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· COMP Symposium Grid · COMP Session Listing |
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| COMP | Sunday, March 13, 2005 | ||
Oral | |||
Understanding Protein-Ligand Interactions | |||
| Organizer: | Kenneth M. Merz Jr. | ||
| Organizer, Presiding: | Charles H. Reynolds | ||
| 36 | Protein-ligand interactions and computer-aided drug design William L. Jorgensen, Juliana Ruiz-Caro, Julian Tirado-Rives | ||
| 37 | Free energy calculations in structure-based drug design J Andrew McCammon | ||
| 38 | Calculation of binding affinities Michael K. Gilson | ||
| 39 | Challenges in pKa calculations for internal residues in proteins Bertrand Garcia-Moreno, Daniel G. Isom, Carolyn A. Fitch | ||
| 40 | Are fragment-protein binding energies sufficient to predict compound affinity? p38 as a case study in structure based design using fragments Frank P. Hollinger, Zenon Konteatis, Enrique L. Michelotti, Ted T. Fujimoto, Jennifer L. Ludington, Michael Karpusas, Marina Bukhtiyarova, Mike Saporito, Xiaomei Chai, Katrina Northrop, Eric Springman | ||
| 41 | Computational studies of protein-solvent and protein-ligand interactions Kaushik Raha, Kenneth M. Merz Jr | ||
Understanding Protein-Ligand Interactions -- Next Session
Symposium Grid -- Division of Computers in Chemistry -- Session Listing