COMPMonday, August 17, 2009

8:00 PM-10:00 PM Walter E. Washington Convention Center -- Hall D, Sci-Mix
Sci-Mix
Organizer:Emilio Xavier Esposito
 2D- and 3D-Similarity based classification systems for substrate prediction of ABCB1
Rita Schwaha, Gerhard F. Ecker
 3D-QSAR of cell-based biological activities: Integration of disposition function with multispecies, multimode CoMFA
Senthil Natesan, Stefan Balaz
 A tight-binding study of ionic hydrogen-bond networks in ion solvation
Yi-Lei Zhao, Carlos A. Gonzalez, M. Meot-Ner
 Application of flexible volumetric alignment in ligand based virtual screening
Adrián Kalászi, Gábor Imre, Ödön Farkas, Miklos Vargyas, Ferenc Csizmadia
 Biophysical resolution: How tolerant are binding free energy calculations to errors in protein structure?
Manoj Singh, Brian N. Dominy
 CHARMM additive all-atom force field for aldopentofuranoside carbohydrates and fructofuranoside
Elizabeth R Hatcher, Olgun Guvench, Alexander D. MacKerell Jr.
 Development of serotonin and norepinephrine transporter inhibitor pharmacophore models: Design of selective ligands
Elizabeth M. Collantes, Daniel F. Ortwine
 Enzymatic DNA base flipping mechanism examined via nudged elastic band simulations
Christina Bergonzo, Arthur J. Campbell, Carlos De los Santos, Arthur P. Grollman, Carlos Simmerling
 Implementation of a novel coarse-grain model using rhodopsin in a lipid bilayer
Kenny Nguyen, Jhenny Galan, Zhiwei Liu, Preston Moore
 Large-scale QM/MM calculations of protein-ligand interaction in Thrombin S1 pocket
Marek Freindorf, Jing Kong, Bernhard Baum, Menshawy Mohamed, Mohamed Zayed, Gerhard Klebe, David G. Hangauer
 Support vector machine classification model of Pubchem hERG bioassay data with 4D-fingerprint and MOE descriptors
Yufeng J. Tseng, Meng-yu Shen, Bo-Han Su

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

The 238th ACS National Meeting, Washington, DC, August 16-20, 2009