Theoretical Methods Applied to Solution and Biomolecular    Chemistry
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Professor Karplus is supported by a grant from The Theoretical                  and Computational Chemistry Program to use theoretical methods,                 including quantum and statistical mechanics, supplemented by                    computer simulations, to study solvation and properties of                      macromolecular systems of biological interest.                                                                                                                  Specific areas which will be studied include: 1) Solvation                      thermodynamics of intermediate-sized molecules, including                       polyenes, model peptides, and reactive systems.  2) Properties                  of macromolecular systems, including an extension of the                        methodology which employs simulated annealing for NMR and X-ray                 structure determination.  3) Enzyme catalysis studies which                     incorporate quantum mechanical calculations, molecular dynamics                 simulations, and free energy perturbation methods to                            investigate detailed events in catalysis by enzymes.  4) Ion                    transfer through the gramicidin channel using free energy                       perturbation methods and activated dynamics simulations.
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[{'Code': '1144', 'Text': 'Molecular Biophysics'}, {'Code': '1956', 'Text': 'STATISTICAL AND SIMULATIONS'}]
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