| PHYS | Sunday, 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 | |||
| Sponsored by: | PHYS | ||
| Cosponsored by: | COMP | ||
| Organizers: | Richard Friesner Thomas E. Cheatham III | ||
| Presiding: | Juan J. de Pablo | ||
| 8:20 AM | 22 | Multiscale modeling of polymeric materials in external fields Juan J. de Pablo | |
| 9:00 AM | 23 | Verification and validation in molecular simulations: From first principles to empirical potentials J. Ilja Siepmann | |
| 9:40 AM | 24 | Molecular 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 AM | 25 | Accuracy and practicality in predicting structures and properties from first principles William A. Goddard III | |
| 10:40 AM | 26 | Accuracy and validity of first-principles-based simulations of materials behavior Emily A. Carter | |
| 11:20 AM | 27 | Wide-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