Session: Integrating Diverse Computational Approaches to Complex Problem Solving


COMP		Tuesday, March 25, 2003

8:00 AM-12:00 PM Convention Center -- Room 272,Oral
Integrating Diverse Computational Approaches to Complex Problem Solving
Biological Applications
Presiding:	Ursula Rothlisberger
Organizers:	Angela K. Wilson Anne M. Chaka
8:00 AM	119	Cool walking: A new Markov chain Monte Carlo sampling method Teresa Head-Gordon, Scott Brown
8:40 AM	120	Integrating biology and nanoelectronics: Computational investigations of electron-transfer proteins Francesca De Rienzo, Rosa Di Felice, Elisa Molinari
9:20 AM	121	Integrating diverse computational approaches in the design and discovery of crop protection chemicals Daniel Kleier
10:00 AM		Intermission
10:20 AM	122	The importance of computational chemistry in drug design: A CADD approach to nontoxic enediyne anticancer drugs Elfi Kraka, Dieter Cremer
11:00 AM	123	Identifying a potential conformational gate for ubiquinone-B binding in the bacterial photosynthetic reaction center Susan E. Walden, Ralph A. Wheeler
11:30 AM	124	Macromolecular solvation studies using semigrand molecular dynamics Gillian C. Lynch, B. Montgomery Pettitt

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