Paolo Ruggerone : rechercher sur Z-Library

Année:

2009

Langue:

english

Fichier:

PDF, 114 KB

english, 2009

Facilitated Permeation of Antibiotics across Membrane Channels − Interaction of the Quinolone Moxifloxacin with the OmpF Channel

Mach, Tivadar, Neves, Patricia, Spiga, Enrico, Weingart, Helge, Winterhalter, Mathias, Ruggerone, Paolo, Ceccarelli, Matteo, Gameiro, Paula

Journal:

Kohler, Bernd, Ruggerone, Paolo, Scheffler, Matthias

Année:

2008

Langue:

english

Fichier:

PDF, 2.07 MB

english, 2008

Ab initio study of the anomalies in the He-atom-scattering spectra of H/Mo(110) and H/W(110)

Journal:

Physical Review B

Année:

1997

Langue:

english

Fichier:

PDF, 2.17 MB

english, 1997

Relevance of Ebola virus VP35 homo-dimerization on the type I interferon cascade inhibition

Di Palma, Francesco, Daino, Gian Luca, Ramaswamy, Venkata Krishnan, Corona, Angela, Frau, Aldo, Fanunza, Elisa, Vargiu, Attilio V, Tramontano, Enzo, Ruggerone, Paolo

Journal:

Antiviral Chemistry & Chemotherapy

Année:

2019

Langue:

english

Fichier:

PDF, 1.15 MB

english, 2019

Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure

Katrin Spiegel, Alessandra Magistrato, Patrick Maurer, Paolo Ruggerone, Ursula Rothlisberger, Paolo Carloni, Jan Reedijk, Michael L. Klein

Journal:

Journal of Computational Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 377 KB

english, 2008

CO escape from myoglobin with metadynamics simulations

Matteo Ceccarelli, Roberto Anedda, Mariano Casu, Paolo Ruggerone

Journal:

Proteins: Structure, Function, and Bioinformatics

Année:

2008

Langue:

english

Fichier:

PDF, 257 KB

english, 2008

Investigating reaction pathways in rare events simulations of antibiotics diffusion through protein channels

Eric Hajjar, Amit Kumar, Paolo Ruggerone, Matteo Ceccarelli

Journal:

Journal of Molecular Modeling

Année:

2010

Langue:

english

Fichier:

PDF, 653 KB

english, 2010

Molecular motions in drug design: the coming age of the metadynamics method

Xevi Biarnés, Salvatore Bongarzone, Attilio Vittorio Vargiu, Paolo Carloni, Paolo Ruggerone

Journal:

Journal of Computer-Aided Molecular Design

Année:

2011

Langue:

english

Fichier:

PDF, 434 KB

english, 2011

First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: Comparison of local and gradient-corrected density-functional theory

Zoroddu, Agostino, Bernardini, Fabio, Ruggerone, Paolo, Fiorentini, Vincenzo

Journal:

Physical Review B

Année:

2001

Langue:

english

Fichier:

PDF, 56 KB

english, 2001

Investigating biological systems using first principles Car–Parrinello molecular dynamics simulations

Matteo Dal Peraro, Paolo Ruggerone, Simone Raugei, Francesco Luigi Gervasio, Paolo Carloni

Journal:

Current Opinion in Structural Biology

Année:

2007

Langue:

english

Fichier:

PDF, 660 KB

english, 2007

Role of Water during the Extrusion of Substrates by the Efflux Transporter AcrB

Schulz, Robert, Vargiu, Attilio V., Ruggerone, Paolo, Kleinekathöfer, Ulrich

Journal:

Vincenzo Fiorentini, Franco Meloni, Paolo Ruggerone

Année:

2011

Langue:

english

Fichier:

PDF, 4.79 MB

english, 2011

Preface

Journal:

Computational Materials Science

Année:

2004

Langue:

english

Fichier:

PDF, 195 KB

english, 2004

Energetics and diffusivity of atomic boron in silicon by density-functional-based tight-binding simulations

Paola Alippi, Luciano Colombo, Paolo Ruggerone

Journal:

Computational Materials Science

Année:

2001

Langue:

english

Fichier:

PDF, 102 KB

english, 2001

The Biophysics Of Antibiotics Translocation Through OmpF Revealed By Computer Simulations

Hajjar, Eric, Kumar, Amit, Spiga, Enrico, Pages, Jean-Marie, Mahendran, Kozhinjampara, Mach, Tivadar, Bessonov, Andrey, Winterhalter, Mathias, Ruggerone, Paolo, Ceccarelli, Matteo

Journal:

Kumar, Amit, Hajjar, Eric, Ruggerone, Paolo, Ceccarelli, Matteo

Année:

2009

Langue:

english

Fichier:

PDF, 76 KB

english, 2009

Structural Determinants Of Antibiotic And β-lactamase Diffusion Through Bacterial Porins

Journal:

Hajjar, Eric, Mahendran, Kozhinjampara R., Kumar, Amit, Bessonov, Andrey, Petrescu, Mircea, Weingart, Helge, Ruggerone, Paolo, Winterhalter, Mathias, Ceccarelli, Matteo

Année:

2009

Langue:

english

Fichier:

PDF, 38 KB

english, 2009

Bridging Timescales and Length Scales: From Macroscopic Flux to the Molecular Mechanism of Antibiotic Diffusion through Porins

Journal:

Scorciapino, Mariano A., Pirri, Giovanna, Vargiu, Attilio V., Ruggerone, Paolo, Giuliani, Andrea, Casu, Mariano, Buerck, Jochen, Wadhwani, Parvesh, Ulrich, Anne S., Rinaldi, Andrea C.

Année:

2010

Langue:

english

Fichier:

PDF, 1000 KB

english, 2010

A Novel Dendrimeric Peptide with Antimicrobial Properties: Structure-Function Analysis of SB056

Journal:

Ceccarelli, Matteo, Ruggerone, Paolo, Anedda, Roberto, Fais, Antonella, Era, Benedetta, Sollaino, Maria Carla, Corda, Marcella, Casu, Mariano

Année:

2012

Langue:

english

Fichier:

PDF, 597 KB

english, 2012

Structure-Function Relationship in a Variant Hemoglobin: A Combined Computational-Experimental Approach

Journal:

Vargiu, Attilio V., Ruggerone, Paolo, Magistrato, Alessandra, Carloni, Paolo

Année:

2006

Langue:

english

Fichier:

PDF, 932 KB

english, 2006

Sliding of Alkylating Anticancer Drugs along the Minor Groove of DNA: New Insights on Sequence Selectivity

Journal:

Vargiu, Attilio V., Robertazzi, Arturo, Magistrato, Alessandra, Ruggerone, Paolo, Carloni, Paolo

Année:

2008

Langue:

english

Fichier:

PDF, 1.47 MB

english, 2008

The Hydrolysis Mechanism of the Anticancer Ruthenium Drugs NAMI-A and ICR Investigated by DFT−PCM Calculations

Journal:

Asthana, Shailendra, Shukla, Saumya, Vargiu, Attilio V., Ceccarelli, Matteo, Ruggerone, Paolo, Paglietti, Giuseppe, Marongiu, Maria E., Blois, Sylvain, Giliberti, Gabriele, La Colla, Paolo

Année:

2008

Langue:

english

Fichier:

PDF, 195 KB

english, 2008

Different Molecular Mechanisms of Inhibition of Bovine Viral Diarrhea Virus and Hepatitis C Virus RNA-Dependent RNA Polymerases by a Novel Benzimidazole

Journal:

Biochemistry

Année:

2013

Langue:

english

Fichier:

PDF, 4.60 MB

english, 2013

A kinetic Monte Carlo approach to investigate antibiotic translocation through bacterial porins

Ceccarelli, Matteo, Vargiu, Attilio V, Ruggerone, Paolo

Journal:

Journal of Physics Condensed Matter

Année:

2012

Langue:

english

Fichier:

PDF, 563 KB

english, 2012

Molecular Simulations Reveal the Mechanism and the Determinants for Ampicillin Translocation through OmpF

Kumar, Amit, Hajjar, Eric, Ruggerone, Paolo, Ceccarelli, Matteo

Journal:

Hajjar, Eric, Bessonov, Andrey, Molitor, Alexander, Kumar, Amit, Mahendran, Kozhinjampara R., Winterhalter, Mathias, Pagès, Jean-Marie, Ruggerone, Paolo, Ceccarelli, Matteo

Année:

2010

Langue:

english

Fichier:

PDF, 4.59 MB

english, 2010

Toward Screening for Antibiotics with Enhanced Permeation Properties through Bacterial Porins

Journal:

Biochemistry

Année:

2010

Langue:

english

Fichier:

PDF, 3.48 MB

english, 2010

Structural and dynamical properties of the porins OmpF and OmpC: insights from molecular simulations

Kumar, Amit, Hajjar, Eric, Ruggerone, Paolo, Ceccarelli, Matteo

Journal:

Journal of Physics Condensed Matter

Année:

2010

Langue:

english

Fichier:

PDF, 1.91 MB

english, 2010

Anthramycin−DNA Binding Explored by Molecular Simulations

Vargiu, Attilio V., Ruggerone, Paolo, Magistrato, Alessandra, Carloni, Paolo

Journal:

Robertazzi, Arturo, Vargiu, Attilio Vittorio, Magistrato, Alessandra, Ruggerone, Paolo, Carloni, Paolo, de Hoog, Paul, Reedijk, Jan

Année:

2006

Langue:

english

Fichier:

PDF, 560 KB

english, 2006

Copper−1,10-Phenanthroline Complexes Binding to DNA: Structural Predictions from Molecular Simulations

Journal:

Vargiu, Attilio Vittorio, Schulz, Robert, Collu, Francesca, Kleinekathoefer, Ulrich, Ruggerone, Paolo

Année:

2009

Langue:

english

Fichier:

PDF, 4.26 MB

english, 2009

Functional Rotation of the Transporter AcrB: Insights into Drug Extrusion from Simulations

Journal:

Ruggerone, Paolo, Vargiu, Attilio V., Collu, Francesca

Année:

2010

Langue:

english

Fichier:

PDF, 35 KB

english, 2010

Journal:

Clinics in Geriatric Medicine

Année:

2009

Langue:

english

Fichier:

PDF, 30 KB

english, 2009

Effects of Point Mutations on the Activity of AcrB

Ruggerone, Paolo, Vargiu, Attilio V., Collu, Francesca

Journal:

Schulz, Robert, Vargiu, Attilio V., Collu, Francesca, Ceccarelli, Matteo, Kleinekathöfer, Ulrich, Ruggerone, Paolo

Année:

2012

Langue:

english

Fichier:

PDF, 39 KB

english, 2012

Simulating Efflux Pumps: The Extrusion Mechanism of Substrates

Journal:

Schulz, Robert, Vargiu, Attilio Vittorio, Collu, Francesca, Kleinekathöfer, Ulrich, Ruggerone, Paolo

Année:

2009

Langue:

english

Fichier:

PDF, 111 KB

english, 2009

Functional Rotation of the Transporter AcrB: The Essentials of Peristaltic Motion and Subsequent Substrate Extrusion

Journal:

Scorciapino, Mariano A., Spiga, Enrico, Casu, Mariano, Ruggerone, Paolo, Ceccarelli, Matteo

Année:

2010

Langue:

english

Fichier:

PDF, 39 KB

english, 2010

Human Myoglobin: Two Isoforms that Differ at Single Residue. Their Different Dynamics Suggest Distinct and Complementary Role

Journal:

Ceccarelli, Matteo, Collu, Francesca, Ruggerone, Paolo

Année:

2011

Langue:

english

Fichier:

PDF, 33 KB

english, 2011

A Molecular Approach to Ligand-Receptor Interaction

Journal:

Scorciapino, Mariano A., Robertazzi, Arturo, Spiga, Enrico, Casu, Mariano, Ruggerone, Paolo, Ceccarelli, Matteo

Année:

2009

Langue:

english

Fichier:

PDF, 39 KB

english, 2009

Structural Analysis of Hemoglobins and Myoglobins Using MD Simulations

Journal:

Collu, Francesca, Ceccarelli, Matteo, Ruggerone, Paolo

Année:

2009

Langue:

english

Fichier:

PDF, 86 KB

english, 2009

Pathways to Exit a Receptor: Agonists and Delta-Oppioid Studied via Computer Simulations

Journal:

Pandey, Saumya S., Asthana, Shailendra, Lacola, Paolo, Vargiu, Attillio, Ruggerone, Paolo

Année:

2011

Langue:

english

Fichier:

PDF, 40 KB

english, 2011

Mechanism of Inhibition By, and of Drug Resistance to, a Benzimidazole Inhibitor of the RNA-Dependent RNA Polymerase of Bovine Viral Diarrhoea Virus

Journal:

Robertazzi, Arturo, Vargiu, Attilio Vittorio, Ruggerone, Paolo, Magistrato, Alessandra, de Hoog, Paul, Carloni, Paolo, Reedijk, Jan

Année:

2012

Langue:

english

Fichier:

PDF, 39 KB

english, 2012

Simulations of Copper-1,10-Phenanthroline Complexes Binding the DNA

Journal:

Asthana, Shailendra, Shukla, Saumya, Ruggerone, Paolo, Ceccarelli, Matteo, Giliberti, Gabriele, La Colla, Paolo, Vargiu, Attilio Vittorio

Année:

2009

Langue:

english

Fichier:

PDF, 39 KB

english, 2009

Point Mutation I261M Affects the Dynamics of BVDV and its Interaction with Benzimidazole Antiviral 227G

Journal:

Scorciapino, Mariano Andrea, Robertazzi, Arturo, Casu, Mariano, Ruggerone, Paolo, Ceccarelli, Matteo

Année:

2011

Langue:

english

Fichier:

PDF, 51 KB

english, 2011

Heme Proteins: The Role of Solvent on the Dynamics of Gates and Portals Revealed by MD Simulations

Journal:

Hajjar, Eric, Kumar, Amit, Kozhinjampara, Mahendran, Bessonov, Andrey, Winterhalter, Mathias, Ruggerone, Paolo, Ceccarelli, Matteo

Année:

2010

Langue:

english

Fichier:

PDF, 42 KB

english, 2010

Using Molecular Simulations to Screen for Antibiotics with Enhanced Permeation Properties through Bacterial Pores

Journal:

Année:

2010

Langue:

english

Fichier:

PDF, 40 KB

english, 2010

Folding and Self-Assembly of the Pore-Forming Unit Tat-A of the Bacterial Twin-Arginine Translocase

Grage, Stephan L., Walther, Torsten H., Wolf, Moritz, Vargiu, Attilio, Klein, Marco J., Ruggerone, Paolo, Wenzel, Wolfgang, Ulrich, Anne S.

Journal:

Ruggerone, Paolo, Vargiu, Attilio V., Collu, Francesca, Fischer, Nadine, Kandt, Christian

Année:

2011

Langue:

english

Fichier:

PDF, 36 KB

english, 2011

MOLECULAR DYNAMICS COMPUTER SIMULATIONS OF MULTIDRUG RND EFFLUX PUMPS

Journal:

Computational and Structural Biotechnology Journal

Année:

2013

Langue:

english

Fichier:

PDF, 5.20 MB

english, 2013

Binding of Novel Azole-Bridged Dinuclear Platinum(II) Anticancer Drugs to DNA: Insights from Hybrid QM/MM Molecular Dynamics Simulations †

Magistrato, Alessandra, Ruggerone, Paolo, Spiegel, Katrin, Carloni, Paolo, Reedijk, Jan

Journal:

Collu, Francesca, Vargiu, Attilio V., Dreier, Jürg, Cascella, Michele, Ruggerone, Paolo

Année:

2006

Langue:

english

Fichier:

PDF, 787 KB

english, 2006

Recognition of Imipenem and Meropenem by the RND-Transporter MexB Studied by Computer Simulations

Journal:

Année:

2012

Langue:

english

Fichier:

PDF, 1.75 MB

english, 2012

Evidences of Xenon-Induced Structural Changes in the Active Site of Cyano-MetMyoglobins: A 1 H NMR Study

Anedda, Roberto, Era, Benedetta, Casu, Mariano, Fais, Antonella, Ceccarelli, Matteo, Corda, Marcella, Ruggerone, Paolo

Journal:

Scorciapino, Mariano Andrea, Robertazzi, Arturo, Casu, Mariano, Ruggerone, Paolo, Ceccarelli, Matteo

Année:

2008

Langue:

english

Fichier:

PDF, 368 KB

english, 2008

Heme Proteins: The Role of Solvent in the Dynamics of Gates and Portals

Journal:

Scorciapino, Mariano Andrea, Robertazzi, Arturo, Casu, Mariano, Ruggerone, Paolo, Ceccarelli, Matteo

Année:

2010

Langue:

english

Fichier:

PDF, 2.72 MB

english, 2010

Breathing Motions of a Respiratory Protein Revealed by Molecular Dynamics Simulations

Journal:

Schulz, Robert, Vargiu, Attilio V., Ruggerone, Paolo, Kleinekathöfer, Ulrich

Année:

2009

Langue:

english

Fichier:

PDF, 4.07 MB

english, 2009

Role of Water during the Extrusion of Substrates by the Efflux Transporter AcrB

Journal: