Computational Chemistry

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Computational Chemistry Curriculum Tools

Kim Baldridge San Diego Supercomputer
Center University of California, San
Diego httpwww.sdsc.edu/kimb
Jerry Greenberg San Diego Supercomputer
Center httpwww.sdsc.edu/jpg
June 29, 1999
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Model Chemistries

• Plastic/Wood Models
• Graphical Models
• Conceptual Models
• Numerical Models

physical pictorial e.g, SN2 reaction,
chemistry based on laws of physics
Commonality All use a set of predefined
objects/rules to approximate real chemical
entities/processes
All are useful !!!
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Computational Chemistry
Consists of all areas of chemistry where the
computer is the essential piece of
instrumentation.

Theory
Experiment
Prediction
Computations
Structure and Conformational Analysis
Reactivity and Reaction Mechanisms Function
and Properties Basic Chemistry Concepts
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Purview for CC Education Tools
Computational Chemistry
Theory
Experiment

Prediction
Educational Tools
Computations
Utility Lecture Materials Laboratory
Exercises User-Friendly Software Hardware
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Frontiers of Computational Chemistry
Mulicomponent Multiphysical Multidimensional
Parallelization Data Base Networking Storage

HPC
Models
Computer- to-Chemist Interfaces
QM-Database Distributed Computing
Chemistry
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Progress
Real Time Imaging
Abstract Chemical Concepts
Software
Chemical Transformations

PCs.workstations
Videodata Projectors
Networking
Hardware
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Computer-to-Student Interfaces
Data Management
Data Management
Environment
Environment
WEB
Bourne
PDB
ElemNet
QMView
QM-PDB

Collaborative

Collaborative
Environments
Environments
GAMESS

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What kinds of information ?
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Diatomics
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Computed Orbital Structure for H2O
QMView allows files to be created for the WEB
Interactive Display
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Benzenoid Structure
Delocalized (Resonance forms)
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Benzenoid Structure
Application in Materials
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Benzenoid Structure
Application in Biochemistry
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Hemoglobin Bacteriochlorophyll Mechanisms
Principles of Virus Structure
Ion Channels Proteins
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Chemical Biological Phenomena
Electrostatic Interactions
K binding on par with hydration.
THEORY
Asp/Glu Active Sites
Asn/Gln Backbone Peptide- Ionophores Gramacidin
Polyketides Ionophores
Monensin Cryptands Crown ethers
Ion Channel Proteins

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Symmetry Connectivity
Novel Connectivities control of structure
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Chemical Reaction Processes

Illustration of Structural changes Energetics
Overall transformation
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New Directions in Hearing Loss Research
Self Help for Hard of Hearing People National
Institute on Deafness Other Communication
Disorders National Institutes of Health
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