Home Ricerca Sedi Chi siamo Organigramma Personale Contatti Didattica Login Documenti EN
Progetti in evidenza
INCIPIT
(Link esterno)

ISTAPCA
(1182 visite)

Fondo Europeo Pesca
(591 visite)

Euro-BioImaging
(Link esterno)

Fondazione Veronesi
(Link esterno)

LightDyNAmics
(1050 visite)

 INMiND
(1160 visite)

Instruct-IT
(Link esterno)

 PRIN
(1294 visite)

 eHealthNet
(1062 visite)

Ponrec
(1004 visite)

MFAG Grant
(1101 visite)

MERIT
(Link esterno)


Collegamenti



Quantum-classical effective-modes dynamics of the ππ * → nπ* decay in 9H-adenine. A quadratic vibronic coupling model (92 visite)

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

Faraday Discuss (ISSN: 1359-6640, 1359-6640print, 1359-6640linking), 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
Crespo-Hernandez, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem. Rev., 104, p. 197

Middleton, C.T., De La Harpe, K., Su, C., Law, U.K., Crespo-Hernández, C.E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, p. 217

Markovitsi, D., Gustavsson, T., Vayá, I., (2010) J. Phys. Chem. Lett., 1, p. 3271

Gustavsson, T., Improta, R., Markovitsi, D., (2010) J. Phys. Chem. Lett., 1, p. 2025

Barbatti, M., Lan, Z., Crespo-Otero, R., Szymczak, J.J., Lischka, H., Thiel, W., (2012) J. Chem. Phys., 137, pp. 22A503

Barbatti, M., Lischka, H., (2008) J. Am. Chem. Soc., 130, p. 6831

Fabiano, E., Thiel, W., (2008) J. Phys. Chem. A, 112, p. 6859

Mitric, R., Werner, U., Wohlgemuth, M., Seifert, G., Bonacic-Koutecky, V., (2009) J. Phys. Chem. A, 113, p. 12700

Barbatti, M., Aquino, A.J.A., Szymczak, J.J., Nachtigallová, D., Hobza, P., Lischka, H., (2010) Proc. Natl. Acad. Sci. U. S. A., 107, p. 21453

Lei, Y., Yuan, S., Dou, Y., Wang, Y., Wen, Z., (2008) J. Phys. Chem. A, 112, p. 8497

Alexandrova, A.N., Tully, J.C., Granucci, G., (2010) J. Phys. Chem. B, 114, p. 12116

Perun, S., Sobolewski, A.L., Domcke, W., (2005) J. Am. Chem. Soc., 127, p. 6257

Serrano-Andres, L., Merchan, M., Borin, A.C., (2006) Proc. Natl. Acad. Sci. U. S. A., 103, p. 8691

Conti, I., Garavelli, M., Orlandi, G., (2009) J. Am. Chem. Soc., 131, p. 16108

Satzger, H., Townsend, D., Zgierski, M.Z., Patchkovskii, S., Ullrich, S., Stolow, A., (2006) Proc. Natl. Acad. Sci. U. S. A., 103, p. 10196

Plützer, C., Kleinermanns, K., (2002) Phys. Chem. Chem. Phys., 4, p. 4877

Kim, N.J., Kang, H., Park, Y.D., Kim, S.K., (2004) Phys. Chem. Chem. Phys., 6, p. 2802

Nir, E., Kleinermanns, K., Grace, L., De Vries, M.S., (2001) J. Phys. Chem. A, 105, p. 5106

Ullrich, S., Schults, T., Zgierski, M.Z., Stolow, A., (2004) J. Am. Chem. Soc., 126, p. 2262

Evans, N.L., Ullrich, S., (2010) J. Phys. Chem. A, 114, p. 11225

Bisgaard, C.Z., Stazger, H., Ullrich, S., Stolow, A., (2009) ChemPhysChem, 10, p. 101

Tully, J.C., (1998) Faraday Discuss., 110, p. 407

Cederbaum, L.S., Gindensperger, E., Burghardt, I., (2005) Phys. Rev. Lett., 94, p. 113003

Gindensperger, E., Köppel, H., Cederbaum, L.S., (2007) J. Chem. Phys., 126, p. 034106

Köppel, H., Domcke, W., Cederbaum, L.S., (1984) Adv. Chem. Phys., 57, p. 59

Raab, A., Worth, G.A., Meyer, H.-D., Cederbaum, L.S., (1999) J. Chem. Phys., 110, p. 2

Biczysko, M., Bloino, J., Santoro, F., Barone, V., (2011) Computational Strategies for Spectroscopy: From Small Molecules to Nanosystems, , V. Barone, Wiley, Chichester, UK, p. 361

Lami, A., Santoro, F., (2011) Computational Strategies for Spectroscopy: From Small Molecules to Nano Systems, , V. Barone, Wiley, Chichester, UK, p. 475

Picconi, D., Lami, A., Santoro, F., (2012) J. Chem. Phys., 136, p. 244104

Burghardt, I., Giri, K., Worth, G.A., (2008) J. Chem. Phys., 129, p. 174104

Martinazzo, R., Hughes, K.H., Martelli, F., Burghardt, I., (2010) Chem. Phys., 377, p. 21

Martinazzo, R., Vacchini, B., Hughes, K.H., Burghardt, I., (2011) J. Chem. Phys., 134, p. 011101

Wang, H., Thoss, M., Miller, W.H., (2001) J. Chem. Phys., 115, p. 2979

Meyer, H.D., Köppel, H., (1984) J. Chem. Phys., 81, p. 2605

Santoro, F., Petrongolo, C., Lami, A., (2000) J. Chem. Phys., 113, p. 4073

Santoro, F., Improta, R., Barone, V., (2009) Theor. Chem. Acc., 123, p. 273

Picconi, D., Barone, V., Lami, A., Santoro, F., Improta, R., (2011) ChemPhysChem, 12, p. 1957

Duschinsky, F., (1937) Acta Physicochim. URSS, 18, p. 132

Lanczos, C., (1950) Res. Nat. Bur. Stand., 45, p. 225

Park, T.J., Light, J.C., (1986) J. Chem. Phys., 85, p. 5870

Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158

Enzerhof, M., Scuseria, G.E., (1999) J. Chem. Phys., 110, p. 5029

Frisch, M.J., Trucks, G.W., Schlegel, H.B., (2009) Gaussian 09, Revision A.2, , Gaussian, Inc., Wallingford CT

Leforestier, C., Bisseling, R.H., Cerjan, C., Feit, M.D., Friesner, R., Guldberg, A., Hammerich, A., Kosloff, R., (1991) J. Comput. Phys., 94, p. 59

Press, W.H., Teukolsky, S.A., Vetterling, W.T., Flannery, B.P., Numerical Recipes, , in, Cambridge University Press, p. 1192

Köppel, H., (1983) Chem. Phys., 77, p. 359

Döscher, M., Köppel, (1997) Chem. Phys., 225, p. 93

Barbatti, M., Ullrich, S., (2011) Phys. Chem. Chem. Phys., 13, p. 15492

Middleton, C. T., De La Harpe, K., Su, C., Law, U. K., Crespo-Hern ndez, C. E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, p. 217

Alexandrova, A. N., Tully, J. C., Granucci, G., (2010) J. Phys. Chem. B, 114, p. 12116

Pl tzer, C., Kleinermanns, K., (2002) Phys. Chem. Chem. Phys., 4, p. 4877

Kim, N. J., Kang, H., Park, Y. D., Kim, S. K., (2004) Phys. Chem. Chem. Phys., 6, p. 2802

Evans, N. L., Ullrich, S., (2010) J. Phys. Chem. A, 114, p. 11225

Bisgaard, C. Z., Stazger, H., Ullrich, S., Stolow, A., (2009) ChemPhysChem, 10, p. 101

Tully, J. C., (1998) Faraday Discuss., 110, p. 407

Cederbaum, L. S., Gindensperger, E., Burghardt, I., (2005) Phys. Rev. Lett., 94, p. 113003

K ppel, H., Domcke, W., Cederbaum, L. S., (1984) Adv. Chem. Phys., 57, p. 59

Raab, A., Worth, G. A., Meyer, H. -D., Cederbaum, L. S., (1999) J. Chem. Phys., 110, p. 2

Meyer, H. D., K ppel, H., (1984) J. Chem. Phys., 81, p. 2605

Park, T. J., Light, J. C., (1986) J. Chem. Phys., 85, p. 5870

Frisch, M. J., Trucks, G. W., Schlegel, H. B., (2009) Gaussian 09, Revision A. 2, , Gaussian, Inc., Wallingford CT

Press, W. H., Teukolsky, S. A., Vetterling, W. T., Flannery, B. P., Numerical Recipes, , in, Cambridge University Press, p. 1192

K ppel, H., (1983) Chem. Phys., 77, p. 359

D scher, M., K ppel, (1997) Chem. Phys., 225, p. 93

Nessun risultato.

Contiene: [X]      Estesa         Autori: [X]      Tipo di lavoro: [X]
Data iniziale: Data finale: [X]      Sede: Affiliazione IBB     
    
[Pulisci modulo]
Langella E, Buonanno M, Vullo D, Dathan N, Leone M, Supuran C, De Simone G, Monti SM
* Biochemical, biophysical and molecular dynamics studies on the proteoglycan-like domain of carbonic anhydrase IX (50 visite)
Cell Mol Life Sci, 2018 Sep; 75: 3283-3296.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Squeglia F, Ruggiero A, Berisio R
* Chemistry of Peptidoglycan in Mycobacterium tuberculosis life style: an off-the-wall balance of synthesis and degradation (147 visite) (PDF 110 visite)
Chemistry (ISSN: 1521-3765electronic, 0947-6539linking), 2018; 24: 2533-2546.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Sciacca MFM, Romanucci V, Zarrelli A, Monaco I, Lolicato F, Spinella N, Galati C, Grasso G, D'Urso L, Romeo M, Diomede L, Salmona M, Bongiorno C, Di Fabio G, La Rosa C, Milardi D
* Inhibition of Abeta Amyloid Growth and Toxicity by Silybins: The Crucial Role of Stereochemistry (85 visite) (PDF 87 visite)
Acs Chem Neurosci (ISSN: 1948-7193electronic, 1948-7193linking), 2017 Jun 09; N/D: N/D-N/D.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Barone D, Balasco N, Autiero I, Vitagliano L
* The dynamic properties of the Hepatitis C Virus E2 envelope protein unraveled by molecular dynamics (77 visite)
J Biomol Struct Dyn (ISSN: 1538-0254electronic, 0739-1102linking), 2016 Dec; N/D: 1-12.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R, Santoro F, Blancafort L
* Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases (127 visite)
Chemical Reviews (ISSN: 0009-2665), 2016; 116(6): 3540-3593.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Autiero I, Saviano M, Langella E
* Conformational studies of chiral D-Lys-PNA and achiral PNA system in binding with DNA or RNA through a molecular dynamics approach (146 visite)
Eur J Med Chem (ISSN: 0223-5234, 1768-3254, 1768-3254electronic), 2015 Feb 16; 91: 109-117.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Balasco N, Barone D, Vitagliano L
* Structural conversion of the transformer protein RfaH: new insights derived from protein structure prediction and molecular dynamics simulations (142 visite)
J Biomol Struct Dyn (ISSN: 0739-1102, 1538-0254electronic), 2015 Jan 12; 33(10): 2173-2179.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Molinaro A, Holst O, Lorenzo FD, Callaghan M, Nurisso A, D'Errico G, Zamyatina A, Peri F, Berisio R, Jerala R, Jiménez-Barbero J, Silipo A, Martín-Santamarí S
* Chemistry of lipid a: At the heart of innate immunity (191 visite) (PDF 185 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2015 Jan 7; 21(2): 500-519.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Petrone A, Cerezo J, Ferrer FJA, Donati G, Improta R, Rega N, Santoro F
* Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches (125 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5426-5438.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Carbonniere P, Pouchan C, Improta R
* Intramolecular vibrational redistribution in the non-radiative excited state decay of uracil in the gas phase: An ab initio molecular dynamics study (121 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2015; 17(17): 11615-11626.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Milardi D, Pappalardo M
* Molecular dynamics: New advances in drug discovery (107 visite)
Eur J Med Chem (ISSN: 0223-5234, 1768-3254, 1768-3254electronic), 2015; 91: 1-3.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Lolicato F, Raudino A, Milardi D, La Rosa C
* Resveratrol interferes with the aggregation of membrane-bound human-IAPP: A molecular dynamics study (166 visite)
Eur J Med Chem (ISSN: 0223-5234, 1768-3254, 1768-3254electronic), 2015; 92: 876-881.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Bellia F, Rizzarelli E, Vecchio G
* The chemistry of carnosine derivatives (87 visite)
Food And Nutritional Components In Focus (ISSN: 2045-1695), 2015; 2015-January(8): 61-83.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R, Ferrer FJ, Stendardo E, Santoro F
* Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations (53 visite)
Chemphyschem (ISSN: 1439-7641electronic, 1439-4235linking), 2014 Oct 20; 15(15): 3320-3333.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Autiero I, Saviano M, Langella E
* Molecular Dynamics Simulations Of Pna-Pna And Pna-Dna Duplexes By The Use Of New Parameters Implemented In The Gromacs Package: A Conformational And Dynamics Study (123 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2014; 16(5): 1868-1874.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Petruk AA, Varriale S, Coscia MR, Mazzarella L, Merlino A, Oreste U
* The Structure Of The Cd3 Zeta Zeta Transmembrane Dimer In Popc And Raft-Like Lipid Bilayer: A Molecular Dynamics Study (119 visite)
Biochim Biophys Acta (ISSN: 0005-2736, 0006-3002e), 2013 Nov; 1828(11): 2637-2645.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Squeglia F, Romanò MF, Ruggiero A, Vitagliano L, De Simone A, Berisio R
* Carbohydrate recognition by RpfB from mycobacterium tuberculosis unveiled by crystallographic and molecular dynamics analyses (104 visite)
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2013 Jun 4; 104(11): 2530-2539.
Dettagli    Esporta in BibTeX    Esporta in EndNote

De Simonea A, Stanzione F, Marasco D, Vitagliano L, Esposito L
* The Intrinsic Stability Of The Human Prion Beta-Sheet Region Investigated By Molecular Dynamics (144 visite)
Journal Of Biomolecular Structure & Dynamics, 2013 May 1; 31(5): 441-452.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Pacelli R, Conson M, Cella L, Liuzzi R, Troncone G, Iorio V, Solla R, Farella A, Scala S, Pagliarulo C, Salvatore M
* Radiation therapy following surgery for localized breast cancer: Outcome prediction by classical prognostic factors and approximated genetic subtypes (120 visite)
J Rad Res Journal Of Radiation Research (ISSN: 1349-9157, 0449-3060, 1349-9157electronic), 2013 Mar 1; 54(2): 292-298.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Autiero I, Langella E, Saviano M
* Insights Into The Mechanism Of Interaction Between Trehalose-Conjugated Beta-Sheet Breaker Peptides And Aβ(1-42) Fibrils By Molecular Dynamics Simulations (142 visite)
Molecular Biosystems (ISSN: 1742-206x, 1742-2206), 2013; 9(11): 2835-2841.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Accardo A, Ringhieri P, Tesauro D, Morelli G
* Liposomes derivatized with tetrabranched neurotensin peptides via click chemistry reactions (130 visite)
New Journal Of Chemistry (ISSN: 1144-0546), 2013; 37(11): 3528-3534.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R
* Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study (108 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Dec 13; 116(49): 14261-14274.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Caruso P, Causà M, Cimino P, Crescenzi O, D'Amore M, Improta R, Pavone M, Rega N
* Effects of molecular dynamics and solvation on the electronic structure of molecular probes (110 visite)
Theor Chem Acc (ISSN: 1432-881x), 2012 Apr; 131(4): 1211-1212.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Merlino A, Vitiello G, Grimaldi M, Sica F, Busi E, Basosi R, D’Ursi A, Fragneto G, Paduano L, D’Errico G
* Destabilization of Lipid Membranes by a Peptide Derived from Glycoprotein gp36 of Feline Immunodeficiency Virus: A Combined Molecular Dynamics/Experimental Study (94 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Jan 12; 116(1): 401-412.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Avitabile C, Moggio L, D'Andrea LD, Pedone C, Romanelli A
* Development of an efficient and low-cost protocol for the manual PNA synthesis by Fmoc chemistry (125 visite)
Tetrahedron Letters (ISSN: 0040-4039), 2010 Jul 21; 51(29): 3716-3718.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Berisio R, Baram D, Keinan E
* Nobel prize in chemistry 2009: When biology turns into chemistry (78 visite)
Isr J Chem (ISSN: 0021-2148), 2010 Jun; 50(1): 24-26.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Merlino A, Vergara A, Sica F, Aschi M, Amadei A, Di Nola A, Mazzarella L
* Free-Energy Profile for CO Binding to Separated Chains of Human and Trematomus newnesi Hemoglobin: Insights from Molecular Dynamics Simulations and Perturbed Matrix Method (88 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 May 27; 114(20): 7002-7008.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Giordano D, Boechi L, Vergara A, Marti MA, Samuni U, Dantsker D, Grassi L, Estrin DA, Friedman JM, Mazzarella L, Di Prisco G, Verde C
* The hemoglobins of the sub-Antarctic fish Cottoperca gobio, a phyletically basal species - oxygen-binding equilibria, kinetics and molecular dynamics (116 visite)
Febs Journal (ISSN: 1742-464x), 2009 Apr; 276(8): 2266-2277.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Vitagliano L, Ruggiero A, Pedone C, Berisio R
* Molecular dynamics studies of the P pilus rod subunit PapA (100 visite)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2009 Mar; 15(3): 192-199.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Sgarlata C, Bonaccorso C, Gulino FG, Zito V, Arena G, Sciotto D
* Sterochemistry And Thermodynamics Of The Inclusion Of Aliphatic And Aromatic Anionic Guests In A Tetracationic Calix [4] Arene In Acidic And Neutral Aqueous Solutions (75 visite)
New Journal Of Chemistry, 2009; 33: 991-991.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Vitagliano L, Esposito L, Pedone C, De Simone A
* Stability of single sheet GNNQQNY aggregates analyzed by replica exchange molecular dynamics: antiparallel versus parallel association (143 visite)
Biochem Biophys Res Commun (ISSN: 1090-2104, 0006-291x, 1090-2104electronic), 2008 Dec 26; 377(4): 1036-1041.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Milardi D, Pappalardo M, Pannuzzo M, Grasso DM, Rosa CL
* The role of the Cys2-Cys7 disulfide bridge in the early steps of Islet amyloid polypeptide aggregation: A molecular dynamics study (131 visite)
Chemical Physics Letters (ISSN: 0009-2614), 2008 Oct 1; 463(4-6): 396-399.
Dettagli    Esporta in BibTeX    Esporta in EndNote

De Simone A, Esposito L, Pedone C, Vitagliano L
* Insights into stability and toxicity of amyloid-like oligomers by replica exchange molecular dynamics analyses (105 visite)
Biophysical Journal (ISSN: 1542-0086, 0006-3495), 2008 Sep 15; 95(4): 1965-1973.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Esposito L, Paladino A, Pedone C, Vitagliano L
* Insights into structure, stability, and toxicity of monomeric and aggregated polyglutamine models from molecular dynamics simulations (103 visite)
Biophysical Journal (ISSN: 1542-0086, 0006-3495), 2008 May 15; 94(10): 4031-4040.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Staiano M, Saviano M, Herman P, Grycznyski Z, Fini C, Varriale A, Parracino A, Kold AB, Rossi M, D'Auria S
* Time-resolved fluorescence spectroscopy and molecular dynamics simulations point out the effects of pressure on the stability and dynamics of the porcine odorant-binding protein (127 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2008; 89(4): 284-291.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Pietropaolo A, Raiola L, Muccioli L, Tiberio G, Zannoni C, Fattorusso R, Isernia C, La Mendola D, Pappalardo G, Rizzarelli E
* An NMR and molecular dynamics investigation of the avian prion hexarepeat conformational features in solution (100 visite)
Chemical Physics Letters (ISSN: 0009-2614), 2007 Jul 6; 442(1-3): 110-118.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Vitagliano L, Ruggiero A, Pedone C, Berisio R
* A Molecular Dynamics Study of Pilus Subunits: Insights into Pilus Biogenesis (130 visite)
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2007 Apr 6; 367(4): 935-941.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Pappalardo M, Milardi D, Grasso D, La Rosa C
* Steered molecular dynamics studies reveal different unfolding pathways of prions from mammalian and non-mammalian species (100 visite)
New Journal Of Chemistry (ISSN: 1144-0546), 2007; 31(6): 901-905.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Esposito L, Pedone C, Vitagliano L
* Molecular dynamics analyses of cross-beta-spine steric zipper models: beta-sheet twisting and aggregation (154 visite)
Proc Natl Acad Sci U S A (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2006 Sep 1; 103(31): 11533-11538.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Langella E, Improta R, Crescenzi O, Barone V
* Assessing the acid-base and conformational properties of histidine residues in human prion protein (125-228) by means of pKα calculations and molecular dynamics simulations (148 visite)
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2006 Jul 1; 64(1): 167-177.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Merlino A, Esposito L, Vitagliano L
* Polyglutamine Repeats And Beta-Helix Structure: Molecular Dynamics Study (119 visite)
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2006 Jun 1; 63(4): 918-927.
Dettagli    Esporta in BibTeX    Esporta in EndNote

De Capua A, Goodman M, Amino Y, Saviano M, Benedetti E
* Conformation analysis of aspartame-based sweeteners by NMR spectroscopy, molecular dynamics simulations, and X-ray diffraction studies (171 visite)
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-7633electronic), 2006 Feb; 7(2): 377-387.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Merlino A, Mazzarella L, Carannante A, Di Fiore A, Di Donato A, Notomista E, Sica F
* The importance of dynamic effects on the enzyme activity: X-ray structure and molecular dynamics of onconase mutants (108 visite)
J Biol Chem Journal Of Biological Chemistry (ISSN: 0021-9258, 1083-351x), 2005 May 6; 280(18): 17953-17960.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Esposito L, Daggett V
* Insight into ribonuclease A domain swapping by molecular dynamics unfolding simulations (94 visite)
Biochemistry (ISSN: 0006-2960, 1520-4995, 1520-4995electronic), 2005 Mar 8; 44(9): 3358-3368.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Merlino A, Ceruso MA, Vitagliano L, Mazzarella L
* 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 (124 visite)
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2005 Mar; 88(3): 2003-2012.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Langella E, Improta R, Barone V
* Checking the pH-induced conformational transition of prion protein by molecular dynamics simulations: Effect of protonation of histidine residues (113 visite)
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2004 Dec; 87(6): 3623-3632.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Pappalardo M, Milardi D, La Rosa C, Zannoni C, Rizzarelli E, Grasso D
* A molecular dynamics study on the conformational stability of PrP 180-193 helix II prion fragment (97 visite)
Chemical Physics Letters (ISSN: 0009-2614), 2004 Jun 1; 390(4-6): 511-516.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Pappalardo M, Milardi D, Grasso DM, La Rosa C
* Free energy perturbation and molecular dynamics calculations of copper binding to azurin (103 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2003 Apr 30; 24(6): 779-785.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Merlino A, Vitagliano L, Ceruso M, Di Nola A, Mazzarella L
* Global and local motions in ribonuclease A: A molecular dynamics study (97 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2002 Nov 15; 65(4): 274-283.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Ogawa R, Pacelli R, Espey MG, Miranda KM, Friedman N, Kim SM, Cox G, Mitchell JB, Wink DA, Russo A
* 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 (111 visite)
Free Radic Biol Med (ISSN: 0891-5849, 0891-5849linking, 1873-4596electronic), 2001 Feb 1; 30(3): 268-276.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Impellizzeri G, Pappalardo G, D'Alessandro F, Rizzarelli E, Saviano M, Iacovino R, Benedetti E, Pedone C
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)) (112 visite)
Eur J Org Chem (ISSN: 1434-193x), 2000; (12): 2345-2345.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Saviano M, Rossi F, Pavone V, Di Blasio B, Pedone C
Molecular dynamics simulation in vacuo and in solution of [Aib5, 6-D- Ala8] Cyclolinopeptide A: A conformational and comparative study (102 visite)
J Biomol Struct Dyn (ISSN: 0739-1102, 1538-0254electronic, 0739-1102linking), 1992 Jun; 9(6): 1045-1060.
Dettagli    Esporta in BibTeX    Esporta in EndNote



52 Records (50 escludendo Abstract e Conferenze).
Impact factor totale: 227.65 (222.341 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 224.539 (218.701 escludendo Abstract e Conferenze).







    Esporta in BibTeX    Esporta in EndNote

Ultima modifica di Marco Comerci in data Monday 16 November 2015, 7:27:10
92 visite. Ultima visita in data Monday 22 October 2018, 1:40:42

Webmaster and developer: Marco Comerci
Per problemi e suggerimenti: adminibb.cnr.it
Ultimo aggiornamento: Thursday 15 November 2018, 17:18:12