Molecular Dynamics Group

Articles



  1. Ronen Zangi
    Breakdown of Langmuir Adsorption Isotherm in Small Closed Systems
    Langmuir, 40, 3900-3910 (2024)

  2. Ronen Zangi
    Multimerizations, Aggregation, and Transfer Reactions of Small Numbers of Molecules
    J. Chem. Inf. Model., 63, 4383-4391 (2023)

  3. Ronen Zangi
    Statistical Mechanics of Dimerizations and its Consequences for Small Systems
    Phys. Chem. Chem. Phys., 24, 28804-28813 (2022)

  4. Ronen Zangi
    Binding Reactions at Finite Systems
    Phys. Chem. Chem. Phys., 24, 9921-9929 (2022)

  5. Giulia Magi Meconi and Ronen Zangi
    Adsorption-induced clustering of CO₂ on graphene
    Phys. Chem. Chem. Phys., 22, 21031-21041 (2020)

  6. Nikolaos Politakos, Iranzu Barbarin, Tomás Cordero-Lanzac, Alba Gonzalez, Ronen Zangi, and Radmila Tomovska
    Reduced Graphene Oxide/Polymer Monolithic Materials for Selective CO₂ Capture
    Polymers, 12, 936 (2020)

  7. Ronen Zangi
    Self-Assembly of Alcohols Adsorbed on Graphene
    J. Phys. Chem. C, 123, 16902-16910 (2019)

  8. Giulia Magi Meconi, Radmila Tomovska and Ronen Zangi
    Adsorption of CO₂ Gas on Graphene-Polymer Composites
    J. CO2 Util., 32, 92-105 (2019)

  9. Ronen Zangi
    Refinement of the OPLSAA Force-Field for Liquid Alcohols
    ACS Omega, 3, 18089-18099 (2018)

  10. Giulia Magi Meconi, Nicholas Ballard, José M. Asua and Ronen Zangi
    Shedding Light on the Different Behavior of Ionic and Nonionic Surfactants in Emulsion Polymerization: From Atomistic Simulations to Experimental Observations
    Phys. Chem. Chem. Phys., 19, 31692-31705 (2017)

  11. Danilo Roccatano, Edita Sarukhanyan and Ronen Zangi
    Adsorption Mechanism of an Antimicrobial Peptide on Carbonaceous Surfaces: A Molecular Dynamics Study
    J. Chem. Phys., 146, 074703 (2017)

  12. Giulia Magi Meconi, Nicholas Ballard, José M. Asua and Ronen Zangi
    Adsorption and desorption behavior of ionic and nonionic surfactants on polymer surfaces
    Soft Matter, 12, 9692-9704 (2016)

  13. Ronen Zangi and Danilo Roccatano
    Strings-to-Rings Transition and Antiparallel Dipole Alignment in Two-Dimensional Methanols
    Nano Lett., 16, 3142-3147 (2016)

  14. Petr Vins, Abel de Cózar, Iván Rivilla, Katerina Nováková, Ronen Zangi, Josef Cvacka, Iosune Arrastia, Ana Arrieta, Pavel Drasar, José I. Miranda and Fernando P. Cossío
    Cyclopropanation reactions catalysed by dendrimers possessing one metalloporphyrin active site at the core: linear and sigmoidal kinetic behaviour for different dendrimer generations
    Tetrahedron, 72, 1120-1131 (2016)

  15. Farbod Mahmoudinobar, Cristiano L. Dias and Ronen Zangi
    Role of side-chain interactions on the formation of α-helices in model peptides
    Phys. Rev. E, 91, 032710 (2015)

  16. Caterina Bianchi and Ronen Zangi
    Molecular Dynamics Study of the Recognition of Dimethylated CpG Sites by MBD1 Protein
    J. Chem. Inf. Model., 55, 636-644 (2015)

  17. Ronen Zangi
    Preface of the "Symposium on calculating changes in free energy in computer simulations: Methods and applications"
    AIP Conf. Proc., 1618, 84-85 (2014)

  18. Ronen Zangi
    Are Buckyballs Hydrophobic?
    J. Phys. Chem. B, 118, 12263-12270 (2014)

  19. Binhua Lin, Bianxiao Cui, Xinliang Xu, Ronen Zangi, Haim Diamant and Stuart A. Rice
    Divergence of the Long-Wavelength Collective Diffusion Coeffiocient in quasi-One and quasi-Two Dimensional Colloidal Suspensions
    Phys. Rev. E, 89, 022303 (2014)

  20. Caterina Bianchi and Ronen Zangi
    Dual Base-Flipping of Cytosines in a CpG Dinucleotide Sequence
    Biophys. Chem., 187-188, 14-22 (2014)

  21. Ronen Zangi
    Side-Chain--Side-Chain Interactions and Stability of the Helical State
    Phys. Rev. E, 89, 012723 (2014)

  22. Petr Vins, Martina Vermachova, Pavel Drasar, Melisa del Barrio, Carmen Jarne, Vicente L. Cebolla, Abel de Cózar, Ronen Zangi and Fernando P. Cossío
    Size and Branching Effects on the Fluorescence of Benzylic Dendrimers Possessing One Apigenin Fluorophore at the Core
    Tetrahedron, 69, 10361-10368 (2013)

  23. Olatz Larrañaga, Abel de Cózar, F. Matthias Bickelhaupt, Ronen Zangi and Fernando P. Cossío
    Aggregation and Cooperative Effects in the Aldol Reactions of Lithium Enolates
    Chem. Eur. J., 19, 13761-13773 (2013)

  24. Antonella Paladino and Ronen Zangi
    Propensities for Loop Structures of RNA & DNA Backbones
    Biophys. Chem., 180-181, 110-118 (2013)

  25. Caterina Bianchi and Ronen Zangi
    Base-Flipping Propensities of Unmethylated, Hemi-methylated, and Fully-methylated CpG Sites
    J. Phys. Chem. B, 117, 2348-2358 (2013)

  26. Antonella Paladino and Ronen Zangi
    Ribose 2'-Hydroxyl Groups Stabilize RNA Hairpin Structures Containing GCUAA Pentaloop
    J. Chem. Theory Comput., 9, 1214-1221 (2013)

  27. Caterina Bianchi and Ronen Zangi
    UHRF1 Discriminates Against Binding to Fully-methylated CpG-Sites by Steric Repulsion
    Biophys. Chem., 171, 38-45 (2013)

  28. Caterina Bianchi and Ronen Zangi
    How to Distinguish methyl-Cytosine from Cytosine with High Fidelity
    J. Mol. Bio., 424, 215-224 (2012)

  29. Ronen Zangi
    Attraction between Like-Charged Monovalent Ions
    J. Chem. Phys., 136, 184501 (2012)

  30. Ronen Zangi and Montserrat Filella
    Transport Routes of Metalloids Into and Out of the Cell: A Review of the Current Knowledge
    Chem.-Biol. Interact., 197, 47-57 (2012)

  31. Ronen Zangi
    Driving Force for Hydrophobic Interaction at Different Length Scales
    J. Phys. Chem. B, 115, 2303-2311 (2011)

  32. Ronen Zangi, Ana Arrieta and Fernando P. Cossío
    Mechanism of DNA Methylation: The Double Role of DNA as a Substrate and as a Cofactor
    J. Mol. Biol., 400, 632-644 (2010)

  33. Maialen Aginagalde, Yosu Vara, Ana Arrieta, Ronen Zangi, Vicente L. Cebolla, Arantzazu Delgado-Camón and Fernando P. Cossío
    Tandem [8+2] Cycloaddition-[2+6+2] Dehydrogenation Reactions Involving Imidazo[1,2-a]pyridines and Imidazo[1,2-a]pyrimidines
    J. Org. Chem., 75, 2776-2784 (2010)

  34. Ronen Zangi
    Can Salting-In/Salting-Out Ions be Classified as Chaotropes/Kosmotropes?
    J. Phys. Chem. B, 114, 643-650 (2010)

  35. Ronen Zangi, Ruhong Zhou and B. J. Berne
    Urea's Action on Hydrophobic Interactions
    J. Am. Chem. Soc., 131, 1535-1541 (2009)

  36. Lan Hua, Ronen Zangi and B. J. Berne
    Hydrophobic Interactions and Dewetting between Plates with Hydrophobic and Hydrophilic Domains
    J. Phys. Chem. C, 113, 5244-5253 (2009)

  37. Frauke Gräter, Pascal Heider, Ronen Zangi and B. J. Berne
    Dissecting Entropic Coiling and Poor Solvent Effects in Protein Collapse
    J. Am. Chem. Soc., 130, 11578-11579 (2008)

  38. Ronen Zangi and Bruce J. Berne
    Temperature Dependence of Dimerization and Dewetting of Large Scale Hydrophobes: A Molecular Dynamcs Study
    J. Phys. Chem. B, 112, 8634-8644 (2008)

  39. Robert Vácha, Ronen Zangi, Jan B. F. N. Engberts and Pavel Jungwirth
    Water Structuring and Hydroxide Ion Binding at the Interface between Water and Hydrophobic Walls of Varying Rigidity and van der Waals Interactions
    J. Phys. Chem. C, 112, 7689-7692 (2008)

  40. Ronen Zangi and Laura J. Kaufman
    Frequency dependent Stokes-Einstein relation in supercooled liquids
    Phys. Rev. E, 75, 051501 (2007)

  41. Ronen Zangi, Morton Hagen and Bruce J. Berne
    Effect of Ions on the Hydrophobic Interaction between Two Plates
    J. Am. Chem. Soc., 129, 4678-4686 (2007)

  42. Ronen Zangi, Stephan A. Mackowiak and Laura J. Kaufman
    Probe particles alter dynamic heterogeneities in simple glassy systems
    J. Chem. Phys., 126, 104501 (2007)

  43. Ronen Zangi, Stephan A. Mackowiak, Tobias Herman, Krithika Kavanoor and Laura J. Kaufman
    Towards Elucidating the Role of the Probe in Single Molecule Experiments in Supercooled Liquids
    Rep. Inst. Fluid Sci., 19, 17-22 (2007)

  44. Ronen Zangi and Bruce J. Berne
    Aggregation and Dispersion of Small Hydrophobic Particles in Aqueous Electrolyte Solutions
    J. Phys. Chem. B, 110, 22736-22741 (2006)

  45. Ronen Zangi and Jan B. F. N. Engberts
    Physisorption of Hydroxide Ions from Aqueous Solution to a Hydrophobic Surface
    J. Am. Chem. Soc., 127, 2272-2276 (2005)

  46. Patricia Soto and Ronen Zangi
    Characterization of the Stereochemical Selectivity of beta-Hairpin Formation by Molecular Dynamics Simulations
    J. Phys. Chem. B, 109, 1281-1288 (2005)

  47. Ronen Zangi
    Water Confined to a Slab Geometry: A Review of Recent Computer Simulations Studies
    J. Physics: Condensed Matter, 16, S5371-S5388 (2004)

  48. Ronen Zangi and Stuart A. Rice
    Instantaneous Normal Modes and Cooperative Dynamics in a quasi-Two-Dimensional System of Particles
    J. Phys. Chem. B, 108, 6856-6865 (2004)

  49. Ronen Zangi and Alan E. Mark
    Electrofreezing of Confined Water
    J. Chem. Phys., 120, 7123-7130 (2004)

  50. Ronen Zangi and Stuart A. Rice
    Cooperative Dynamics in Two-Dimensions
    Phys. Rev. Lett., 92, 035502 (2004)

  51. Alessandra Villa, Ronen Zangi, Gilles Pieffet and Alan E. Mark
    Sampling and Convergence in Free Energy Calculations of Protein-Ligand Interactions: The Binding of Triphenoxypyridine Derivatives to Factor Xa and Trypsin
    J. Computer-Aided Molecular Design, 17, 673-686 (2003)

  52. Ronen Zangi and Stuart A. Rice
    Freezing Transition and Correlated Motion in a quasi-Two Dimensional Colloid Suspension
    Phys. Rev. E., 68, 061508 (2003)

  53. Ronen Zangi and Alan E. Mark
    Bilayer Ice and Alternate Liquid Phases of Confined Water
    J. Chem. Phys., 119, 1694-1700 (2003)

  54. Ronen Zangi and Alan E. Mark
    Monolayer Ice
    Phys. Rev. Lett., 91, 025502 (2003)

  55. Ronen Zangi and Stuart A. Rice
    The Effect of Gauche Molecular Conformations on the Phase Diagram of a Langmuir Monolayer
    Langmuir, 19, 5949-5955 (2003)

  56. Ronen Zangi, Marcel L. de Vocht, George T. Robillard and Alan E. Mark
    Molecular Dynamics Study of the Folding of Hydrophobin SC3 at a Hydrophilic/Hydrophobic Interface
    Biophys. J., 83, 112-124 (2002)

  57. Ronen Zangi, Helena Kovacs, Wilfred F. van Gunsteren and Alan E. Mark
    Free Energy Barrier Estimation of Unfolding the α-Helical Surfactant-Associated Polypeptide C
    Proteins, 43, 395-402 (2001)

  58. Ronen Zangi and Stuart A. Rice
    Hexagoanl to Square Lattice Conversion in Bilayer Systems
    Phys. Rev. E, 61, 671-681 (2000)

  59. Ronen Zangi and Stuart A. Rice
    Nature of the Transition from Two- to Three-Dimensional Ordering in a Confined Colloidal Suspension
    Phys. Rev. E, 61, 660-670 (2000)

  60. Ronen Zangi and Stuart A. Rice
    Phase Transitions in a quasi-Two-Dimensional System
    Phys. Rev. E, 58, 7529-7544 (1998)

  61. Nina Bazanov-Katz, Ronen Zangi and Jochanan Blum
    Further Studies on Heterocyclic Arene Imines. Preparation of 1a,9b-dihydroazirino[f][1,7]phenanthroline, 3b,4a-dihydroazirino[2,3]phenaleno[1,9-g,h]quinoline and 1a,13b-dihydrodibenzo[1,2:6,7]phenazino[1,2-b]azirine
    J. Heterocyclic Chem., 33, 1703-1705 (1996)