Risultati ricerca pubblicazioni

Modeling Epac1 interactions with the allosteric inhibitor AM-001 by co-solvent molecular dynamics

pubblicato su: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN - 2020

Bufano M., Laudette M., Blondeau J. -P., Lezoualc'h F., Nalli M., Silvestri R., Brancale A., Coluccia A.

The targeted pesticides as acetylcholinesterase inhibitors: comprehensive cross-organism molecular modelling studies performed to anticipate the pharmacology of harmfulness to humans in vitro

pubblicato su: MOLECULES - 2018

Mladenović Milan, Arsić Biljana B., Stanković Nevena, Mihović Nezrina, Ragno Rino, Regan Andrew, Milićević Jelena S., Trtić-Petrović Tatjana M., Micić Ružica

Tubulin response to intense nanosecond-scale electric field in molecular dynamics simulation

pubblicato su: SCIENTIFIC REPORTS - 2019

Marracino P., Havelka D., Prusa J., Liberti M., Tuszynski J., Ayoub A. T., Apollonio F., Cifra M.

Geometrical characterization of an electropore from water positional fluctuations

pubblicato su: THE JOURNAL OF MEMBRANE BIOLOGY - 2017

Marracino Paolo, Castellani F., Vernier P. T., Liberti Micaela, Apollonio Francesca

Diversity of monopolar and bipolar nanosecond pulsed electric signals on the metallo-enzyme superoxide dismutase (SOD), a modelling approach

pubblicato su: Proceedings of the European Conference on Antennas and Propagation - 2017

DELLA VALLE ELENA, MARRACINO PAOLO, Pakhomova Olga, LIBERTI Micaela, APOLLONIO Francesca

A statistical analytical model for hydrophilic electropore characterization. A comparison study

pubblicato su: RSC ADVANCES - 2017

Marracino Paolo, Liberti Micaela, Vernier P. T., Apollonio Francesca

Lipid electropore geometry in molecular models

pubblicato su: Handbook of Electroporation - 2017

Marracino Paolo, Vernier P. Thomas, Liberti M., Apollonio F.

The self-association equilibria of doxorubicin at high concentration and ionic strength characterized by fluorescence spectroscopy and molecular dynamics simulations

pubblicato su: COLLOIDS AND SURFACES. A, PHYSICOCHEMICAL AND ENGINEERING ASPECTS - 2019

Tasca Elisamaria, Alba Josephine, Galantini Luciano, D’Abramo Marco, Giuliani Anna Maria, Amadei Andrea, Palazzo Gerardo, Giustini Mauro

A stereochemically driven supramolecular polymerization

pubblicato su: CHEMISTRY-A EUROPEAN JOURNAL - 2018

Tasca Elisamaria, D'Abramo Marco, Galantini Luciano, Giuliani Anna Maria, Pavel Nicolae Viorel, Palazzo Gerardo, Giustini Mauro

Ab initio molecular dynamics study of phospho-amino acid-based ionic liquids: formation of zwitterionic anions in the presence of acidic side chains

pubblicato su: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL - 2020

Adenusi Henry, Le Donne Andrea, Porcelli Francesco, Bodo Enrico

Strong intramolecular hydrogen bonding in protonated β-methylaminoalanine: a vibrational spectroscopic and computational study

pubblicato su: EUROPEAN JOURNAL OF MASS SPECTROMETRY - 2019

Linford Bryan D, Le Donne Andrea, Scuderi Debora, Bodo Enrico, Fridgen Travis D

Structural features of cholinium based protic ionic liquids through molecular dynamics

pubblicato su: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL - 2019

Le Donne A., Adenusi H., Porcelli F., Bodo E.

Isomerization patterns and proton transfer in ionic liquids constituents as probed by ab-initio computation

pubblicato su: JOURNAL OF MOLECULAR LIQUIDS - 2018

Bodo Enrico, Le Donne Andrea

Unraveling the hydration properties of the Ba2+ aqua ion: the interplay of quantum mechanics, molecular dynamics, and EXAFS spectroscopy

pubblicato su: INORGANIC CHEMISTRY - 2019

Migliorati Valentina, CARUSO ALESSANDRO, D'Angelo Paola

On the coordination of Zn2+ion in Tf2N-based ionic liquids: Structural and dynamic properties depending on the nature of the organic cation

pubblicato su: PHYSICAL CHEMISTRY CHEMICAL PHYSICS - 2018

Sessa Francesco, Migliorati Valentina, Serva Alessandra, Lapi Andrea, Aquilanti Giuliana, Mancini Giordano, D'Angelo Paola

Influence of counterions on the hydration structure of Lanthanide ions in dilute aqueous solutions

pubblicato su: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL - 2018

Migliorati Valentina, Serva Alessandra, Sessa Francesco, Lapi Andrea, D'Angelo Paola

How Does CeIII Nitrate Dissolve in a Protic Ionic Liquid? A Combined Molecular Dynamics and EXAFS Study

pubblicato su: CHEMISTRY-A EUROPEAN JOURNAL - 2017

Serva Alessandra, Migliorati Valentina, Spezia Riccardo, D'Angelo Paola

Structure of water in Zn2+ aqueous solutions from ambient conditions up to the gigapascal pressure range: A XANES and molecular dynamics study

pubblicato su: INORGANIC CHEMISTRY - 2017

Migliorati Valentina, Filipponi Adriano, Di Cicco Andrea, De Panfilis Simone, D'Angelo Paola

Choline Hydrogen Dicarboxylate Ionic Liquids by X-ray Scattering, Vibrational Spectroscopy and Molecular Dynamics: H-Fumarate and H-Maleate and Their Conformations

pubblicato su: MOLECULES - 2020

Di Muzio Simone, Ramondo Fabio, Gontrani Lorenzo, Ferella Francesco, Nardone Michele, Benassi Paola

Coupled hydroxyl and ether functionalisation in EAN derivatives: the effect of hydrogen bond donor/acceptor groups on the structural heterogeneity studied with X-Ray diffractions and fixed charge/polarizable simulations

pubblicato su: PHYSICAL CHEMISTRY CHEMICAL PHYSICS - 2019

Ramondo Fabio, Gontrani Lorenzo, Campetella Marco

The opposite effect of water and N-methyl-2-pyrrolidone cosolvents on the nanostructural organization of ethylammoniumbutanoate ionic liquid: a small and wide angle X-ray scattering and molecular dynamics simulations study

pubblicato su: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL - 2017

Salma Umme, Plechkova Natalia V, CAMINITI Ruggero, GONTRANI Lorenzo

Self-assembling of calcium salt of the new DNA base 5-carboxylcytosine

pubblicato su: APPLIED SURFACE SCIENCE - 2017

Irrera Simona, Ruiz Hernandez Sergio E., Reggente Melania, Passeri Daniele, Natali Marco, Gala Fabrizio, Zollo Giuseppe, Rossi Marco, Portalone Gustavo

Clamping, bending, and twisting inter-domain motions in the misfold-recognizing portion of UDP-glucose:glycoprotein glucosyltransferase

pubblicato su: STRUCTURE - 2021

Modenutti C. P., Blanco Capurro J. I., Ibba R., Alonzi D. S., Song M. N., Vasiljevic S., Kumar A., Chandran A. V., Tax G., Marti L., Hill J. C., Lia A., Hensen M., Waksman T., Rushton J., Rubichi S., Santino A., Marti M. A., Zitzmann N., Roversi P.

Dynamical behavior of the human ferroportin homologue from Bdellovibrio bacteriovorus: Insight into the ligand recognition mechanism

pubblicato su: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES - 2020

Tortosa V., Bonaccorsi Di Patti M. C., Iacovelli F., Pasquadibisceglie A., Falconi M., Musci G., Polticelli F.

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