Publications



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PUBLICATIONS in PEER-REVIEWED JOURNALS

  • The C-terminal domains of apoptotic BH3-only proteins mediate their insertion into distinct biological membranes. V Andreu-Fernandez, MJ García-Murria, M Bañó-Polo, J Martin, L Monticelli, M Orzáez, I Mingarro. J. Biol. Chem. (2016), doi: 10.1074/jbc.M116.733634.
  • The Membrane Bending Modulus in Experiments and Simulations: A Puzzling Picture. D Bochicchio, L Monticelli Advances in Biomembranes and Lipid Self-Assembly (2016) 23, 117-143
  • Simulating the interaction of lipid membranes with polymer and ligand-coated nanoparticles G Rossi, L Monticelli Advances in Physics: X (2016) 1, 276-296
  • Gold nanoparticles in model biological membranes: A computational perspective G Rossi, L Monticelli Biochimica et Biophysica Acta (BBA)-Biomembranes (2016), 1858, 2380-89
  • Toward atomistic resolution structure of phosphatidylcholine headgroup and glycerol backbone at different ambient conditions A Botan, F Favela-Rosales, PFJ Fuchs, M Javanainen, M Kanduc, W Kulig, A Lamberg, C Loison, A Lyubartsev, MS Miettinen, L Monticelli, J Määttä, OHS Ollila, M Retegan, T Rog, H Santuz, J Tynkkynen J Phys Chem B (2015), 119, 15075-15088
  • Calculating the free energy of transfer of small solutes into a model lipid membrane: Comparison between metadynamics and umbrella sampling D Bochicchio, E Panizon, R Ferrando, L Monticelli, G Rossi J Chem Phys (2015), 143, 144108
  • MARTINI coarse-grained models of polyethylene and polypropylene E Panizon, D Bochicchio, L Monticelli, G Rossi J Phys Chem B (2015) 119, 8209-8216
  • Lipid monolayer disruption caused by aggregated carbon nanoparticles. N. Nisoh, M. Karttunen, L. Monticelli, J. Wong-Ekkabut. RSC Advances (2015), 5(15), 11676-11685
  • C60 fullerene promotes lung monolayer collapse. J. Barnoud, L. Urbini, L. Monticelli. J. Royal Soc. Interface (2015), 12, 20140931.
  • Coarse-grained force fields for molecular simulations. J. Barnoud, L. Monticelli. Methods Mol. Biol. (2015), 1215, 125-149.
  • Modeling the effect of nano-sized polymer particles on the properties of lipid membranes. G. Rossi, L. Monticelli. J. Phys.: Condens. Matter (2014), 26(50), 503101.
  • Hydrophobic compounds reshape membrane domains. J Barnoud, G. Rossi, S.J. Marrink, L. Monticelli. PLoS Comput. Biol. (2014), 10, .
  • The Molecular Structure of a Phosphatidylserine Bilayer Determined by Scattering and Molecular Dynamics Simulations. J. Pan, X. Cheng, L. Monticelli, F.A. Heberle, N. Kučerka, D.P. Tieleman, J. Katsaras. Soft Matter (2014), 10, 3716-3725.
  • Stable polyglutamine dimers contain beta-hairpins with interdigitated sidechains. M. S. Miettinen, L. Monticelli, P. Nedumpully Govindan, V. Knecht, Z. Ignatova. Biophys. J. (2014), 106, 1721-1728.
  • Lipid Membranes as Solvents for Carbon Nanoparticles. J. Barnoud, G. Rossi, L. Monticelli. Phys. Rev Letters (2014), 112, 068102.
  • Plasticity and Conformational Equilibria of In Fusion Peptides in Model Lipid Bilayers. N.R. Haria, L. Monticelli, F. Fraternali, C.D. Lorenz. BBA Biomembranes (2014), 1838, 1169-79.
  • Polystyrene Nanoparticles Perturb Lipid Membranes. G. Rossi, J. Barnoud, L. Monticelli. J Phys. Chem. Letters (2014) 5, 241-246.
  • Interaction of Pristine and Functionalized Carbon Nanotubes with Lipid Membranes. S. Baoukina, L. Monticelli, D.P. Tieleman J. Phys. Chem. B (2013), 117, 12113-23.
  • Improved angle potentials for coarse-grained molecular dynamics simulations. M. Bulacu, N. Goga, W. Zhao, G. Rossi, L. Monticelli, X. Periole, D.P. Tieleman, and S.J. Marrink. J. Chem. Theory Comput. (2013), 9, 3282-3292.
  • Partitioning and solubility of C60 fullerene in lipid membranes. G. Rossi, J. Barnoud and L. Monticelli. Physica Scripta (2013), 87, 058503.
  • Free energy of WALP23 dimer association in DMPC, DPPC, and DOPC bilayers. N. Castillo, L. Monticelli, J. Barnoud, D. P. Tieleman. Chem. Phys. Lipids (2013), 169, 95-105.
  • Molecular dynamics simulations. L. Monticelli, D.P. Tieleman. Encyclopedia of Biophysics (2013), Springer, 1579-1584.
  • Anomalous and normal diffusion of proteins and lipids in crowded lipid membranes. M. Javanainen, H. Hammaren, L. Monticelli, J.H. Jeon, M.S. Miettinen, H. Martinez-Seara, R. Metzler, and I. Vattulainen. Faraday Discussions (2013), 161, 397-417.
  • A Coarse-Grained MARTINI Model of Polyethylene Glycol and of Polyoxyethylene Alkyl Ether Surfactants. G. Rossi, P.F.J. Fuchs, J. Barnoud, and L. Monticelli. J. Phys Chem. B (2012), 116, 14353-14362.
  • Mechanism of Taq DNA Polymerase Inhibition by Fullerene Derivatives: Insight from Computer Simulations. P. Nedumpully Govindan, L. Monticelli, E. Salonen. J Phys. Chem B, (2012), 116, 10676-10683.
  • Assessing Polyglutamine Conformation in the Nucleating Event by Molecular Dynamics Simulations. M. S. Miettinen, V. Knecht, L. Monticelli, Z. Ignatova. J Phys. Chem B, (2012), 116, 10259-10265.
  • Force fields for molecular dynamics. L. Monticelli, D.P. Tieleman. In Biomolecular Simulations: Methods and Protocols, eds. L. Monticelli and E. Salonen, Humana Press. 924, 197-213.
  • Mechanism for translocation of fluoroquinolones across lipid membranes. O. Cramariuc; T. Rog, M. Javanainen, L. Monticelli, A.V. Polishchuk, I. Vattulainen. BBA Biomembranes, 2012, 1818, 2563-2571.
  • Interaction of C70 fullerene with the Kv1.2 potassium channel. L. Monticelli, J. Barnoud, A. Orlowskid and Ilpo Vattulainen Phys. Chem. Chem. Phys., 2012, 14, 12526-12533.
  • On atomistic and coarse-grained models for C60 fullerene. L. Monticelli. J. Chem. Theory Comput. (2012), 8, 1370-1378.
  • A MARTINI Coarse-Grained Model of a Thermoset Polyester Coating. G. Rossi, I. Giannakopoulos, L. Monticelli,et al. Macromolecules (2011) 44, 6198-6208.
  • Coarse-graining polymers with the MARTINI force-field: polystyrene as a benchmark case. G. Rossi, L. Monticelli, S. R. Puisto, I. Vattulainen, T. Ala-Nissila. Soft Matter (2011), 7, 698-708.
  • Free volume theory applied to lateral diffusion in Langmuir monolayers: Atomistic simulations for a protein-free model of lung surfactant. M. Javanainen, L. Monticelli, J. B. de la Serna, I. Vattulainen. Langmuir (2010), 26, 15436-15444.
  • Interpretation of 2H-NMR experiments on the orientation of the transmembrane helix WALP23 by computer simulations. L. Monticelli, D. P. Tieleman and P. F. J. Fuchs. Biophys. J. (2010), 99, 1455-1464.
  • Membrane proteins diffuse as dynamic complexes with lipids. P.S. Niemela, M. S. Miettinen, L. Monticelli, H. Hammaren, P. Bjelkmar, T. Murtola, E. Lindahl and I. Vattulainen. J. Am. Chem. Soc. (2010), 132, 7574-7575 Featured on Chemical and Engineering News, May 2010, 88(22), 50.
  • Membrane Protein Dynamics from Femtoseconds to Seconds. C. Kandt and L. Monticelli. In Membrane protein structure determination: from structure to function, Methods Mol Biol. (2010), 654, 423-440.
  • Effects of carbon nanoparticles on lipid membranes: A molecular simulation perspective. L. Monticelli, E. Salonen, P. C. Ke and I. Vattulainen. Soft Matter (2009), 5, 4433-4445.
  • Visualization of complex processes in lipid systems using computer simulations and molecular graphics. J. Telenius, I. Vattulainen, L. Monticelli. Methods Mol Biol. (2009), 580, 317-338.
  • Molecular simulation of multistate peptide dynamics: a comparison between microsecond timescale sampling and multiple shorter trajectories. L. Monticelli, E. J. Sorin, D. P. Tieleman, V. S. Pande and G. Colombo. J. Comp. Chem. (2008), 29, 1740-1752.
  • The molecular mechanism of lipid monolayer collapse. S. Baoukina, L. Monticelli, J. Risselada, S. J. Marrink, D. P. Tieleman. Proc. Natl. Acad. Sci. U.S.A. (2008), 105, 10803-10808.
  • A simulation study of fullerene translocation through lipid membranes. J. Wong-ekkabut, S. Baoukina, W. Triampo, I-M.Tang, D. P. Tieleman, L. Monticelli. Nature Nanotechnology (2008), 3, 363-368. Cover story on the June 2008 issue.
  • The MARTINI coarse grained force field: extension to proteins. L. Monticelli, S. K. Kandasamy, X. Periole, R. G. Larson, D. P. Tieleman, S. J. Marrink, J. Chem. Theory Comput. (2008), 4, 819-834. Cover image on the May 2008 issue.
  • Effect of lipid peroxidation on the properties of lipid bilayers: A molecular dynamics study. J. Wong-ekkabut, Z. Xu, W. Triampo, I-M. Tang, D. P. Tieleman, and L. Monticelli. Biophys. J. (2007), 93, 4225-4236.
  • Pressure-area isotherm of a lipid monolayer from molecular dynamics simulations. S. Baoukina, L. Monticelli, S. J. Marrink, D. P. Tieleman. Langmuir (2007), 23, 12617-12623.
  • The molecular mechanism of monolayer-bilayer transformations of lung surfactant from molecular dynamics simulations. S. Baoukina, L. Monticelli, M. Amrein, D. P. Tieleman. Biophys. J. (2007), 3, 3775-3782. Cover image on the December 2007 issue.
  • An elevated level of cholesterol impairs self assembly of pulmonary surfactant into a functional film. Z. Leonenko, S. Gill, S. Baoukina, L. Monticelli, J. Doehner, L. Gunasekara, F. Felderer, M. Rodenstein, L. M. Eng, M. Amrein. Biophys. J. (2007), 93, 674-683.
  • Membrane protein simulations with a united atom lipid and all-atom protein model: side chain transfer free energies and model proteins. D. P. Tieleman, J. L. MacCallum, W. L. Ash, C. Kandt, Z. Xu, L. Monticelli. J. Phys-Condens. Mat. (2006), 18, S1221-S1234.
  • Structural investigation of syringomycin-E using molecular dynamics simulations. E. Matyus, L. Monticelli, K. E. Kover, Z. Xu, K. Blasko, J. Fidy, D.P. Tieleman, Eur. Biophys. J. (2006), 35, 459-467.
  • Assessing the Influence of Electrostatic Schemes on Molecular Dynamics Simulations of Secondary Structure Forming Peptides. L. Monticelli, C. Simoes, L. Belvisi, G. Colombo. J. Phys-Condens. Mat. (2006), 18, S329-S345.
  • Mechanism of Helix Nucleation and Propagation: Microscopic View from Microsecond Time Scale MD Simulations. L. Monticelli, D. P. Tieleman, G. Colombo. J. Phys. Chem. B (2005), 109, 20064-20067.
  • Folding and Misfolding of Peptides and Proteins: Insights from Molecular Simulations. G.M.S. De Mori, M. Meli, L. Monticelli, G. Colombo. Mini reviews in Med. chemistry (2005), 5, 353-359.
  • Computer Simulations of the Voltage-Gated Potassium Channel KvAP. D.P. Tieleman, K.M. Robertson, J.L. MacCallum, L. Monticelli. Int. J. Quant. Chem. (2004), 100, 1071-1078.
  • On the Influence of Simulation Conditions in Molecular Dynamics Investigations of Model beta-Sheet Peptides. L. Monticelli and G. Colombo. Theor. Chem. Acc. (2004), 112 (3), 145-157.
  • Computer Simulations of the KvAP Voltage-Gated Potassium Channel: Steered Molecular Dynamics of the Voltage Sensor. L. Monticelli. K. M. Robertson, J. L. MacCallum and D. P. Tieleman. FEBS letters (2004), 564 (3), 325-332.
  • Molecular Dynamics Simulation of a Palmitoyloleoyl-phosphatidylserine Bilayer with Na+ Counterions and NaCl. P. Mukhopadhyay, L. Monticelli and D. P. Tieleman. Biophys. J. (2004), 86, 1601-1609.
  • Conformational Studies of a Bombolitin III-Derived Peptide Mimicking the Four-Helix Bundle Structural Motif of Proteins. E. Schievano, S. Mammi, L. Monticelli, M. Ciardella and E. Peggion. J. Am. Chem. Soc. (2003), 125(50), 15314-23.
  • Interaction of Bombolitin II with a Membrane-Mimetic Environment: an NMR and Molecular Dynamics Simulation Approach. L. Monticelli, D. Pedini, E. Schievano, S. Mammi, E. Peggion. Biophys. Chem. (2002), 101-102, 577-591.
  • Selective Ligand-Induced Stabilization of Active and Desensitized Parathyroid Hormone Type I Receptor Conformations. A. Bisello, M. Chorev, M. Rosenblatt, L. Monticelli, D.F. Mierke, and S.L. Ferrari. J. Biol. Chem. (2002), 277(41), 38524-38530.
  • Molecular Characterization of a Ligand-Tethered Parathyroid Hormone Receptor. L. Monticelli, S. Mammi, D.F. Mierke. Biophys. Chem. (2002), 95(2), 165-72.
  • Determination of Solution Conformations of PrP106-126, a Neurotoxic Fragment of Prion Protein, by 1H-NMR and Restrained Molecular Dynamics. E. Ragg, F. Tagliavini, P. Malesani, L. Monticelli, O. Bugiani, G. Forloni, M. Salmona. Eur. J. Biochem. (1999), 266, 1192-201.