“Da 20 anni nel futuro” Conferenza GARR 2011, Bologna, 8-10 Novembre 2011.

Applicazioni di Modelling Molecolare

sull’ infrastruttura GRID di Comput-ER

in Emilia Romagna.

R. Alfieri, D. Cesini, C. Degli Esposti Boschi, S. Ottani, D. Salomoni e A. Venturini

Hetero-Diels–Alder (HDA) Strategy for the Preparation of 6-Aryl- and Heteroaryl-Substituted Piperidin-2-one Scaffolds: Experimental and Theoretical Studies

Sha Long, Magda Monari, Mauro Panunzio^*, Elisa Bandini, Antonio D’Aurizio and Alessandro Venturini^*

Article first published online: 9 SEP 2011

European Journal of Organic Chemistry 2011, 31, 6218-6225.

Camptothecin and Thiocamptothecin: the Role of Sulfur in Shifting the Hydrolysis Equilibrium towards the Closed Lactone Form

Marco Pistolozzi, Greta Varchi, Alessandra Degli Esposti, Andrea Guerrini, Giovanna Sotgiu, Marco Ballestri, Claudia Ferroni, Alessandro Venturini*,Prof. Carlo Bertucci^*

Article first published online: 22 JUN 2011

ChemMedChem  2011, 9, 1706-1714.

DOI: 10.1002/cmdc.201100206

AITIM 2011 Associazione Nazionale di Telemedicina ed Informatica Medica 11° Congresso Nazionale

8AA42d01

Dynamics of a lipid bilayer induced by electric fields

Alessandro Venturini,* and Francesco Zerbetto*

Abstract

The dynamics of a lipid bilayer of 1-palmitoyl-2-oleoyl-glycero-3-phospho-ethanolamine, POPE, is investigated under the effect of two electric field intensities. The box of 720 lipids and 13458 water molecules –plus boundary conditions– undergoes similar re-organizational dynamics in the presence of fields of 0.35 V/nm and 0.5 V/nm. Water fingers form followed by some lipid translocation from one layer to the other. The re-organization kinetics is of the second order and is roughly 5 times faster at the higher field. The translocations may occur also upon field switch off, provided that its duration was sufficiently long. Driving few lipid translocation by a macroscopic tool, such as the electric field, appears possible.

Phys. Chem. Chem. Phys., 2011, 13, 9216–9222

DUCK all’EGI User Forum 2011

11-14 April 2011

Radisson Blu Hotel Lietuva, Vilnius

Silyloxyazadienes: one intermediate and two competitive pericyclic reactions

The two competing mechanisms in the reaction of 3-trialkylsilyloxy-2-aza-1,3 dienes to form
b-lactams through a [2+2] electrocyclic ring closure or tetrahydrooxazinan-4-ones via a [4+2]
hetero-Diels–Alder reaction were studied using Density Functional computations. Although the
[2+2] and [4+2] mechanisms are typical of dienes, their competition, starting from the same
diene intermediate, has not yet been observed and analyzed. This competition is governed by a
delicate interplay between temperature and substituents at the diene and dienophile, respectively.
Clearly, entropy tends to favor the [4+2] hetero-Diels–Alder at low temperatures and the [2+2]
electrocyclic ring closure at high temperatures, but simple substituent modifications at the diene
and dienophile, can make the [4+2] competitive at high temperatures and sometimes even
transform the [4+2] concerted mechanism into a two-step Mukaiyama-type process. Moreover,
a study of the global electrophilicity values showed that charge transfer in the hetero-Diels–Alder
transition states is driven by chemical hardness rather than by chemical potential.

Alessandro Bongini, Mauro Panunzio and Alessandro Venturini*

Phys.Chem.Chem.Phys., 2010, 12, 5067–5073

Self-Organization, Optical, and Electrical Properties of α-Quinquethiophene-Dinucleotide Conjugates

Self-Organization, Optical, and Electrical Properties of α-Quinquethiophene-Dinucleotide Conjugates

Silvia Alesi, Dr. ¹, Giorgia Brancolini, Dr. ¹, Ilenia Viola, Dr. ², Massimo Luigi Capobianco, Dr. ¹, Alessandro Venturini, Dr. ¹, Nadia Camaioni, Dr. ¹, Giuseppe Gigli, Dr. ², Manuela Melucci, Dr. ¹, Giovanna Barbarella, Dr. ^{1 *1}Consiglio Nazionale Ricerche, Istituto per la Sintesi Organica e la Fotoreattività (ISOF-CNR), Via P. Gobetti 101, 40129 Bologna (Italy), Fax: (+39) 051-6398-349
²National Nanotechnology Laboratory (NNL) of INFM-CNR and Dip. Ingegneria Innovazione, Università del Salento, Via Arnesano, 73100 Lecce (Italy)

Chem. Eur. J. 2009, 15, 1876 – 1885

Water-Soluble, Electroactive, and Photoluminescent Quaterthiophene-Dinucleotide Conjugates

Molecular Mechanics

Abstract: Quaterthiophene-dinucleotide conjugates 5′TA3′-t4-3′AT5′, 5′AA3′-t4-3′AA5′, and 5′TT3′-t4-3′TT5′ (TA: thymidine-adenosine, AA: adenosine-adenosine, TT: thymidine-thymidine) were synthesized and analyzed by a combination of spectroscopy and microscopy, electrical characterization, and theoretical calculations. Circular dichroism (CD) experiments demonstrated a transfer of chirality from the dinucleotides to quaterthiophene at high ionic strength and in cast films. The films were photoluminescent and electroactive. CDa nd photoluminescence spectra and current density/voltage plots (measured under dynamic vacuum) displayed significant variation on changing the dinucleotide scaffold. Molecular mechanics and molecular dynamics calculations indicated that the conformation and packing modes of the conjugates are the result of a balance between intra- and intermolecular nucleobase-thiophene stacking interactions and intramolecular hydrogen bonding between the nucleobases.

Silvia Alesi, Giorgia Brancolini, Manuela Melucci, Massimo Luigi Capobianco,

Alessandro Venturini, Nadia Camaioni, and Giovanna Barbarella

Chem. Eur. J. 2008, 14, 513 – 521

Growth of p- and n-Dopable Films from Electrochemically Generated C60 Cations

Density Functional

The formidable electron-acceptor properties of C₆₀ contrast with its difficult oxidations. Only recently it has become possible to achieve reversibility of more than one electrochemical anodic process versus the six reversible cathodic reductions. Here we exploit the reactivity of electrochemical oxidations of pure C₆₀ to grow a film of high thermal and mechanical stability on the anode. The new material differs remarkably from its precursor since it conducts both electrons and holes. Its growth and properties are consistently characterized by a host of techniques that include atomic force microscopy (AFM), Raman and infrared spectroscopies, X-ray-photoelectron spectroscopy (XPS), secondary-ion mass spectrometry (SIMS), scanning electron microscopy and energy-dispersive X-ray analysis (SEM-EDX), matrix-assisted laser desorption/ionization (MALDI), and a variety of electrochemical measurements.

Carlo Bruno, Massimo Marcaccio, Demis Paolucci, Carla Castellarin-Cudia, Andrea Goldoni, Alexey V. Streletskii, Thomas Drewello, Simona Barison, Alessandro Venturini, Francesco Zerbetto and Francesco Paolucci;

J. Am. Chem. Soc., 2008, 130 (12), pp 3788-3796