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Publications


  1. Intramolecular structural parameters are key modulators of the gel-liquid transition in coarse grained simulations of DPPC and DOPC lipid bilayers Stefan Jaschonek, Michele Cascella, Jurgen Gauss, Gregor Diezemann and Giuseppe Milano submitted
  2. Toward Chemically Resolved Computer Simulations of Dynamics and Remodeling of Biological Membranes Thereza A. Soares,  Stefano Vanni, Giuseppe Milano, Michele Cascella Journal of Physical Chemistry Letters (Perspective Paper) J. Phys. Chem. Lett., 2017, 8 (15), pp 3586–3594

  3. Self-Assembly at the Multi-Scale Level: Challenges and New Avenues for Inspired Synthetic Biology Modelling
    Giuseppe Milano, Irene Marzuoli, Chris D. Lorenz and Franca Fraternali  Synthetic Biology: Volume 2 Royal Society of Chemistry Book Series in Press

  4. Biomembrane Solubilization Mechanism by Triton X-100: A Computational Study of The Three Stage Model Antonio Pizzirusso, Antonio De Nicola, G. J. Agur Sevink, Andrea Correa, Michele Cascella, Toshihiro Kawakatsu, Mattia Rocco, Ying Zhao, Massimo Celino, Giuseppe Milano Phys. Chem. Chem. Phys. in press

  5. Local Structure and Dynamics of Water Absorbed in Polyetherimide: A Hydrogen Bonding Anatomy
    De Nicola, Antonio; Correa, Andrea; Milano, Giuseppe; La Manna, Pietro; Musto, Pellegrino; Mensitieri, Giuseppe; Scherillo, Giuseppe J. Phys. Chem. B  2017121 (14), pp 3162–3176

  6. Combining Cell-Based Hydrodynamics to Hybrid Particle-Field Simulations: Efficient and Realistic Simulation of Structuring Dynamics
    Sevink, Geert; Schmid, Friederike; Kawakatsu, Toshihiro; Milano, Giuseppe Soft Matter, 2017,13, 1594-1623 

  7. Self-Assembly of Carbon Nanotubes in Polymer Melts: Simulation of Structural and Electrical Behavior by Hybrid Particle-Field Molecular Dynamics Ying Zhao, Maksym Byshkin, Yue Cong, Toshihiro Kawakatsu, Liberata Guadagno, Antonio De Nicola, Naisen Yu, Giuseppe Milano and Bin Dong, Nanoscale 2016, 8, 15538-15552 (part of 2016 Nanoscale HOT Article Collection) 

    Cover Journal

     Nanoscale Cover

  8. Fast Relaxation of Coarse-Grained Models of Polymer Interphases by Hybrid Particle-Field Molecular Dynamics: Polystyrene-Silica Nanocomposites as an Example Antonio De Nicola, Toshihiro Kawakatsu, Florian Müller-Plathe, Giuseppe Milano, Eur. Phys. J. Spec. Top. 2016 225, 1817 (Special Issue for Kurt Kremer's 60th Birthday)

  9. MARTINI Coarse-Grained Model of Triton TX-100 in Phospholipids Monolayer and Bilayer Interfaces Antonio Pizzirusso , Antonio De Nicola , Giuseppe Milano J. Phys. Chem. B 2016120, 3821

  10. Hybrid particle-field molecular dynamics simulation for polyelectrolyte systems  You-Liang Zhu,Zhong-Yuan Lu, Giuseppe Milano, An-Chang Shi and Zhao-Yan Sun Phys. Chem. Chem. Phys 2016, 18, 9799

  11. Coarse-Grained Modeling of Triglycerides Crystallization: A Molecular Insight into Tripalmitin Tristearin Binary Mixtures by Molecular Dynamics Simulations Pizzirusso, Antonio; Brasiello, Antonio; De Nicola, Antonio; Marangoni, Alejandro; Milano, Giuseppe Journal of Physics D: Special Issue Article Physics of Food 2015, 48 494004
  12. Self-Assembled Morphologies and Percolation Probability of Mixed Carbon Fillers in the Diblock Copolymer Template: Hybrid Particle-Field Molecular Dynamics Simulation Ying Zhao, Yue Cong,Giuseppe Milano, Naisen Yu,Yangyang He, Yan Cong, Qing Yuan, Bin Dong  J. Phys. Chem. C 2015119, 25009–25022

  13. Self Assembly of Triton X-100 in water solutions: A Multiscale Simulation Study Linking Mesoscale to Atomistic Models Antonio De Nicola, Toshihiro Kawakatsu, Camillo Rosano, Massimo Celino, Mattia Rocco, Giuseppe Milano Journal of Chemical Theory and Computation 2015 11 (10), 4959-4971

  14.  Rational Design of Nanoparticle/Monomer Interfaces: A Combined Computational and Experimental Study of In Situ Polymerization of Silica Based Nanocomposites Antonio De Nicola, Roberto Avolio, Francesco Della Monica, Gennaro Gentile, Mariacristina Cocca, Carmine Capacchione, Maria Emanuela Errico and Giuseppe Milano RSC Advances 2015, 5, 71336-71340

  15. A Unified Bottom Up Strategy to Model Gas Sensors Based on Conductive Polymers Maksym Byshkin, Francesco Buonocore, Andrea Di Matteo, and Giuseppe Milano Sensors and Actuators B: Chemical, 2015, 211, pp 42-52

  16. Cosolvent, Ions and Temperature Effects on the Structural Properties of Cecropin A- Magainin 2 Hybrid Peptide in Solutions Edita Sarukhanyan , Giuseppe Milano , and Danilo Roccatano BiopolymersVolume 103Issue 1pages 1–14January 2015 

  17. Generation of Well Relaxed All Atom Models of Large Molecular Weight Polymer Melts: A Hybrid Particle-Continuum Approach Based on Particle-Field Molecular Dynamics Simulations De Nicola, Antonio; Kawakatsu, Toshihiro; Milano, Giuseppe J. Chem. Theory Comput.201410 (12), pp 5651–5667 (youtube - movie)

  18. Coating Mechanisms of Single-Walled Carbon Nanotube by Linear Polyether Surfactants Edita Sarukhanyan , Giuseppe Milano , and Danilo Roccatano J. Phys. Chem. C,  2014118 , 1806 

  19. Spontaneous Insertion of Carbon Nanotube Bundles inside Biomembranes: a Hybrid Particle-Field Coarse-Grained Molecular Dynamics Study Edita Sarukhanyan, Antonio De Nicola, Danilo Roccatano, Toshihiro Kawakatsu, Giuseppe Milano Chem. Phys. Lett. 595, 156, (2014)

  20. A recurrent Gly43Asp substitution in coagulation Factor X rigidifies its catalytic pocket and impairs catalytic activity and intracellular trafficking Marzia Menegatti, Anna Vangone, Roberto Palla, Giuseppe Milano, Luigi Cavallo, Romina Oliva, Raimondo De Cristofaro, Flora Peyvandi Thrombosis Research 133, 481, (2014)

  21. Micellar Drug Nanocarriers and Biomembranes: How do they Interact? Antonio De Nicola,Samira Hezaveh, Ying Zhao, Toshihiro Kawakatsu, Danilo Roccatano, Giuseppe Milano Phys. Chem. Chem. Phys 16, 5093, (2014)

  22. A United Event Grand Canonical Monte Carlo Study of Partially Doped Polyaniline Maksym Byshkin, Andrea Correa, Francesco Buonocore, Andrea Di Matteo, and Giuseppe Milano Journal of Chemical Physics 139, 244906, (2013)

  23. A hybrid particle-field molecular dynamics approach: a route toward efficient coarse-grained models for biomembranes Giuseppe Milano, Toshihiro Kawakatsu, Antonio De Nicola Physical Biology 10, 045007, (2013)

  24. A Hybrid Particle-Field Coarse-Grained Molecular Model for Pluronics Water Mixtures Antonio De Nicola, Toshihiro Kawakatsu, Giuseppe Milano Macromol. Chem. Phys. 214, 1940, (2013)

  25. GALAMOST: GPU-accelerated large-scale molecular simulation toolkit Hong Liu, Zhan-Wei Li, Hu-Jun Qian,Giuseppe Milano, Zhong-Yuan Lu Journal of Computational Chemistry, 34 ,2197 (2013)

  26. Pentacoordinated Organoaluminium Complexes:A Computational InsighStefano Milione,Giuseppe Milano, Luigi Cavallo Organometallics, 31, 8498, (2012)

  27. Understanding the Interaction of Block Copolymers with DMPC Lipid Bilayer using Coarse-Grained Molecular Dynamics SimulationSamira Hezaveh, Susruta Samanta, Antonio De Nicola, Giuseppe Milano, Danilo Roccatano Journal of Physical Chemistry B, 116, 14333, (2012)

  28. A Multiscale Approach to Triglycerides Simulations: From Atomistic to Coarse-Grained Models and Back Antonio Brasiello, Silvestro Crescitelli and Giuseppe Milano Faraday Discussions, 158, 479, (2012)

  29. Diffusion of 1,2-dimethoxyethane and 1,2-dimethoxypropane through Phosphatidycholine Bilayers: A Molecular Dynamics Study Susruta Samanta, Samira Hezaveh, Giuseppe Milano and Danilo Roccatano J. Phys. Chem. B ,116, 5141, (2012)

  30. Molecular Dynamics Simulation Study of Solvent Effects on Conformation and Dynamics of Polyethylene Oxide and Polypropylene Oxide Chains in water and in common organic solvents Samira Hezaveh, Susruta Samanta, Giuseppe Milano and Danilo Roccatano Journal of Chemical Physics 136, 124901, (2012)

  31. Validation of a Hybrid MD-SCF Coarse-Grained Model for DPPC in Non-Lamellar Phases Ying Zhao, Antonio De Nicola, Toshihiro Kawakatsu, Danilo Roccatano and Giuseppe Milano Theoretical Chemistry Accounts 131, 1167, (2012)

  32. Hybrid Particle-Field Molecular Dynamics Simulations: Parallelization and Benckmarks Ying Zhao, Antonio De Nicola, Toshihiro Kawakatsu, and Giuseppe Milano Journal of Computational Chemistry 33, 868, (2012)

  33. Structure and Dynamics of 1,2-dimethoxyethane and 1, 2-dimethoxypropane in Aqueous and Non-aqueous Solutions: A Molecular Dynamics Study Samira Hezaveh, Susruta Samanta, Giuseppe Milano and Danilo Roccatano Journal of Chemical Physics 135, 164501, (2011)

  34. Hybrid Particle-Field Coarse-Grained Models for Biological Phospholipids Antonio De Nicola, Ying Zhao, Toshihiro Kawakatsu, Danilo Roccatano and Giuseppe Milano Journal of Chemical Theory and Computation 7, 2947, (2011)

  35. Gold Nanoparticle/Polymer Interfaces: All Atom Structures from Molecular Dynamics Simulations Giuseppe Milano, Giuseppe Santangelo, Francesco Ragone, Luigi Cavallo, Andrea Di Matteo J. Phys. Chem. C 115, 15154, (2011)

  36. Development of Coarse-Grained Model for Simulations of Tridecanoin Liquid-Solid Phase Transitions Antonio Brasiello, Silvestro Crescitelli and Giuseppe Milano Phys. Chem. Chem. Phys 13, 16618, (2011)

  37. Multi-Scale Modelling and Coarse-Grained Analysis of Triglycerides Dynamics Antonio Brasiello, Paola Russo, Costantinos Siettos, Giuseppe Milano, Silvestro Crescitelli Comp. Aided Chem. Eng. 28, 625, (2010)

  38.  Pressure Calculation in Hybrid Particle-Field SimulationsGiuseppe Milano, Toshihiro Kawakatsu J. Chem. Phys. 133, 214102, (2010)

  39. Hydrogen Adsorption by δ and ε Crystalline Phases of Syndiotactic Polystyrene Aerogels Susana Figueroa-Gerstenmaier, Christophe Daniel, Giuseppe Milano, Jenny Vitillo, Olena Zavorotynska, Giuseppe Spoto and Gaetano Guerra Macromolecules 43, 8594, (2010)

  40. Storage of hydrogen as a guest of a nanoporous polymeric crystalline phase Susana Figueroa-Gerstenmaier, Christophe Daniel, Giuseppe Milano, Gaetano Guerra, Olena Zavorotynska, Jenny Vitillo, Adriano Zecchina, Giuseppe Spoto Phys. Chem. Chem. Phys. 12, 5369, (2010)

  41. Hybrid Particle-Field Molecular Dynamics Simulations for Dense Polymer Systems Giuseppe Milano, Toshihiro Kawakatsu J. Chem. Phys. 130, 214106, (2009)

  42. Reactivity of a cationic alkyl amino-functionalized cyclopentadienyl aluminum compound with olefins: NMR observation and computational investigation of the single propene insertion product into an Al-C bond Daniela Pappalardo, Massimiliano Mella, Giuseppe Milano, Claudio Pellecchia Organometallics 28, 2554, (2009)

  43. A molecular model for H2 interactions in aliphatic and aromatic hydrocarbons Susana Figueroa-Gerstenmaier, Simona Giudice, Luigi Cavallo, and Giuseppe Milano Phys. Chem. Chem. Phys. 11, 3935, (2009)

  44. Backmapping coarse-grained polymer models under sheared nonequilibrium conditions Xiaoyu Chen, Paola Carbone, Giuseppe Santangelo, Andrea Di Matteo, Giuseppe Milano and Florian Müller-Plathe Phys. Chem. Chem. Phys., 11, 1977 (2009)

  45. Understanding at molecular level of nanoporous and co-crystalline materials based on syndiotactic polystyrene Giuseppe Milano, Gaetano Guerra PROGRESS IN MATERIALS SCIENCE 54, 68, (2009)

  46. Viscosity and Structural Alteration of a Coarse-Grained Model of Polystyrene under Steady Shear Flow Studied by Reverse Nonequilibrium Molecular Dynamics Xiaoyu Chen, Paola Carbone, Welchy L. Cavalcanti, Giuseppe Milano, Florian Müller-Plathe Macromolecules 40, 8087, (2007)

  47. Coarse-grained and reverse-mapped united-atom simulations of long-chain atactic polystyrene melts: Structure, thermodynamic properties, chain conformation, and entanglements Theodora Spyriouni, Christos Tzoumanekas, Doros Theodorou, Florian Müller-Plathe, Giuseppe Milano Macromolecules 40, 3876, (2007)

  48. From mesoscale back to atomistic models: A fast reverse-mapping procedure for vinyl polymer chains Giuseppe Santangelo, Andrea Di Matteo, Florian Müller-Plathe, Giuseppe Milano J. Phys. Chem. B 111; 2765, (2007)

  49. Oriented nanoporous host delta phases of syndiotactic polystyrene as a tool for spectroscopic investigation of guest molecules Alexandra R. Albunia, Alfonso Grassi, Giuseppe Milano, Paola Rizzo, Vincenzo Venditto, Pellegrino Musto , Gaetano Guerra Macromolecular Symposia 234,102, (2006)

  50. Dynamics of benzene guest inside a self-assembled cylindrical capsule: A combined solid-state H-2 NMR and molecular dynamics simulation study Alexandra R. Albunia, Carmine Gaeta, Placido Neri, Alfonso Grassi , Giuseppe Milano J. Phys. Chem. B 110; 19207, (2006)

  51. Synthetic Polymers and Biomembranes. How do they interact?: Atomistic Molecular Dynamics Simulation Study of PEO in contact with a DMPC Lipid Bilayer Sandeep Pal, Giuseppe Milano, Danilo Roccatano J. Phys. Chem. B 110; 26170, (2006).

  52. Anisotropic Guest Diffusion in the Crystalline Host Phase of Syndiotactic Polystyrene: Transport Kinetics in Films with Three Different Uniplanar Orientation of the Host Phase Vincenzo Venditto, Anna de Girolamo del Mauro, Giuseppe Mensitieri, Giuseppe Milano, Pellegrino Musto, Paola Rizzo, Gaetano Guerra Chemistry of Materials 18, 2205, (2006)

  53. A clear Cut Experimental Method to Discriminate between In-Plane and Out-of-Plane Molecular Transition Moments Alexandra R. Albunia, Giuseppe Milano, Vincenzo Venditto, Gaetano Guerra J. Am. Chem. Soc. 127, 13114, (2005)

  54. Mapping Atomistic Simulations to Mesoscopic Models: A Systematic Coarse-Graining Procedure for Vinyl Polymer Chains Giuseppe Milano, Florian Müller-Plathe J. Phys. Chem. B 109; 18609, (2005)

  55. Thermoplastic Molecular Sieves: New Polymeric Materials for Molecular Packaging in “New Polymeric Materials” Giuseppe Milano, Christophe Daniel, Vincenzo Venditto, Paola Rizzo, Gaetano Guerra, Pellegrino Musto, Giuseppe Mensitieri. Chap. 13, p 171 Edited by L. S. Korugic-Karasz, W. J. MacKnight, E. Martuscelli ACS Books, Washington DC, (2005)

  56. Host-Guest Interactions, Guest Dynamics and Morphology in Syndiotactic Polystyrene Nanoporous and Clathrate Crystalline Phases in “Structure and Dynamics in Macromolecular Systems with Specific Interactions” Gaetano Guerra, Alexandra Albunia, Christophe Daniel, Giuseppe Milano, Paola Rizzo, Vincenzo Venditto pp 91-100 Ed. K. Adachi, T. Sato Osaka University Press, Osaka (2005)

  57. Orientation and Microenvironment of Naftalene Guest in the Host Nanoporous Phase of Syndiotactic Polystyrene Vincenzo Venditto, Giuseppe Milano, Anna De Girolamo del Mauro, Gaetano Guerra, Jun Mochizuchi, Hideyuchi Itagaky Macromolecules 38, 3696, (2005)

  58.  Multicentred Gaussian-Based Potentials for Coarse-Grained Polymer Simulations: Linking Atomistic and Mesoscopic Scales Giuseppe Milano, Sylvain Goudeau, Florian Müller-Plathe J. Polymer. Science Part B: Polymer Physics 43, 871, (2005)

  59. (E)-(Z) Selectivity in the Polymerization of 2-Butene Promoted by Ni(II) Brookhart-Type Catalysts Giuseppe Milano, Gaetano Guerra, Mina Mazzeo, Claudio Pellecchia, Luigi Cavallo Macromolecules 38, 2072, (2005)

  60. Cyclohexane-Benzene Mixtures: Thermodynamics and Structure from Atomistic Simulations Giuseppe Milano, Florian Müller-Plathe J. Phys. Chem. B 108, 7415, (2004)

  61. Stereoselectivity and Chemoselectivity in Ziegler-Natta Polymerizations of Conjugated Dienes. 2. Mechanism for 1,2 syndiotactic polymerization of diene monomers with high energy s-cis η4 coordination Chiara Costabile, Giuseppe Milano, Luigi Cavallo, Pasquale Longo, Gaetano Guerra, Adolfo Zambelli. Polymer 45, 467, (2004) 

  62. Butadiene insertion and Constitutional Units in Ethene Copolymerizations by C2-Symmetric Metallocenes Pasquale Longo, Mariagrazia Napoli, Stefania Pragliola, Chiara Costabile, Giuseppe Milano, Gaetano Guerra. Macromolecules 36, 9067, (2003)

  63. E Stereoregular 1,1 and 1,3 Constitutional Units from 1,3-Butadiene in Copolymerizations Catalyzed by a Highly Hindered C2 Symmetric Metallocene Pasquale Longo, Stefania Pragliola, Giuseppe Milano, Gaetano Guerra Journal of the American Chemical Society 125, 4799, (2003)

  64. Stereoselective Cyclopropanation by Cyclocopolymerization of Butadiene Stefania Pragliola, Giuseppe Milano, Gaetano Guerra, Pasquale Longo, Journal of the American Chemical Society 124, 3502, (2002)

  65. Anisotropic Diffusion of Small Penetrants in the delta Crystalline Phase of Syndiotactic Polystyrene: A Molecular Dynamics Simulation Study Giuseppe Milano, Gaetano Guerra, Florian Müller-Plathe Chemistry of Materials 14, 2977, (2002)

  66. Mechanism of syndiospecific polymerization of propene promoted by Bis(phenoxyimine) titanium catalysts Marina Lamberti, Giuseppe Milano, Luigi Cavallo, Gaetano Guerra, Claudio Pellecchia Polymeric Materials Science and Engineering 87, 44, (2002)

  67. Crystalline orientation and molecular transport properties in nanoporous syndiotactic polystyrene films Paola Rizzo; Alexandra R. Albunia, Giuseppe Milano, Vincenzo Venditto, Gaetano Guerra, Giuseppe Mensitieri; Luciano Di Maio. Macromolecular Symposia 85, 65, (2002)

  68. Site Chirality as a Messenger in Chain-End Stereocontrolled Propene Polymerization. Giuseppe Milano, Luigi Cavallo, Gaetano Guerra. Journal of the American Chemical Society 124, 13368,(2002)

  69. Stereochemical pseudohexad 13C NMR resonances and regioregular propylene/ethylene copolymers Irene Sessa, Dino Romano Ferro, Fabia Grisi, Dario Liguori, Giuseppe Milano, Adolfo Zambelli. Macromol. Chem. Phys. 203, 2604, (2002)

  70. A Possibile Unified Mechanism of like and unlike chain-end stereocontrol for primary propene coordinated polymerizations Giuseppe Milano, Giuseppe Fiorello, Gaetano Guerra, Luigi Cavallo Macromol. Chem. Phys. 203, 1564, (2002)

  71. Stereoselectivity and Chemoselectivity in Ziegler-Natta Polymerizations of Conjugated Dienes. 1. Monomers with low energy s-cis4 coordination Chiara Costabile, Giuseppe Milano, Luigi Cavallo, Gaetano Guerra Macromolecules, 34, 7952, (2001)

  72. Shape and Volume of Cavities in Thermoplastic Molecular Sieves based on Syndiotactic Polystyrene Giuseppe Milano, Gaetano Guerra, Vincenzo Venditto, Luigi Cavallo, Paolo Ciambelli, Diana Sannino. Chemistry of Materials. 13, 1506, (2001)

  73. Ab initio and Molecular Mechanics Study of Conformational Selectivity of Chlorinated Compounds Adsorbed in the Clathrate Phase of Syndiotactic Polystyrene. The Role of Electrostatic Host-Guest Interactions. Giuseppe Milano, Gaetano Guerra, Luigi Cavallo Macromolecular Theory and Simulations 10, 349, (2001)

  74. Mechanism of Unlike Stereoselectivity in 1-Alkene Primary Insertions: Syndiospecific Propene Polymerization by Brookhart-Type Nickel(II) Catalysts Giuseppe Milano, Gaetano Guerra, Claudio Pellecchia, Luigi Cavallo Polymer Preprints (Am. Chem. Soc., Div. Polym. Chem.) 41(1), 454 (2000)

  75. Mechanism of Unlike Stereoselectivity in 1-Alkene Primary Insertions: Syndiospecific Propene Polymerization by Brookhart-Type Nickel(II) Catalysts Giuseppe Milano, Gaetano Guerra, Claudio Pellecchia, Luigi Cavallo Organometallics 19, 1343, (2000)

  76. Thermoplastic Molecular Sieves Gaetano Guerra, Giuseppe Milano, Vincenzo Venditto, Pellegrino Musto, Luigi Cavallo, Claudio De Rosa Chemistry of Materials 12, 363, (2000)

  77. Chemical separation by nonoporous crystalline samples of syndiotactic polystyrene Gaetano Guerra, Giuseppe Milano, Vincenzo Venditto, Fausta Loffredo, OddaRuiz de Ballesteros, Luigi Cavallo and Claudio De Rosa Macromolecular Symposia 138, 131, (1999)

  78. A Preliminary study of host-guest interactions in Polymeric Clathrates. An ab-initio Study of the model Complexes Benzene/X2 (X=F,Cl,Br,I) Giuseppe Milano, Gaetano Guerra and Luigi Cavallo Eur. J. Inorg. Chem. 1513, (1998)

  79. Proton Transfer in ground and excited electronic states of 2,2’bipyridil-3,3’diol: a semiempirical study Vincenzo Barone, Giuseppe Milano, Laura Orlandini and Carlo Adamo J .Chem. Soc. Perkin Trans. 2 ,1141, (1995)