Supplier of molecular modeling resources and expertise to the NIH research community. Development and application of theoretical and computational methodologies, from ab initio ca...
http://cmm.cit.nih.gov/modeling/
Ab initio quantum chemistry with a particular focus on relativistic calculations (University of Auckland).
http://www.che.auckland.ac.nz/staffsites/SchwerdtfegerP/schwerdtfeger/ndx_nnav.html
Monte Carlo simulations of condensed phases and molecular assemblies; studies of phase equilbria (University of Minnesota).
http://www.chem.umn.edu/groups/siepmann/
Biophysics multiscale computer simulation group, active in method development and applications from detailed first-principles simulations, to mesoscopic and coarse-grained modeling...
http://www.fos.su.se/physical/aatto/smms/
Electronic structure theory. Development and application of methods for describing the dynamics of molecules in gas and condensed phases.
http://www.chem.au.dk/~teo/teokem.html
Ab initio, density functional and semiempirical methods; QM/MM simulations. (Max Planck Institute for Bioinorganic Chemistry)
http://www.mpi-muelheim.mpg.de/kofo/institut/arbeitsbereiche/thiel/english/thiel_e.html
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 mac...
http://mit.edu/tidor/
Potential energy surfaces for chemical reaction dynamics; transition state theory with an emphasis on isotope effects and tunneling corrections.
http://comp.chem.umn.edu/truhlar/
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