COSMO Poster III - Cory Pye and Tom Ziegler
To be presented at CIC'99, Toronto, May 29th - June 3rd, 1999.
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• Page 1 - Title
• Page 2 - 1) Intro: a) Supermolecule, b) Dielectric
• Page 3 - c) Dielectric Theory
• Page 4 - 2) COSMO Model
• Page 5
• Page 6 - 3) Flexibility
• Page 7 - 4) Outlying Charge
• Page 8 - 5) Testing a) Surface b) C-Matrix c) Perturbational and Outlying Charge
• Page 9 - d) Timing C-Matrix
• Page 10 - 6) Applications a) Permanganate H abstraction
• Page 11 - b) Benzene Oxide - Oxepin
• Page 12 - c) Glycine
• Page 13
• Page 14 - 7) Radii optimization
• Page 15 - 8) COSMO-RS
• Page 16
• Page 17 - 9) Conclusions
• Page 18 - 10) Acknowledgements
• Page 19 - References