Pubblicazioni

 

Book Chapters

  • Mocci F, Laaksonen A, (2015) “Combining MD simulations and NMR spectroscopy for molecular insight and methodological synergy: the integrated MD-NMR method” Book Chapter in Nuclear Magnetic Resonance (Eds Kamienska-Trela K, Wojcik J) Volume 44, 592-616, DOI:10.1039/9781782622758-00592. Series: Specialist Periodical Reports; Royal Society of Chemistry Publishing.
  • Mocci F, Laaksonen A, Wang Y-L, Saba G, Lai A, Cesare Marincola F, (2014) “CompChem and NMR Probing Ionic Liquids”
    Chapt. 4 in “The Structure of Ionic Liquids” (Eds. Caminiti R & Gontrani L), pp 97-126, ISBN: 978-3-319-01697-9 (Print) 978-3-319-01698-6 (Online) DOI 10.1007/978-3-319-01698-6_4, Springer International Publishing Switzerland
  • Cerioni G., Mocci F. “17O NMR spectroscopy of organic compounds containing the -O-O- group”, Chapter 5 in “The Chemistry of Peroxides” (Ed. Z. Rappoport), Wiley,2006.
  • Laaksonen A., Lyubartsev A., Mocci F., (2012) “M.DynaMix Studies of Solvation, Solubility and Permeability” in “Molecular Dynamics – Studies of Synthetic and Biological Macromolecules”, (Ed. Wang L.), InTech, ISBN: 978-953-51-0444-5  Open Access!

 

Journal Publications

  • Atzori A, Liggi S, Laaksonen A, Porcu M, Lyubartsev AP, Saba G, Mocci F (2016, in press)
    “Base Sequence Specificity of Counterion Binding To DNA: What Can MD Simulations Tell Us?”
    Canadian Journal of Chemistry, Corresponding Author.
    Invited paper for the special issue of the in honour of Russ Boyd and Arvi Rauk
  • Rebič M, Laaksonen A, Šponer J, Uličný J, Mocci F (2016)
    “Molecular Dynamics Simulation Study of Parallel Telomeric DNA Quadruplexes at Different Ionic Strengths: Evaluation of Water and Ion Models” The Journal of Physical Chemistry B 120 (30), 7380-7391 Corresponding Author
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  • Azzena U, Carraro M, Pisano L, Mocci F, Antonello S, Maran F (2016)“Reducing properties of 1, 2-dipyridyl-1, 2-disodioethanes: chemical validation of theoretical and electrochemical predictions”
    RSC Advances 6 (52), 46813-46821 Corresponding Author
  • Chiriu D, Ricci PC, Carbonaro CM, Nadali D, Polcaro A, Mocci F (2016)
    “Drying oil detected in mid-third Millennium B.C. Mesopotamian clay artifacts: Raman spectroscopy and DFT simulation study”
    Microchemical Journal, 124, 386–395
  • Benetis NP, Dmitriev Y, Mocci F, Laaksonen A.(2015)
    Rotation Dynamics Do Not Determine the Unexpected Isotropy of Methyl Radical EPR Spectra
    The Journal of Physical Chemistry A 119(35):9385-9404.
  • Rebic M, Mocci F, Laaksonen A, Ulicny J (2015)
    Multiscale Simulations of Human Telomeric G-Quadruplex DNA
    Journal of Physical Chemistry B (2015), 119(1), 105-113 Corresponding Author
  • Usula M, Matteoli E, Leonelli F, Mocci F, Cesare Marincola F, Gontrani L (2014)
    Thermo-physical properties of ammonium-based ionic liquid + N-methyl-2-pyrrolidone mixtures at 298.15 K.
    Fluid Phase Equilibria 383, 49-54
  • Usula M, Porcedda S, Mocci F, Gontrani L, Caminiti R (2014)
    “NMR, calorimetry, and computational studies of aqueous solutions of N-methyl-2-pyrrolidone”
    The Journal of Physical Chemistry B 118 (35), 10493-10502
  • Todde G, Hovmöller S, Laaksonen A and Mocci F (2014)
    “Glucose oxidase from Penicillium amagasakiense: Characterization of the transition state of its denaturation from molecular dynamics simulations.”
    Proteins. doi: 10.1002/prot.24596 Corresponding Author
  • Usula M, Mocci F, Cesare Marincola F, Porcedda S, Gontrani L, Caminiti R (2014)
    “The Structural Organization of N-Methyl-2-pyrrolidone + Water Mixtures: A Densitometry, X-ray Diffraction and Molecular Dynamics Study”,
    J. Chem. Phys., 140, 124503; doi: 10.1063/1.4869235d. Corresponding Author
  • Wang Y-L, Hedman F, Porcu M, Mocci F, Laaksonen A (2014) “Non-Uniform FFT and Its Applications in Particle Simulations”
    Applied Mathematics, 2014, Vol. 5, 520-541 DOI: 10.4236/am.2014.53051
  • Jämbeck J P M, Mocci F, Lyubartsev A P, Laaksonen A (2013).
    Partial atomic charges and their impact on the free energy of solvation.
    Journal of Computational Chemistry, Vol 34(3), p 187-197
  • Aidas K, Ågren H, Kongsted J, Laaksonen A, Mocci F (2013)
    “A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+ in aqueous solution”.
    Physical Chemistry Chemical Physics. Vol 15, 1621-1631 Corresponding Author
  • Fusaro L, Mameli G, Luhmer M, Mocci F, Cerioni G (2012).
    Dynamic NMR of low-sensitivity fast-relaxing nuclei: 17O NMR and DFT study of acetoxysilanes.
    Magnetic Resonance in Chemistry, vol. 50, p. 152-158 Corresponding Author
  • Fusaro L, Mocci F, Muller R N, Luhmer M (2012).
    Insight into the Dynamics of Lanthanide-DTPA Complexes As Revealed by Oxygen-17 NMR.
    Inorganic Chemistry, vol. 51, p. 8455-8461
  • Fusaro L, Mocci F, Luhmer M, Cerioni G, (2012)
    17O-Dynamic NMR and DFT Investigation of Bis(acyloxy)iodoarenes.
    Molecules, Vol. 17, 12718-12733. Corresponding Author

Cover of Soft Matter for the special issue on "Polyelecctrolytes in Soft Matter and Biology""

Mocci F., Laaksonen A. (2012) “Insight into nucleic acid counterion interactions from inside molecular dynamics simulations is “worth its salt””  Soft Matter, 2012, 8, 9268-9284, DOI: 10.1039/C2SM25690H html

Azzena U., Dettori G., Mocci S., Pisano L, Cerioni G., Mocci F., (2010) ”Activesodium-promoted Reductive Cleavage of Halogenated Benzoic Acids” Tetrahedron, Vol 66, pp 9171-9174

Fusaro L., Luhmer M., Cerioni G., Mocci F., (2009) “On the Fluxional Behavior of Dess−Martin Periodinane: A DFT and 17O NMR Study”, The Journal of Organic Chemistry, vol. 74 (22), pp. 8818-8821

Mocci F., Usai M., Cerioni G (2009). “DFT and multinuclear magnetic resonancestudies of diazenedicarboxylates and related compounds.” Magnetic Resonance in Chemistry, vol. 47, pp. 31-37 ISSN: 0749-1581.

Cerioni G., Maccioni E., Cardia M.C., Vigo S., Mocci F. (2009)“Characterization of 2,5-diaryl-1,3,4-oxadiazolines by multinuclear magnetic resonance and DFT calculations. Investigation on a case of very remote Hammett correlation” Magnetic Resonance in Chemistry. Vol. 47(9), pp 727 – 733.

Cesare Marincola F., Virno A., Randazzo A., Mocci F., Saba G., Lai A., (2009) “Competitive binding exchange between alkali metal ions (K+, Rb+, and Cs+) and Na+ ions bound to the dimeric quadruplex [d(G4T4G4)]2: a 23Na and 1H NMR Study.” Magnetic Resonance in Chemistry. Vol. 47(12), pp. 1036 – 1042.

Mocci F. (2009)“Torsion angle relationship of the 17O NMR chemical shift in α,β- unsaturated carbonyl compounds.” Magnetic Resonance in Chemistry, vol. 47(10), pp 862 – 867.

Mocci F. , Uccheddu G., Frongia A., Cerioni G. (2007). “Solution Structure of Someλ3 Iodanes: An 17O NMR and DFT Study.” Journal of Organic Chemistry. vol. 72, pp.4163-4168.

Mocci F., Laaksonen A., Lyubartsev A., Saba G. (2004) “A molecular dynamicsinvestigation of 23Na relaxation in oligomeric DNA aqueous solution”, Journal of Physical Chemistry B, vol. 108(41), pp. 16295 – 16302.

Mocci F., Saba G. (2003) “MD simulations of A·T rich oligomers: sequence-specificbinding of Na+ in the minor groove of B-DNA.” Biopolymers, vol. 68, pp 471-485.

Cerioni G., Plumitallo A., Mocci F., Rappoport Z., Rubin M.R. (2001)“Conformation of vicinal-triketones: A theoretical and 17O NMR approach.” Journalof the Chemical Society, Perkin Transactions 2, vol 5, pp. 774-777.

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