Marco Stenta's Publications List

Electrostatic Control of the Photoisomerization Efficiency and Optical Properties in Visual Pigments : On the Role of Counterion Quenching

2009-04-23T15:52:31Z

Hybrid QM(CASPT2//CASSCF/6âˆ’31G*)/MM(Amber) computations have been used to map the photoisomerization path of the retinal chromophore in Rhodopsin and explore the reasons behind the photoactivity efficiency and spectral control in the visual pigments. It is shown that while the electrostatic environment plays a central role in properly tuning the optical properties of the chromophore, it is a...

Gaia Tomasello, Gloria Olaso-Gonzaléz, Piero Altoè, Marco Stenta, Luis Serrano-Andrés, Manuela Merchàn, Giorgio Orlandi, Andrea Bottoni, Marco Garavelli (2009) Journal of the American Chemical Society 131: 14 5172-5186

A new route to thiopyran S,S-dioxide derivatives via an overall ring-enlargement protocol from 3-nitrothiophene

2008-12-02T09:16:07Z

(1E,3Z)-1-Aryl-4-methanesulfonyl-2-nitro-1,3-butadienes (8), derived from the initial ring-opening of 3-nitrothiophene (5), have been found to undergo a facile base-induced cyclization leading to thiopyran S,S-dioxides (9), thus furnishing a further example of effective ring-enlargement from 5- to 6-membered sulfur heterocycles. Compounds 9 are obtained as single racemic mixtures in satisfactory y...

Lara Bianchi, Massimo Maccagno, Giovanni Petrillo, Egon Rizzato, Fernando Sancassan, Elda Severi, Domenico Spinelli, Marco Stenta, Andrea Galatini, Cinzia Tavani (2009) Tetrahedron 65: 1 336-343

Synthesis of Ethyl 5-Hydroxyisoxazolidine-4-carboxylates via Michael Addition/Intramolecular Hemiketalisation

2008-12-11T17:29:36Z

The 1,4-addition of N,O-bis(trimethylsilyl)hydroxylamine to alkylideneacetoacetates gave, in high yield, new 5-hydroxyisoxazolidine-4-carboxylates. The results of the accurate computational investigation on the mechanism at the DFT level are in complete agreement with the experimental evidence and the crystallographic data. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008)

Fides Benfatti, Andrea Bottoni , Giuliana Cardillo , Luca Gentilucci , Magda Monari , Elisa Mosconi , Marco Stenta , Alessandra Tolomelli (2008) European Journal of Organic Chemistry 2008: 36 6119-6127

The Cycloaddition Reaction Between alpha-Bromo Vinylketenes and Imines : A Combined Experimental and Theoretical Study

2008-10-16T07:34:48Z

The unusual behaviour of alpha-bromo vinylketenes in the cycloaddition reactions with imines is described. This class of vinylketenes behaves as dienophiles in [2+2] reactions, but also displays an unusual diene reactivity in [4+2] reactions. Interestingly, the reactivity of alpha-bromo vinylketenes can be modulated via a fine tuning of the substituents. For instance, a methyl group in the beta-po...

Fides Benfatti, Andrea Bottoni , Giuliana Cardillo , Serena Fabbroni , Luca Gentilucci , Marco Stenta , Alessandra Tolomelli (2008) Advanced Synthesis & Catalysis http://dx.doi.org/10.1002/adsc.200800348 350: 14-15 2261-2273

The Catalytic Activity of Proline Racemase : A Quantum Mechanical/Molecular Mechanical Study

2008-10-16T07:34:48Z

M Stenta, M Calvaresi, P Altoe, D Spinelli, M Garavelli, A Bottoni (2008) Journal of Physical Chemistry B http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jp7104105 112: 4 1057-1059

COBRAMM (part 1) : a Tunable QM/MM Approach to Chemical Reactivity, Structure and Physico-Chemical Properties Prediction

2008-10-16T07:36:25Z

Piero Altoe, Marco Stenta, Andrea Bottoni, Marco Garavelli (2007) 685-688

An Unprecedented “Reverse” 1,2 Migration of a Nitro Group within an α-Aryl-β-nitroethenyl Moiety Driven by Steric and Stereoelectronic Effects

2008-10-16T07:34:48Z

Lara Bianchi, Gianluca Giorgi, Massimo Maccagno, Giovanni Petrillo, Egon Rizzato, Domenico Spinelli, Marco Stenta, Cinzia Tavani (2007) Letters in Organic Chemistry 4: 4 268-272

A tunable QM/MM approach to chemical reactivity, structure and physico-chemical properties prediction

2008-10-16T07:34:48Z

Abstract In the last decade combined quantum mechanic/ molecular mechanic (QM/MM) methods have been applied to a large variety of chemical problems. This paper describes a new QM/MM implementation that acts as a flexible computational environment. Specifically, geometry optimizations, frequency calculations and molecular dynamics can be performed on the investigated system that can be s...

Piero Altoe, Marco Stenta, Andrea Bottoni, Marco Garavelli (2007) Theoretical Chemistry Accounts : Theory, Computation, and Modeling (Theoretica Chimica Acta) http://dx.doi.org/10.1007/s00214-007-0275-9 118: 1 219-240

Improved Synthesis of Pyrroles and Indoles via Lewis Acid-Catalyzed Mukaiyama-Michael-Type Addition/Heterocyclization of Enolsilyl Derivatives on 1,2-Diaza-1,3-Butadienes. Role of the Catalyst in the Reaction Mechanism

2008-10-16T07:34:48Z

The Mukaiyama-Michael-type addition of various silyl ketene acetals or silyl enol ethers on some 1,2-diaza-1,3-butadienes proceeds at room temperature in the presence of catalytic amounts of Lewis acid affording by heterocyclization 1-aminopyrrol-2-ones and 1-aminopyrroles, respectively. 1-Aminoindoles have been also obtained by the same addition of 2-(trimethylsilyloxy)-1,3-cyclohexadiene on some...

Orazio A Attanasi, Gianfranco Favi Paolino Filippone, Samuele Lillini, Fabio Mantellini, Domenico Spinelli, Marco Stenta (2007) Advanced Synthesis & Catalysis http://dx.doi.org/10.1002/adsc.200600362 349: 6 907-915

COBRAMM : A Tunable QM/MM Approach to Complex Molecular Architectures. Modelling the Excited and Ground State Properties of Sized Molecular Systems

2008-10-16T07:37:57Z

Piero Altoe, Marco Stenta, Andrea Bottoni, Marco Garavelli (2007) 491-505

New computational evidence for the catalytic mechanism of carbonic anhydrase

2008-10-16T07:34:48Z

Abstract Some aspects of the catalytic mechanism of HCA have been investigated. Either a zinc-bound water or a zinc-bound hydroxide has been considered as a nucleophile attacking CO 2. No reaction path exists in the former case, while a transition state for the nucleophilic attack has been located in the latter (barrier of 7.6 kcal mol−1). This activation energy is determi...

Gian Miscione, Marco Stenta, Domenico Spinelli, Ernst Anders, Andrea Bottoni (2007) Theoretical Chemistry Accounts : Theory, Computation, and Modeling (Theoretica Chimica Acta) http://dx.doi.org/10.1007/s00214-007-0274-x 118: 1 193-201

Computational QM/MM Study of the Reaction Mechanism of Human Glutathione S-Transferase A3-3

2008-10-16T07:38:05Z

Matteo Calvaresi, Marco Stenta, Piero Altoe, Andrea Bottoni, Marco Garavelli, Domenico Spinelli (2007) 696-698

The Catalytic Activity of Diaminopimelate Epimerase : a QM/MM Study

2008-10-16T07:37:26Z

Marco Stenta, Matteo Calvaresi, Piero Altoe, Domenico Spinelli, Marco Garavelli, Andrea Bottoni (2007) 717-719

Retinal Photoisomerization in Rhodopsin : Electrostatic and Steric Catalysis

2008-10-16T07:36:59Z

Gaia Tomasello, Piero Altoe, Marco Stenta, Gloria Olaso-Gonzalez, Marco Garavelli, Giorgio Orlandi (2007) 727-730

Rhodopsin and GFP Chromophores : QM/MM Absorption Spectra in Solvent and Protein

2008-10-16T07:38:14Z

Piero Altoe, Marco Stenta, Marco Garavelli (2007) 689-692

The Catalytic Activity of Proline Racemase : a QM/MM Study

2008-10-16T07:37:39Z

Marco Stenta, Matteo Calvaresi, Piero Altoe, Domenico Spinelli, Marco Garavelli, Andrea Bottoni (2007) 720-723

COBRAMM (part 2) : an Overview on Some Computational Details; Geometry Optimization, Frequency Calculation, Analysis of the Results

2008-10-16T07:37:50Z

Marco Stenta, Piero Altoe, Andrea Bottoni, Marco Garavelli (2007) 714-716

Toward an Understanding of the Spectral Tuning in Rhodopsin

2008-10-16T07:38:22Z

Gloria Olaso-Gonzalez, Gaia Tomasello, Piero Altoe, Marco Stenta, Luis Serrano-Andres, Manuela Merchan, Marco Garavelli (2007) 710-712

Substituent effect on the electrochemical behaviour of some ortho-substituted (aryl)(2-nitrobenzo[b]thiophen-3-yl)amines. A combined experimental and computational study

2008-10-16T07:34:48Z

A Bottoni, B Cosimelli, E Scavetta, D Spinelli, R Spisani, M Stenta, D Tonelli (2006) Molecular Physics http://dx.doi.org/10.1080/00268970600909171 104: 18 2961-2982

Studio Teorico Del Meccanismo d'Azione della Proteinasi del Virus HIV-1 (Theoretical Study of the Reaction Mechanism of the HIV-1 Virus Proteinase)

2008-10-16T08:01:20Z

Marco Stenta, Andrea Bottoni, Fernando Bernardi (2003)