Session: Computational Chemistry for the Health of Humanity and the Planet, I


Tuesday, May 20, 2008: 8:30 AM-12:00 PM
Medical Arts Building, Rm M-146 (Queensborough Community College)
Computational Chemistry for the Health of Humanity and the Planet, I - Kinetics and Dynamics
Computational chemistry has become an essential tool for biomedical research (health of the humanity) and renewable energy research (health of the planet). This session discusses recent advances and key issues in understanding the kinetics and the dynamics of important systems in these research areas.
Sponsor:	Healthcare & Life Sciences Department, Dell, Inc.; Chemistry Department, Brookhaven National Laboratory
Organizers:	Daqing Gao Seogjoo Jang
8:30 AM	391	Reaction Coordinates in Enzymes - Promoting Vibrations Steven D. Schwartz
9:10 AM	392	A Computational Study of Changing Intramolecular Interactions in Serine and Threonine, at Different Phs Mihaela D. Bojin
9:30 AM	393	Enhanced Conformational Sampling and Free Energies Via Novel Spatial-Warping Transformations and Adiabatic Dynamics Mark E. Tuckerman
10:10 AM		Break
10:20 AM	394	The Transition State for Formation of the Peptide Bond in the Ribosome Lou Massa
11:00 AM	395	Efficient, Transformation-Free, Conformational Sampling Via Driven Adiabatic Free Energy Dynamics Jerry B. Abrams, Mark E. Tuckerman
11:20 AM	396	Successes, Challenges, and Prospects of Time-Dependent Density Functional Theory for Bio-Molecular Processes Neepa T. Maitra