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Zaragoza, February 8 to February 11, 2006 Preliminary Program
Wednesday, February 8, 2006
Maria Moliner Library Building, University of Zaragoza
09:00 Registration
09:30 Opening Ceremony
Morning Session:
Chairman: J. Sancho (BIFI, Zaragoza)
10:00 Invited Speaker: E. Freire (Johns Hopkins and BIFI)
Thermodynamic-based Algorithms for the Optimization of Binding Affinity and Selectivity in Drug Design
11:00 Oral Presentation: J. J. Dannenberg
(City University of New York - Hunter College and The
Graduate School)
The Effects of H-bond Cooperativity upon the Secondary Structures of Peptides.
11:30 Break (Coffee)
Chairman: P. Bruscolini (BIFI, Zaragoza)
12:00 Oral Presentation: L. Casetti (University of Florence, Italy)
Curvature of the energy landscape and folding of simple models of proteins
12:30 Invited Speaker: M. Amzel (Johns Hopkins)
Role of fluctuations in Quinone Reductase hydride transfer: a combined quantum mechanics and molecular dynamics study
13:30 Break (Lunch)
Afternoon Session:
Chairman: A. Velázquez (BIFI, Zaragoza)
15:45 Invited Speaker: C. Cavasotto (Molsoft)
Ligand docking and virtual screening in structure-based drug discovery
16:45 Oral Presentation: F.J. Luque (University of Barcelona, Spain)
Ligand access pathways in truncated hemoglobin N
17:15 Break (Coffee)
Chairman: J. J. Ruiz-Lorenzo (BIFI, Univ. Extremadura)
17:40 Oral Presentation: P. Bernadó (Parc Científic of Barcelona, Spain)
A structural model for the unfolded state of proteins from NMR and small-angle x-ray scattering
18:10 Oral Presentation: I. Campos (BIFI, University of Zaragoza, Spain)
Grid Computing and E-Science at BIFI
Thursday, February 9, 2006
Morning Session:
Chairman: A. Sánchez (BIFI, Univ. Calos III Madrid)
9:30 Invited Speaker: A. Perczel (Eotvos)
Experimental and computational approaches to determine conformational and stability principles of protein building units
10:30 Oral Presentation: A. Jaramillo (Ecole Polytechnique CNRS, France and BIFI)
Active Sites by Computational Protein Design
11:00 Break (Coffee)
Chairman: U. Bastolla (BIFI, Univ. Autónoma Madrid)
11:30 Invited Speaker: A. Tramontano (Roma I La Sapienza)
Filling the protein structure space
12:30 Oral Presentation: J. M. Sánchez-Ruiz (University of Granada, Spain and BIFI)
Protein folding barriers and downhill folding
13:00 Oral Presentation: A. Sánchez (Universidad Carlos III, Madrid, Spain and BIFI)
Domain wall solutions of the discrete Peyrard-Bishop model of DNA
13:30 Break (Lunch)
Afternoon Session:
16:00 Poster Session
Chairman: F. Falo (BIFI, Zaragoza)
18:00 Invited Speaker: S. Cocco (ENS, Paris)
The mechanical opening of DNA: experiments and data analysis
19:10 Tourist Tour: Visit to Aljaferia Castle
21:00 Banquet Dinner at Goya Hotel
Friday, February 10, 2006
Morning Session:
Chairman: J. M. Sánchez Ruiz (BIFI, Univ. Granada)
9:30 Invited Speaker: M. Karplus (Louis Pasteur University and Harvard University)
How Proteins Work: Insights from Simulations
10:30 Oral Presentation: S. Ares (Max-Planck-Institut Physik komplexer Systeme, Dresden, Germany)
Theory of DNA Melting: Hairpins, Bubbles and Cooperativity
11:00 Oral Presentation: M. H. Zaman (MIT and the Whitehead Institute, USA)
Understanding tumor cell migration through multiscale simulations and experiments
11:30 Break (Coffee)
Chairman: E. Freire (BIFI, Johns Hopkins University)
12:00 Oral Presentation: P. Echenique (University of Zaragoza and BIFI, Spain)
Effects of constraints in general branched molecules: A quantitative ab initio study in HCO-L-Ala-NH2
12:30 Invited Speaker: G. Waksman (Institute of Structural Molecular Biology)
Two experimental models to guide the computational chemistry: SH2 domains and DNA polymerase I enzymes
13:30 Break (Lunch)
Afternoon Session:
Chairwoman: M. Medina (BIFI, Zaragoza)
16:00 Invited Speaker: E. Westhof (Strasbourg)
Structure and evolution of self-assembly modules in RNA folding
17:00 Oral Presentation: U. Bastolla (Universidad Autonoma de Madrid, Spain and BIFI)
Protein evolution seen through statistical mechanics
17:30 Break (Coffee)
Chairman: Y. Moreno (BIFI, Zaragoza)
18:00 Invited Speaker: M. Wall (Los Alamos National Laboratory)
Principles of Biochemical Regulation
Saturday, February 11, 2006
Morning Session:
Chairman: M. Wall (Los Alamos Nat. Lab.)
9:30 Invited Speaker: S. Leibler (Rockefeller University)
Fluctuations, information, and survival: some lessons from bacteria
10:30 Oral Presentation: F. Ritort (University of Barcelona, Spain)
Verification of Crooks fluctuation theorem and recovery of RNA folding free energies
11:00 Break (Coffee)
Chairman: R. Fernández Alavarez-Estrada (BIFI, Univ. Comp. Madrid)
11:30 Oral Presentation: L. M. Floria (University of Zaragoza and BIFI)
Complex Topologies and Activatory-Inhibitory Interactions.
12:00 Oral Presentation: P. G. Clote (Boston College, USA)
RNA secondary structure: energetic study of kinetic traps and k-point mutants.
12:30 Oral Presentation: M.F. Fillat (University of Zaragoza and BIFI)
Regulatory networks and Fur proteins
13:00 M. Amzel, Closing Remarks
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