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Accueil du site > Pages Personnelles > Gaigeot Marie-Pierre > Publications

Publications

PLEASE GO TO http://mpgaigeot-research.fr/ FOR MY CURRENT WEBSITE - The present website is not maintained anymore -

My email address is : mgaigeot@univ-evry.fr




2011
45. D. Bovi, A. Mezzetti, R. Vuilleumier, M.-P. Gaigeot, B. Chazallon, R. Spezia, L. Guidoni
- Environmental Effects on Vibrational Properties of Carotenoids : Experiments and Calcula- tions on Peridinin,
- [In Press in Phys. Chem. Chem. Phys., DOI :10.1039/C1CP21985E ; ]
44. Y. Jeanvoine, M.-P. Gaigeot, W. L. Hase, K. Song, R. Spezia
- Collision Induced Dissociation of Protonated Urea with N2 : Effects of Rotational Energy on Reactivity and Energy Transfer via Chemical Dynamics Simulations.,
- [In Press in Int. J. Mass Spectrom., July 2011, Special Issue Prof. J. R. Eyler ; http://dx.doi.org/10.1016/j.ijms.2011.07.029 ; ]
43. A. Sediki, L. C. Snoek, M.-P. Gaigeot
- Intermolecular vibrational anharmonicities directly revealed from DFT-based molecular dynamics simulations of the Ala7H+ protonated peptide.,
- [In Press in Int. J. Mass Spectrom., Special Issue Prof. J. R. Eyler ; http://dx.doi.org/10.1016/j.ijms.2011.06.016 (2011) ; ]
42. P. Lopez-Tarifa, M.-A. Hervé du Penhoat, R. Vuilleumier, M.-P. Gaigeot, I. Tavernelli, A. Le Padellec, J.-P. Champeaux, M. Alcami, P. Moretto-Capelle, F. Martin, M.-F. Politis
- Ultrafast non-adiabatic fragmentation dynamics of doubly charged uracil in gas phase,
- Phys. Rev. Lett. 107:023202 (2011) ;
41. M.P. Gaigeot, N.A. Besley, J.D. Hirst
- Modelling the Infrared and Circular Dichroism Spec- troscopy of a bridged Cyclic Diamide,
- J. Phys. Chem. B. 115:5526 (2011) ;
2010
40. M.-P. Gaigeot, A. Cimas, M. Seydou, J.-Y. Kim, S. Lee and J.-P. Schermann
- Proton transfer from the inactive gas-phase nicotine structure to the bioactive aqueous phase structure. ,
- J. Am. Chem. Soc. 132:18067 (2010) ;
39. M.-P. Gaigeot
- Infrared spectroscopy of the Alanine dipeptide analog in liquid water with DFT-MD. Direct evidence for PII-beta conformations. ,
- Phys. Chem. Chem. Phys., 12:10198 (2010) ; Special issue : Water in biological systems.
38. C. Terrier, P. Vitorge, M.-P. Gaigeot, R. Spezia, R. Vuilleumier
- DFT-based molecular dynamics study of hydration and electronic properties of aqueous La3+ ,
- J. Chem. Phys., 133:044509 (2010)
37. M.-P. Gaigeot
- Theoretical spectroscopy of floppy peptides at room temperature. A DFTMD perspective : gas and aqueous phase.,
- Perspective paper in Phys. Chem. Chem. Phys., Special issue : Biomolecular structures, from isolated molecules to living cells, 12:3336-59 (2010)
36. A. Cimas, M.-P. Gaigeot
- DFT-MD and vibrational anharmonicities of a phosphorylated amino acid. Success and failure ,
- Phys. Chem. Chem. Phys., 12:3501 (2010) Special issue : Biomolecular structures, from isolated molecules to living cells
35. C.R. Stia, M.-P. Gaigeot, R. Vuilleumier, O. A. Fojon, M.-A. Hervé du Penhoat, M.-F. Politis
- Theoretical Investigation of the Ultrafast Dissociation of Core-Ionized Biomolecules Immersed in Liquid Water,
- In Press in Eur. J. Phys., Dec 2009 - Topical issue on "Exploring radiation damage processes in biosystems at the molecular level : modeling and applications"
34. M.-P.Gaigeot, P. Lopez-Tarifa, F. Martin, M. Alcami, R. Vuilleumier, I. Tavernelli, M.-A. Hervé du Penhoat, M.-F. Politis
- Theoretical Investigation of the Ultrafast Dissociation of Ionised Biomolecules Immersed in Water : Direct and Indirect Effects,
- Mutation Research - Reviews in Mutation Research, Special Issue : Spatio-Temporal Radiation Biology, 704:45 (2010)
2009
33. R. Spezia, J.-Y. Salpin, M.-P. Gaigeot, W. L. Hase, K. Song
- Protonated Urea Collision-Induced Dissociation. Comparison of experiments and chemical dynamics simulations,
- J. Phys. Chem. A., 113:13853 (2009)
32 A. Cimas, P. Maitre, G. Ohanessian, M.-P. Gaigeot
- Molecular dynamics and room temperature vibrational properties of deprotonated phosphorylated serine,
- J. Chem. Theory. Comput., 5:2388 (2009)
31 M.-P. Gaigeot
- Unravelling the conformational dynamics of the aqueous Alanine dipeptide with first principle molecular dynamics,
- J. Phys. Chem. B. (Letters Section), 113:10059 (2009)
30 L. Adoui, A. Cassimi, B. Gervais, L. Guillaume, S. Legendre, P. Lopez-Tarifa, M.-F. Politis, M. A. Herve du Penhoat, R. Vuilleumier, M.-P. Gaigeot, I. Tavernelli, M. Alcami, F. Martin
- Ionization and fragmentation of water clusters by fast highly charged ions.,
- J. Phys. B : At. Mol. Opt. Phys., 42:075101 (2009)
29 A. Cimas, T.D. Vaden, T. S. J. A. de Boer, L.C. Snoek, M.-P. Gaigeot
- Vibrational Spectra of Small Protonated Peptides from Finite Temperature MD Simulations and IRMPD Spectroscopy
- J. Chem. Theor. Comput., 5:1068 (2009)
28. M. Duvail, P. d’Angelo, M.-P. Gaigeot, P. Vitorge, and R. Spezia
- What �� ?rst principles molecular dynamics can tel l us about EXAFS spectroscopy of radioactive heavy metal cations in water.
- Radiochim. Acta., 97:339 (2009)
27. M. Souaille, H. Loirat, D. Borgis and M.-P. Gaigeot.
-  MDVRY : a simulation package for polarizable classical molecular dynamics of biomolecules
- Computer Physics Communications, 180:276 (2009) -
- The code can be downloaded from the Journal Library or requested from M.-P. Gaigeot at mgaigeot@univ-evry.fr
2008
26. M.-P. Gaigeot
- Alanine polypeptide structural �� ?ngerprints at room temperature : what can be gained from non harmonic Car-Parrinello molecular dynamics simulations.
- J. Phys. Chem. A., 112:13507 (2008) -
25. I. Tavernelli, M.-P. Gaigeot, R. Vuilleumier, C. Stia, M.A. Hervé du Penhoat and M.-F. Politis
- Time dependent density functional theory molecular dynamics simulations of liquid water radiolysis
- ChemPhysChem, 9:2099 (2008)
24. - R. Spezia, C. Bresson, C. den Auwer and M.-P. Gaigeot
- Solvation of Co(III)-Cysteinato Complexes in Water : A DFT-based Molecular Dynamics Study
- J. Phys. Chem. B. , 112:6490 (2008)
2007
23. - M.P. Gaigeot, M. Martinez and R. Vuilleumier
- Infrared spectroscopy in the gas and liquid phase from first principle molecular dynamics simulations - Application to small peptides.
- Mol. Phys., 105:2857 (2007), Special Issue dedicated to Peter Pulay
22. - G. Grégoire, M.P. Gaigeot, D.C. Marinica, J. Lemaire, J.P. Schermann and C. Desfrançois
- Resonant Infrared Multiphoton Dissociation Spectroscopy of gas-phase protonated peptides. Experiments and Car-Parrinello Dynamics at 300°K
- Phys. Chem. Chem. Phys., 9:3082 (2007)
21. M.P. Gaigeot, R. Vuilleumier, C. Stia, M.E. Galassi, R. Rivarola, B. Gervais and M.F. Politis.
- A multi-scale ab initio theoretical study of the production of free radicals in swift ions tracks in liquid water
- J. Phys. B : At. Mol. Opt. Phys., 40:1 (2007)
2006
20- R. Spezia, M. Duvail, P. Vitorge, T. Cartailler, J. Tortajada, G. Chillemi, P. D’Angelo and M.P. Gaigeot
- A Coupled Car-Parrinello Molecular Dynamics and EXAFS Data Analysis Investigation of Aqueous Co2+
- J. Phys. Chem. A., 110:13081 (2006)
19- C. Bresson, C. Lamouroux, C. Sandre, M. Tabarant, N. Gault, J.L. Poncy, J.L. Lefaix, C. Den Auwer, R. Spezia, M.P. Gaigeot, E. Ansoborlo, S. Mounicou, A. Fraysse, G. Deves, T. Bacquart, H. Seznec, T. Pouthier, P. Moretto, R. Ortega, R. Lobinski, and C. Moulin.
- An interdisciplinary approach to investigate the impact of cobalt in a human keratinocyte cell line. (Special Issue on Environmental Nuclear Toxicology)
- Biochimie, 88:1619 (2006)
18- Cl. Gutlé, J.Y. Salpin, T. Cartailler, J. Tortajada, and M.P. Gaigeot
- Proton transfers induced by lead(II) in uracil nucleobase : a study based on quantum chemistry calculations
- J. Phys. Chem. A., 110:11684 (2006)
17- M. Martinez, M.P. Gaigeot, D. Borgis, and R. Vuilleumier
- Extracting effective normal modes from equilibrium dynamics at finite temperature
- J. Chem. Phys., 125:144106 (2006)
- Paper selected by the Virtual Journal of Biological Physics Research, October 15th issue, (2006)
16- C. Marinica, G. Grégoire, C. Desfrançois, J.P. Schermann, D. Borgis, and M.P. Gaigeot
- Ab-initio molecular dynamics of protonated dialanine and comparison to infrared multiphoton dissociation experiments
- J. Phys. Chem. A., 110:8802, (2006)
15- C. Marinica, M.P. Gaigeot, and D. Borgis.
- Generating approximate Wigner distributions using Gaussian phase packets propagation in imaginary time
- Chem. Phys. Lett., 423:390, (2006)
14- R. Spezia, G. Tournois, J. Tortajada, T. Cartailler, and M.P. Gaigeot
- Toward a DFT-based molecular dynamics description of Co(II)binding in sulfur-rich peptides
- Phys. Chem. Chem. Phys., 8:2040, (2006)
13- B. Tissot, J.Y. Salpin, M. Martinez, M.P. Gaigeot, and R. Daniel
- Differentiation of the fucoidan sulfated L-fucose isomers constituents by CE-ESIMS and molecular modeling
- Carbohydrate Res., 341:598, (2006)
12- M.E. Galassi, R. Rivarola, M.P. Gaigeot, B. Gervais, M. Beuve, R. Vuilleumier, P.D. Fainstein, C. Stia, and M.F. Politis
- Multiple ionization processes related to irradiation of biological tissue
- In "Photonic, Electronic and Atomic Collisions" (World Scientific Publishing Co. Pte. Ltd., Singapore. Proceedings of XXIV ICPEAC-2005. Edited by P.D. Fainstein, M.A.P. Lima, J.E. Miraglia, E.C. Montenegro, R.D. Rivarola. (2006)
2005
11- M.P. Gaigeot, R. Vuilleumier, M. Sprik, and D. Borgis
- Infrared spectroscopy of N-Methyl-Acetamide revisited by ab initio molecular dynamics simulations
- J. Chem. Theor. Comput., 1:772, (2005)
2004
10- J.W. Handgraaf, E.J. Meijer, and M.P. Gaigeot
- Density-functional theory-based molecular simulation study of liquid methanol
- J. Chem. Phys., 121(20):10111, (2004)
- Paper selected by the Virtual Journal of Biological Physics Research, 8(10), 2004
9- M.P. Gaigeot and M. Sprik
- Ab initio molecular dynamics study of Uracil in aqueous solution
- J. Phys. Chem. B., 108:7458, (2004)
2003
8- M.P. Gaigeot and M. Sprik
- Ab initio molecular dynamics computation of the infrared spectrum of aqueous Uracil
- J. Phys. Chem. B., 107:10344, (2003) Feature Article
2001
7- M.P. Gaigeot and M. Ghomi
- Geometrical and vibrational properties of nucleic acid constituents interacting with explicit water molecules as analyzed by Density Functional Theory calculations. 1- Uracil+nw H2O (nw=1-7)
- J. Phys. Chem. B., 105:5007, (2001)
6- M.P. Gaigeot, C. Kadri, and M. Ghomi
- Analysis of Uracil hydration by means of vibrational spectroscopy and density functional calculations
- J. Mol. Struct., 565-566:469, (2001)
5- L. Turi, M.P. Gaigeot, N. Levy, and D. Borgis
- Analytical investigations of an electron-water molecule pseudopotential. I- Exact calculations on a model system
- J. Chem. Phys., 114:7805, (2001)
2000
4- M.P. Gaigeot, N. Leulliot, M. Ghomi, H. Jobic, C. Coulombeau, and O. Bouloussa.
- Analysis of the structural and vibrational properties of RNA building blocks by means of neutron inelastic scattering and Density Functional Theory calculations
- Chem. Phys., 261:217, (2000)
3- M.P. Gaigeot, A. Staib, and D. Borgis
- Calculation of the potential of mean force for chloride-argon and sodium-argon pairs in water
- J. Mol. Liq., 84:245, (2000)
1998
2- A. Courty, M. Mons, I. Dimicoli, F. Piuzzi, M.P. Gaigeot, V. Brenner,P. de Pujo, and Ph. Millié.
- Quantum effects in the threshold photoionization and energetics of the Benzene-H2O and Benzene-D2O complexes : experiment and simulation
- J. Phys. Chem. A., 102:6590, (1998)
1997
1- M.P. Gaigeot , P. de Pujo, V. Brenner, and Ph. Millié
- Diffusion and clustering of N$_2$O molecules in argon clusters : a theoretical approach by molecular dynamics simulations
- J. Chem. Phys., 106:9155, (1997)