Sept. 20th-21st, 2007
University of Parma
Department of Biochemistry
and Molecular Biology
Laboratory of Molecular Modeling
Department of General Chemistry
Virginia Commonwealth University
School of Pharmacy
Institute for Structural Biology and Drug Discovery
last update
September 18th, 2007
Program
September 20th, 2007
8.00 Registration
9.30 Welcome messages & Opening remarks
10.00 Function and flexibility of proteins and Drug Discovery
D. Abraham - Virginia Commonwealth University, USA
10.45 Coffee Break
11.15 Addressing protein flexibility by x-ray crystallography
M. Rizzi - University of Piemonte Orientale, Italy
12.00 NMR data as a base for understanding protein flexibility
T. Pertinhez - University of Parma, Italy
12.45 Lunch time
14.30 Protein flexibility and mobility in structure-based drug design
H. Gohlke - Frankfurt University, Germany
15.15 Addressing Protein Flexibility by in situ cross docking
C. Sotriffer - University of Würzburg, Germany
16.00 Coffee Break
16.30 Flexible ligand-protein docking using Autodock
G. Morris - Scripps Research, La Jolla, USA
17.15 Modeling Protein side-chain and main-chain motions to minimize steric barriers and maintain non-covalent interactions in virtual screening
L. Kuhn - Michigan State University, USA
September 21st, 2007
9.00 Case study session - Plasticity, entropy, allostery: Third time is a charm
H. Gohlke - Frankfurt University, Germany
9.45 Case study session - The application of Autodock to HIV-1 protease using the Relaxed complex method
G. Morris - Scripps Research, La Jolla, USA
10.30 Coffee Break
11.00 Case study session: Main-chain and side-chain flexibility modeling in virtual screening for thrombin, asparaginyl-tRNA synthetase inhibitors
L. Kuhn - Michigan State University, USA
11.45 The importance of protein flexibility in recognition. A Molecular Dynamics perspective
M. Orozco - University of Barcelona, Spain
12.30 Lunch time
14.30 Intra and Intermolecular communication in GPCRs
F. Fanelli - University of Modena & Reggio Emilia, Italy
15.15 Incorporating molecular flexibility in the study of receptor ligand interaction. The case of the nuclear receptors
G. Costantino - University of Parma, Italy
16.00 Coffee break
16.30 What you need to simulate flexibility
A. Emerson CINECA Supercomputing Centre, Bologna, Italy
17.15 Closing remarks
G. E. Kellogg - Virginia Commonwealth University, USA
-----------------------------------------------------
Site realized by RO2007