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Quantum-classical effective-modes dynamics of the ππ * → nπ* decay in 9H-adenine. A quadratic vibronic coupling model (71 visite)

Picconi D, Avila Ferrer FJ, Improta R, Lami A, Santoro F

Faraday Discuss (ISSN: 1359-6640), 2013; 163: 223-242.

Tipo di articolo: Journal Article,

Impact factor: 4.194

Impact factor a 5 anni: 4.193


Parole chiave: Adenine, Article, Chemical Model, Chemistry, Molecular Dynamics, Molecular Dynamics Simulation,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84881110392&partnerID=40&md5=2e9d2340e611a739851d8b209eba73e7

We present mixed quantum-classical simulation of the internal conversion between the lowest energy ππ* (SLa) and nπ* (Sn) excited electronic states in adenine in the gas phase, adopting a quadratic vibronic model (QVC), parametrized with the help of PBE0 density functional calculations. Our approach is based on a hierarchical representation of the QVC Hamiltonian and a subsequent treatment of the most relevant coordinates at accurate time-dependent quantum level and of the other 'bath' modes at classical level. We predict an ultrafast transfer (∼30 fs) of ≈75% of the initial population excited on SLa to Sn. Within an adiabatic picture, on the same timescale the wave packet concentrates almost completely on the lowest S1 state, where however it shows a very broad distribution with different characteristics (due to the different 'diabatic' character). It is shown that the proposed methodology offers a practicable route to describe the quantum dynamics of internal conversion processes in large semi-rigid systems. © 2013 The Royal Society of Chemistry.
*** IBB - CNR ***

Scuola Normale Superiore di Pisa, Piazza dei Cavalieri 7, I-56126 Pisa, Italy

Technische Universität München, Lehrstuhl für Theoretische Chemie, Lichtenbergstraße 4, D-85747 Garching, Germany

CNR-Consiglio Nazionale Delle Ricerche, Istituto di Chimica Dei Composti Organo Metallici (ICCOM-CNR), UOS di Pisa Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy

University of Málaga, Physical Chemistry, Faculty of Science, Málaga 29071, Spain

University of M laga, Physical Chemistry, Faculty of Science, M laga 29071, Spain
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De Capua A, Goodman M, Amino Y, Saviano M, Benedetti E
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-7633electronic), 2006 Feb; 7(2): 377-387.
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* The importance of dynamic effects on the enzyme activity: X-ray structure and molecular dynamics of onconase mutants (86 visite)
Merlino A, Mazzarella L, Carannante A, Di Fiore A, Di Donato A, Notomista E, Sica F
J Biol Chem Journal Of Biological Chemistry (ISSN: 0021-9258, 1083-351x), 2005 May 6; 280(18): 17953-17960.
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* Insight into ribonuclease A domain swapping by molecular dynamics unfolding simulations (72 visite)
Esposito L, Daggett V
Biochemistry (ISSN: 0006-2960, 1520-4995, 1520-4995electronic), 2005 Mar 8; 44(9): 3358-3368.
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* Open interface and large quaternary structure movements in 3D domain swapped proteins: Insights from molecular dynamics simulations of the C-terminal swapped dimer of ribonuclease (101 visite)
Merlino A, Ceruso MA, Vitagliano L, Mazzarella L
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2005 Mar; 88(3): 2003-2012.
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* Checking the pH-induced conformational transition of prion protein by molecular dynamics simulations: Effect of protonation of histidine residues (88 visite)
Langella E, Improta R, Barone V
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2004 Dec; 87(6): 3623-3632.
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* A molecular dynamics study on the conformational stability of PrP 180-193 helix II prion fragment (75 visite)
Pappalardo M, Milardi D, La Rosa C, Zannoni C, Rizzarelli E, Grasso D
Chemical Physics Letters (ISSN: 0009-2614), 2004 Jun 1; 390(4-6): 511-516.
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* Free energy perturbation and molecular dynamics calculations of copper binding to azurin (80 visite)
Pappalardo M, Milardi D, Grasso DM, La Rosa C
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2003 Apr 30; 24(6): 779-785.
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* Global and local motions in ribonuclease A: A molecular dynamics study (78 visite)
Merlino A, Vitagliano L, Ceruso M, Di Nola A, Mazzarella L
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2002 Nov 15; 65(4): 274-283.
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* Comparison of control of Listeria by nitric oxide redox chemistry from murine macrophages and no donors: Insights into listeriocidal activity of oxidative and nitrosative stress (83 visite)
Ogawa R, Pacelli R, Espey MG, Miranda KM, Friedman N, Kim SM, Cox G, Mitchell JB, Wink DA, Russo A
Free Radic Biol Med Free Radical Biology And Medicine (ISSN: 0891-5849, 0891-5849linking), 2001 Feb 1; 30(3): 268-276.
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Erratum: Solid state and solution conformation of 6-{4-[N-tert- butoxycarbonyl-N-(N'-ethyl)propanamide]imidazolyl}-6- deoxycyclomaltoheptaose: Evidence of self-inclusion of the boc group within the β-cyclodextrin cavity (European Journal of Organic Chemistry (2000) (1065-1076)) (88 visite)
Impellizzeri G, Pappalardo G, D'Alessandro F, Rizzarelli E, Saviano M, Iacovino R, Benedetti E, Pedone C
Eur J Org Chem (ISSN: 1434-193x), 2000; (12): 2345-2345.
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Molecular dynamics simulation in vacuo and in solution of [Aib5, 6-D- Ala8] Cyclolinopeptide A: A conformational and comparative study (66 visite)
Saviano M, Rossi F, Pavone V, Di Blasio B, Pedone C
J Biomol Struct Dyn (ISSN: 0739-1102, 1538-0254electronic, 0739-1102linking), 1992 Jun; 9(6): 1045-1060.
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Impact factor totale: 220.929 (215.62 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 224.539 (218.701 escludendo Abstract e Conferenze).

Interrogazione bibliografica effettuata: (([btitle] "Chemical Model" OR [btitle] "Chemistry" OR [btitle] "Molecular Dynamics" OR [btitle] "Molecular Dynamics Simulation" OR [btitle] "classical") AND NOT [id] = 10627)







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