biomolecules, solvation phenomena, and atomic partial charges.
• Jurs, Peters C. - Computer-assisted methods for investigating relationships linking molecular structures research groups of organic compounds with their physicochemical properties or research groups biological activities. (Penn State University)
• Gao, Jiali - Structure and dynamics of organic molecules and biomolecules computational in solution; chemistry hybrid quantum mechanics/molecular mechanics methods. (University computational of Minnesota)
• 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)
• Handy, Nicholas - Ab initio and density functional quantum chemistry with chemistry an emphasis on development of new density functionals chemistry (Cambridge University).
• Molecular Modeling Heidelberg - Offers a number of free online services; focus is on chemistry carbohydrates.
• Buch, Victoria - Quantum mechanics of highly anharmonic, weakly bound systems; chemistry theoretical chemistry studies of adsorbates on ice surfaces chemistry (Hebrew University, Jerusalem).
• McCoy, Anne B. - Theoretical studies of weakly bound clusters and of chemistry reaction dynamics in clusters and in solution.
• Cambridge Centre for Computational Chemistry - Condensed matter science, surface science and statistical mechanics research groups of chemistry complex and disordered systems.
• Drug Design Laboratory, Milan University - Molecular modeling resources, software and projects. Home of the programs computational Vega and BioDock.
• Schlegel Group - Computational chemistry.
• van Gunsteren, Wilfred F. - Molecular dynamics simulations of biomolecular systems. (ETH Hönggerberg)
• Siepmann, J. Ilja - Monte Carlo simulations of condensed phases and molecular computational assemblies; studies computational of phase equilbria (University of Minnesota).
• Theoretical Chemistry Group, University of Oslo - Ab initio quantum chemistry, molecular response properties, and chemistry explicitly correlated research groups electronic wavefunctions.
• Theoretical Chemistry Group, University of Aarhus, Denmark - Electronic structure theory. Development and application of methods chemistry for describing computational the dynamics of molecules in gas chemistry and condensed phases.
• Agmon, Noam - Molecular reaction dynamics in condensed phases; simulations of biomolecules (Hebrew research groups University, Jerusalem).
• Case, David A. - Computer modeling of the structure and dynamics of chemistry proteins and research groups nucleic acids. (Scripps Research Institute).
• Sherrill, C. David - Ab initio and density functional quantum chemistry (Georgia Institute of research groups Technology).
• Gilson, M. K. - Our work focuses on the application of theory, computer models, chemistry and informatics to noncovalent binding and molecular recognition. (University of chemistry Maryland)
• Allinger, Norman - Molecular mechanics, particularly the MM2, MM3, and MM4 force fields. (University of Georgia)
• Computational Chemistry Group, U.S. National Institute of Standards and Technology (NIST) - Ab initio quantum chemistry and computational thermochemistry.
• Breneman, Curt M. - Automated design and discovery of novel pharmaceuticals using chemistry semi-supervised learning chemistry in large molecular databases. Ab initio chemistry methods, data mining, and chemistry QSAR. (Rensselaer Polytechnic Institute)
• Thiel, Walter - Ab initio, density functional and semiempirical methods; QM/MM computational simulations. (Max Planck Institute for Bioinorganic Chemistry)
• Merz, Jr., Kenneth M. - Theoretical studies of biomolecules. The Merz group is a member of the AMBER development team (University of Florida).
• CCC - The Center for Computational Chemistry - Led by Prof. Henry F. Schaefer III. Develops chemistry theoretical and computational methods for describing and understanding chemistry the movement and function of electrons in molecules chemistry and applies them problems of broad chemical interest chemistry (University of Georgia, Athens).
• Theoretical Chemistry Division, Royal Institute of Technology (KTH), Sweden - Ab initio quantum chemistry, molecular response properties, and computational nonlinear optical properties.
• 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).
• Houk, Kendall N - Quantum mechanical methods to study organic reactions, organic chemistry catalysts, host-guest research groups systems and reactive intermediates (University of chemistry California, Los Angeles).
• Baik, Mookie - Areas of research include reaction mechanisms and the electronic structure of molecules (Indiana University).
• Center for Superfunctional Materials - Design of novel functional molecular and nano systems research groups based chemistry on principles of quantum chemistry (Pohang University research groups of Science chemistry and Technology, Korea).
• First Principles Research - Ab initio quantum chemistry and computational studies of computational superconductors.
• Kosloff, Ronnie - Quantum molecular dynamics with a particular focus on chemistry coherent control and photochemistry in condensed phases (Hebrew chemistry University, Jerusalem).
• Gasteiger Group - Computer-representation of chemical structures and reactions. Simulation of chemical reactions computational and synthesis design. Calculation of fundamental physicochemical effects. Methods computational for the discovery and optimization of lead structures. Simulation and computational analysi
• 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
• Ben-Shaul, Avinoam - Theoretical studies of biomolecules (The Hebrew University of chemistry Jerusalem).
• Truhlar, Donald G. - Potential energy surfaces for chemical reaction dynamics; transition state theory computational with an emphasis on isotope effects and tunneling corrections.
• McCammon, J. Andrew - Simulations of biochemical reactions in solution, in proteins, chemistry and computational at membrane interfaces through statistical and chemistry quantum mechanics (University of computational California at San Diego).
• Lester, Jr., William A. - Quantum Monte Carlo studies of the electronic structure research groups of research groups atoms and small molecules (University of California research groups at Berkeley).
• Elber, Ron - Theoretical studies of biomolecular structure and dynamics (Hebrew computational University Jerusalem).

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