PHYSSunday, March 25, 2007

8:20 AM-11:40 AM McCormick Place South -- Room S402A, Level 4, Oral
Measures of Accuracy and Reliability in Molecular Simulation
Materials Simulation
Organizers:Richard A. Friesner
Thomas E. Cheatham III
Presiding:Juan J. de Pablo
8:20 AMMultiscale modeling of polymeric materials in external fields
Juan J. de Pablo
9:00 AMVerification and validation in molecular simulations: From first principles to empirical potentials
J. Ilja Siepmann
9:40 AMMolecular dynamics simulation for predicting the solubility of the anticancer drug docetaxel in pharmaceutical excipients
Loan K. Huynh, Jean-Christophe Leroux, Pascal Delmas, Christine Allen
10:00 AMAccuracy and practicality in predicting structures and properties from first principles
William A. Goddard III
10:40 AMAccuracy and validity of first-principles-based simulations of materials behavior
Emily A. Carter
11:20 AMWide-angle solution X-ray scattering as benchmark of molecular dynamics simulations for supramolecules: From cyclodextrin to DNA
Xiaobing Zuo, Guanglei Cui, Kenneth M. Merz Jr., David M. Tiede

Measures of Accuracy and Reliability in Molecular Simulation -- Next Session

Symposium Grid -- Division of Physical Chemistry -- Session Listing

The 233rd ACS National Meeting, Chicago, IL, March 25-29, 2007