COMPSunday, August 17, 2008

1:30 PM-4:45 PM Sofitel -- Paris Blrm, Oral
Challenges in Computational Chemistry
Organizers:Anthony Nicholls
Ajay N. Jain
1:30 PMInformation theory and measurement
Anthony Nicholls
2:00 PMProgress and challenges in modeling organic and biomolecular systems
William L Jorgensen
2:30 PMCalculating the energetics of compounds that have more than one covalent structure, such as tautomers
Yvonne C. Martin
3:00 PMIntermission
3:15 PMInduced fit docking: Treating the intractable.
Ruben Abagyan, Irina Kufareva, Giovanni Bottegoni, Maxim Totrov
3:45 PMCalculating binding energies using molecular dynamics simulations and GB/SA: Application to protein-ligand docking in AMBERScore.
Devleena M Shivakumar, Alan P. Graves, Sarah Boyce, David A. Case, Brian K. Shoichet
4:15 PMHow expert do we have to be
Martha S Head

Challenges in Computational Chemistry -- Next Session

Symposium Grid -- Division of Computers in Chemistry -- Session Listing

The 236th ACS National Meeting, Philadelphia, PA, August 17-21, 2008