Molecular Modeling in the Undergraduate Curriculum.ppt

Molecular Modeling in the Undergraduate Curriculum Molecular Modeling in the Undergraduate Curriculum Rebecca R. Conry -Inorganic Shari U. Dunham -Biochemistry Stephen U. Dunham -Biochemistry Margaret H. Hennessy -Physical D. Whitney King -Analytical Julie T. Millard -Biochemistry Bradford P. Mundy -Organic Dasan M. Thamattoor -Organic Thomas W. Shattuck -Physical Acknowledgements National Science Foundation 1993, 1996 Howard Hughes Medical Institute 1996, 2000 Paul J. Schupf Scientific Computing Center 1993,1996,1998 New England Consortium for Undergraduate Science Education 1998 Introduction-Molecular Modeling Information Technology StereoVisualization - Molecular Perspective Build Insight to solve challenges Unified array of techniques Link lecture and laboratory Where, When, and How When, Where, How? Research focus Teaching and research boundaries blur Time is short: expertise and skills Research quality tools early Repeat Use Often Productive student research When, Where, How Classroom Laboratory Homework Projects Tests Thesis Information Rich Curriculum Massive amount of information Database technology Central to mission of the course Students are active participants Gathering and Assessing Quality Simulation and Prediction General Chemistry Potential Energy Functions Torsional and Van der Waals General Chemistry Molecular Mechanics Hyroxyl Group H2O2, Methanol, Amino Acids Catalase, Alcohol Dehydrogenase Insight/CHARMm Molecular Orbital Theory O2 MO’s (Sontum, Walstrum, Jewett) Electrostatic Distributions (Shusterman) Spartan Molecular Structure Calculations 800 careful calculations on small inorganics and organics Density functional theory gets MO ordering right for diatomics NBO analysis for best Lewis Structure localized electron pair model hybridization Searchable Web database Molecular Structure Calculations Organic Radical