Molecular Modeling and Computational Chemistry
Laboratory sessions are scheduled for 2:30 - 6:00.
Open laboratory sessions are available on Wednesday afternoons 2:30 - 5:30.
Lectures are 2:20-3:10 (M,W,F) except when full period is used for lab.
DATE TOPIC [instructor] Sept. 18 (M) Molecular Structure: Experimental [Allinger] and Theoretical Treatments Sept. 20 (W) Molecular Mechanics: History and [Allinger] Potential Functions Sept. 22 (F) Experimental Methods. [Allinger] Electron & X-ray Diffracion The Vibration Problem Sept. 25 (M) Molecular Mechanics. Agreement [Allinger] with Experiment. Spectroscopy Sept. 27 (W) Minimization Methods [Allinger] Sept. 29 (F) MM2 Program (MM2 minimizations) [Allinger] Laboratory (Introduction) [T. A.] Oct. 2 (M) Laboratory (MM3 Exercises) [T. A.] Oct. 4 (W) Laboratory (MM3 Exercises) [T. A.] Oct. 6 (F) Introduction to Computer Graphics [T. A.] Oct. 9 (M) MM3: The Next Step/Spectroscopy [Allinger] Oct. 11 (W) More on MM3: [Allinger] Oct. 13 (F) Laboratory (MM3 Exercises) [T. A.] Oct. 16 (M) Delocalized Electronic Systems/ [Allinger] Electrostatics Oct. 18 (W) Conformational Analysis [Allinger] Oct. 20 (F) Introduction to Protein Structure [Wampler] and the Structure Data Base Oct. 23 (M) Protein Structure & Molecular Mechanics [Wampler] Oct. 25 (W) Surfaces and Electrostatic Potentials [Wampler] Oct. 27 (F) Laboratory (Browsing data bases; [T. A.] Building and Examining Protein Structures; exercises in peptide minimization) Oct. 30 (M) Protein Force Fields & Electrostatic [Wampler] Parameters Nov. 1 (W) Solvation and Water Models [Wampler] Nov. 3 (F) Mid Term Examination [T. A.] Nov. 6 (M) Protein Force Field Calculations [Wampler] Nov. 8 (W) Static Analysis and Structure Comparisons [Wampler] Nov. 10 (F) Laboratory (Homology Modeling) [T. A.] Nov. 13 (M) Introduction to Molecular Dynamics [Wampler] Nov. 15 (W) Molecular Dynamics [Wampler] Nov. 17 (F) Laboratory (Peptide Dynamics) [T. A.] Nov. 20-24 THANKSGIVING BREAK Nov. 27 (M) Molecular Dynamics & Free Energy [Wampler] Nov. 29 (W) Parameters for Cofactors & Metals [Wampler] Dec. 1 (F) Hybrid Methods & Other Calculations [Wampler] Dec. 4 (M) FINAL EXAM (8:00 am - 11:00 am)