6th Workshop on Molecular Theories and Simulations

Gaeta (Latina), Hotel Summit, 18-20 May 2007

Organizing committee:

A. Amadei (Roma, TOV)
M. Aschi (L'Aquila)
A. Di Nola (Roma, La Sapienza)

            Program

Friday 18

  

afternoon

 welcome and rooming in
   

Saturday 19

  

9:20-10:00

 Neva Besker – Universita’ di Chieti (Italia)
A Theoretical Investigation of the Hydrolysis and Reduction of Antitumor Ruthenium Complexes.
10:00-10:40

Riccardo Spezia – Université d'Evry Val d'Essonne (France)
Modelling Mass Spectrometry of Biomolecules.
10:40-11:00 Coffee Break
11:00-11:40 

Sergio Ciuchi – Universita’ di L’Aquila (Italia)
Dynamics of Electrons at Organic/Dielectric Interface.

11:40-12:20

Costantino Zazza – CASPUR Roma (Italia)
Perturbed Matrix Method: code and applications.
12:20-13:00 

Jakob Ulmschneider – Universita’ ‘La Sapienza’ Roma (Italia)
MC folding of trans-membrane helical peptides in an implicit generalized Born membrane

13:00-15:20 Lunch
15:20-16:00

Jordan Del Nero – Universidade Federal do Pará (Brazil)
An efficient sequential MC/QM investigation of organic dyes: solvent influence under the point  of view of hydrogen bond and bulk complexes.
16:00-16:40

Massimiliano Aschi – Universita’ di L’Aquila (Italia)
Toward a realistic description of molecular Electronics.  

16:40-17:00  Coffee break
17:00-17:40

Steven Hayward – University of East Anglia, Norwich (UK)
Alpha-sheet, its geometry and interconversion beta-sheet.
17:40-18:20

Massimiliano Anselmi – Universita’ ‘La Sapienza’ Roma (Italia)
MD simulation of Deoxy and Carboxy   Neuroglobin.  
18:20-19:00

Guru Poornan – University of East Anglia, Norwich (UK)
Development of a program for recognition and description of domain movements in supramolecules .  

   
Sunday 20

 
9:20-10:00 Giuseppe Graziano – Universita’ del Sannio (Italia)
On the length scale dependence of cavity  Thermodynamics in different liquids.
10:00-10:40

Marco D’Abramo – IRB Barcelona (España)
A Molecular Dynamics Extended Library.

10:40-11:00  Coffee Break
11:00-11:40

Antonello Merlino – Universita’ di Napoli (Italia)
Structure and Reactivity of Hemichrome in  tetrameric hemoglobins. 
11:40-12:20

Karine Voltz - Heidelberg Univ. (Deutschland)
 Study of global motions and correlations in the nucleosome using a coarse-grained model.
12:20-13:00 Maira D’Alessandro – Universita’ di Roma (Italia)
Do microwaves affect biochemical reactions ?
13:00 Lunch