Structure and dynamics of organic molecules and biomolecules in solution; hybrid quantum mechanics + molecular mechanics methods.
http://vesta.chem.umn.edu/
Computer-representation of chemical structures and reactions. Simulation of chemical reactions and synthesis design. Calculation of fundamental physicochemical effects. Methods fo...
http://www2.chemie.uni-erlangen.de/index.html
Ab initio and density functional quantum chemistry with an emphasis on development of new density functionals (Cambridge University).
http://www.ch.cam.ac.uk/CUCL/staff/nch.html
Applied theoretical chemistry, structure and reactivity of organic and organometallic molecules and clusters using electronic structure methods (University of Hyderabad, India).
http://202.41.85.161/~jemmis/
Studies of organic reactions in solution and in enzymes using Monte Carlo and semiempirical QM/MM simulations. (Yale University)
http://zarbi.chem.yale.edu/
Computer-assisted methods for investigating relationships linking molecular structures of organic compounds with their physicochemical properties or biological activities. (Penn St...
http://research.chem.psu.edu/pcjgroup/
Quantum molecular dynamics with a particular focus on coherent control and photochemistry in condensed phases (Hebrew University, Jerusalem).
http://www.fh.huji.ac.il/members/Kosloff/
Quantum Monte Carlo studies of the electronic structure of atoms and small molecules (University of California at Berkeley).
http://www.cchem.berkeley.edu/~walgrp
Simulations of biochemical reactions in solution, in proteins, and at membrane interfaces through statistical and quantum mechanics (University of California at San Diego).
http://mccammon.ucsd.edu/
Theoretical studies of biomolecules. The Merz group is a member of the AMBER development team (Pennsylvania State University).
http://merz.chem.psu.edu/
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