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

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

Computational chemistry and molecular modeling.

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

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)

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

Condensed matter science, surface science and statistical mechanics of complex and disordered systems.

Ab initio quantum chemistry and ab initio molecular dynamics, with an emphasis on condensed phases (UCLA).

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

Led by Prof. Henry F. Schaefer III. Develops theoretical and computational methods for describing and understanding the movement and function of electrons in molecules and applies them problems of broad chemical interest (University of Georgia, Athens).

Design of novel functional molecular and nano systems based on principles of quantum chemistry (Pohang University of Science and Technology, Korea).

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

Ab initio quantum chemistry and computational thermochemistry.

Ab initio and density functional quantum chemistry with a particular focus on biomolecules, solvation phenomena, and atomic partial charges.

Density functional quantum chemistry, molecular response properties, and computational studies of chemisorption and catalysis.

Molecular modeling resources, software and projects. Home of the programs Vega and BioDock.

Theoretical studies of biomolecular structure and dynamics (Hebrew University Jerusalem).

Ab initio quantum chemistry and computational studies of superconductors.

Structure and dynamics of organic molecules and biomolecules in solution; hybrid quantum mechanics + molecular mechanics methods.

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)

Ab initio and density functional quantum chemistry with an emphasis on development of new density functionals (Cambridge University).

Applied theoretical chemistry, structure and reactivity of organic and organometallic molecules and clusters using electronic structure methods (University of Hyderabad, India).

Studies of organic reactions in solution and in enzymes using Monte Carlo and semiempirical QM/MM simulations. (Yale University)

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

Quantum molecular dynamics with a particular focus on coherent control and photochemistry in condensed phases (Hebrew University, Jerusalem).

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

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

Theoretical studies of biomolecules. The Merz group is a member of the AMBER development team (Pennsylvania State University).

Offers a number of free online services; focus is on carbohydrates.

Application of plane-wave density functional theory to molecular systems (University of Edinburgh).

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.

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.

Computational chemistry.

Ab initio quantum chemistry with a particular focus on relativistic calculations (University of Auckland).

Ab initio and density functional quantum chemistry (Georgia Institute of Technology).

Monte Carlo simulations of condensed phases and molecular assemblies; studies of phase equilbria (University of Minnesota).

Biophysics multiscale computer simulation group, active in method development and applications from detailed first-principles simulations, to mesoscopic and coarse-grained modeling (Stockholm, Sweden).

Ab initio quantum chemistry, molecular response properties, and nonlinear optical properties.

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

Ab initio quantum chemistry, molecular response properties, and explicitly correlated electronic wavefunctions.

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

Potential energy surfaces for chemical reaction dynamics; transition state theory with an emphasis on isotope effects and tunneling corrections.

Molecular dynamics simulations of biomolecular systems. (ETH Hönggerberg)

Computational chemistry.

Studies of nucleic acid chemistry using linear scaling quantum chemistry and hybrid quantum mechanics + molecular mechanics approaches.