文档介绍：Molecular Modeling in the Undergraduate Curriculum
Molecular Modeling in the Undergraduate Curriculum
a R. Conry -anic
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 puting 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 anics anics
Density functional theory gets MO ordering right for diatomics
NBO analysis for best Lewis Structure
localized electron pair model
hybridization
Searchable Web database