Session: Molecular Mechanics


COMP		Tuesday, August 21, 2007

8:30 AM-12:05 PM BCEC -- 161, Oral
Molecular Mechanics
Protein-Ligand Interactions
Organizer:	Emilio Xavier Esposito
Presiding:	Vasu Chandrasekaran
8:30 AM	196	The dynamic behavior of some hairpin loops in rRNA upon ligand binding Aleksandra Rakic, Petar M Mitrasinovic
8:55 AM	197	Ligand binding affinity estimate by amoeba polarizable force field Pengyu Ren, Dian Jiao
9:20 AM	198	Trypanosoma cruzi trans-sialidase binding investigated by molecular dynamics simulations Özlem Demir, Adrian Roitberg
9:45 AM	199	A computational approach toward combating pandemic influenza: Molecular dynamics and docking studies of ligand binding with neuraminidase Robert C. Rizzo, Ricky Chachra, Jeremiah E Shipman, Noel A. Carrascal, Sudipto Mukherjee
10:10 AM		Intermission
10:25 AM	200	Probing flexibility in the activation loop of kinases B. Woody Sherman, Jean-Christophe Mozziconacci, Shashidhar N Rao, Ramy Farid
10:50 AM	201	Computational determination of the binding and insertion of PR3 to mixed lipid membranes Eric Hajjar, Maja Mihajlovic, Themis Lazaridis, Nathalie Reuter
11:15 AM	202	Specificity in SH2 domain mediated protein-protein interactions: Insights from binding free energy calculations Wenxun Gan, Benoît Roux
11:40 AM	203	Molecular dynamics simulations suggest a way to stabilize von Hippel-Lindau tumor suppressor protein and rescue its function Jin Liu, Ruth Nussinov