| Protein Data Bank Three-dimensional structures of biological macromolecules. Also includes newsletters and a description of the Protein Data Bank file format. | |
| Molecules From Chemistry Three-dimensional images and structures (in Protein Data Bank format) of molecules, sorted by name, empirical formula, and organic functional group. Listing by empirical formula also includes information on a compound's industrial and pharmaceutical uses. | |
| Molecular Models for Biochemistry Pictures of the molecular structure of amino acids. Also features common properties of all amino acids, peptide structures, and a protein structure quiz. | |
| 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 browsers can manipulate the structures in real time using the KiNG application. | |
| 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 Low-energy configurations for atomic and molecular clusters bound by various potential energy functions. Images and Cartesian coordinates are supplied. | |
| York, Darrin M. Studies of nucleic acid chemistry using linear scaling quantum chemistry and hybrid quantum mechanics + molecular mechanics approaches. | |
| Woo Research Group, University of Ottowa Group specializes in the study of catalyst modeling and computational chemistry. Page includes information about research goals, current projects, list of publications and facility resources. | |
| Wetmore Group Computational chemistry. | |
| van Gunsteren, Wilfred F. Molecular dynamics simulations of biomolecular systems. (ETH Hönggerberg) | |
| Truhlar, Donald G. Potential energy surfaces for chemical reaction dynamics; transition state theory with an emphasis on isotope effects and tunneling corrections. | |
| 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) | |
| Thiel, Walter Ab initio, density functional and semiempirical methods; QM/MM simulations. (Max Planck Institute for Bioinorganic Chemistry) | |
| Theoretical Chemistry Group, University of Oslo Ab initio quantum chemistry, molecular response properties, and explicitly correlated electronic wavefunctions. | |
| Theoretical Chemistry Group, University of Aarhus, Denmark Electronic structure theory. Development and application of methods for describing the dynamics of molecules in gas and condensed phases. | |
| Theoretical Chemistry Division, Royal Institute of Technology (KTH), Sweden Ab initio quantum chemistry, molecular response properties, and nonlinear optical properties. | |
| Statistical Mechanical Molecular Simulation Group - Arrhenius Laboratory Biophysics multiscale computer simulation group, active in method development and applications from detailed first-principles simulations, to mesoscopic and coarse-grained modeling (Stockholm, Sweden). | |
| Siepmann, J. Ilja Monte Carlo simulations of condensed phases and molecular assemblies; studies of phase equilbria (University of Minnesota). | |
| Sherrill, C. David Ab initio and density functional quantum chemistry (Georgia Institute of Technology). | |
| Schwerdtfeger, Peter Ab initio quantum chemistry with a particular focus on relativistic calculations (University of Auckland). | |
