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Attilio Vittorio Vargiu
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Multidrug binding properties of the AcrB efflux pump characterized by molecular dynamics simulations
AV Vargiu, H Nikaido
Proceedings of the National Academy of Sciences 109 (50), 20637-20642, 2012
2122012
Molecular basis for inhibition of AcrB multidrug efflux pump by novel and powerful pyranopyridine derivatives
H Sjuts, AV Vargiu, SM Kwasny, ST Nguyen, HS Kim, X Ding, AR Ornik, ...
Proceedings of the National Academy of Sciences 113 (13), 3509-3514, 2016
1552016
AcrB drug-binding pocket substitution confers clinically relevant resistance and altered substrate specificity
JMA Blair, VN Bavro, V Ricci, N Modi, P Cacciotto, U Kleinekathӧfer, ...
Proceedings of the National Academy of Sciences 112 (11), 3511-3516, 2015
1532015
Molecular Mechanism of MBX2319 Inhibition of Escherichia coli AcrB Multidrug Efflux Pump and Comparison with Other Inhibitors
AV Vargiu, P Ruggerone, TJ Opperman, ST Nguyen, H Nikaido
Antimicrobial Agents and Chemotherapy 58 (10), 6224-6234, 2014
1342014
RND Efflux Pumps: Structural Information Translated Into Function And Inhibition Mechanisms.
P Ruggerone, S Murakami, KM Pos, AV Vargiu
Current Topics in Medicinal Chemistry 13 (24), 3079–3100, 2013
1282013
Chirality effects on peptide self-assembly unraveled from molecules to materials
AM Garcia, D Iglesias, E Parisi, KE Styan, LJ Waddington, C Deganutti, ...
Chem 4 (8), 1862-1876, 2018
1142018
The Phe-Phe Motif for Peptide Self-Assembly in Nanomedicine
S Marchesan, AV Vargiu, KE Styan
Molecules 20 (11), 19775-19788, 2015
1132015
Functional rotation of the transporter AcrB: insights into drug extrusion from simulations
R Schulz, AV Vargiu, F Collu, U Kleinekath÷fer, P Ruggerone
PLoS computational biology 6 (6), e1000806, 2010
1002010
The hydrolysis mechanism of the anticancer ruthenium drugs NAMI-A and ICR investigated by DFT-PCM calculations
AV Vargiu, A Robertazzi, A Magistrato, P Ruggerone, P Carloni
JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACESá…, 2008
912008
Folding and Self-Assembly of the TatA Translocation Pore Based on a Charge Zipper Mechanism
TH Walther, C Gottselig, SL Grage, M Wolf, AV Vargiu, MJ Klein, ...
Cell 152 (1), 316-326, 2013
892013
Copper− 1, 10-Phenanthroline Complexes Binding to DNA: Structural Predictions from Molecular Simulations
A Robertazzi, AV Vargiu, A Magistrato, P Ruggerone, P Carloni, ...
The Journal of Physical Chemistry B 113 (31), 10881-10890, 2009
892009
Effect of the F610A Mutation on Substrate Extrusion in the AcrB Transporter: Explanation and Rationale by Molecular Dynamics Simulations
AV Vargiu, F Collu, R Schulz, KM Pos, M Zacharias, U Kleinekathöfer, ...
Journal of the American Chemical Society 33 (28), 10704-10707, 2011
842011
Dissociation of minor groove binders from DNA: insights from metadynamics simulations
AV Vargiu, P Ruggerone, A Magistrato, P Carloni
Nucleic acids research 36 (18), 5910-5921, 2008
732008
Higher and lower supramolecular order for the design of self-assembled heterochiral tripeptide hydrogel biomaterials
S Marchesan, K Styan, CD Easton, LJ Waddington, AV Vargiu
Journals of Materials Chemistry B, 2015
712015
Aminoacyl β-naphthylamides as substrates and modulators of AcrB multidrug efflux pump
AD Kinana, AV Vargiu, T May, H Nikaido
Proceedings of the National Academy of Sciences 113 (5), 1405-1410, 2016
672016
Magnetic Coupling between Copper (II) Ions Mediated by Hydrogen-Bonded (Neutral) Water Molecules
J Tang, J Sánchez Costa, A Golobič, B Kozlevčar, A Robertazzi, ...
Inorganic chemistry 48 (12), 5473-5479, 2009
662009
Molecular rationale behind the differential substrate specificity of bacterial RND multi-drug transporters
VK Ramaswamy, AV Vargiu, G Malloci, J Dreier, P Ruggerone
Scientific reports 7 (1), 8075, 2017
582017
A Database of Force-Field Parameters, Dynamics, and Properties of Antimicrobial Compounds
G Malloci, AV Vargiu, G Serra, A Bosin, P Ruggerone, M Ceccarelli
Molecules 20 (8), 13997-14021, 2015
572015
Recognition of Imipenem and Meropenem by the RND-Transporter MexB Studied by Computer Simulations
F Collu, AV Vargiu, J Dreier, M Cascella, P Ruggerone
Journal of the American Chemical Society 134 (46), 19146-19158, 2012
512012
Molecular motions in drug design: the coming age of the metadynamics method
X BiarnÚs, S Bongarzone, AV Vargiu, P Carloni, P Ruggerone
Journal of computer-aided molecular design 25 (5), 395-402, 2011
502011
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Articles 1–20