| First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: Comparison of local … A Zoroddu, F Bernardini, P Ruggerone, V Fiorentini Physical Review B 64 (4), 045208, 2001 | 617 | 2001 |
| Novel diffusion mechanism on the GaAs (001) surface: the role of adatom-dimer interaction A Kley, P Ruggerone, M Scheffler Physical review letters 79 (26), 5278, 1997 | 231 | 1997 |
| Interaction of antibacterial compounds with RND efflux pumps in Pseudomonas aeruginosa J Dreier, P Ruggerone Frontiers in microbiology 6, 660, 2015 | 225 | 2015 |
| 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 | 213 | 2016 |
| 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 | 201 | 2015 |
| 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 | 174 | 2014 |
| Surface Diffusion: Atomistic and Collective Processes C Ratsch, P Ruggerone, M Scheffler Plenum Press, New York, 1997 | 174* | 1997 |
| RND efflux pumps: structural information translated into function and inhibition mechanisms P Ruggerone, S Murakami, K M Pos, AV Vargiu Current topics in medicinal chemistry 13 (24), 3079-3100, 2013 | 148 | 2013 |
| Investigating biological systems using first principles Car–Parrinello molecular dynamics simulations M Dal Peraro, P Ruggerone, S Raugei, FL Gervasio, P Carloni Current opinion in structural biology 17 (2), 149-156, 2007 | 119 | 2007 |
| Frustrated H-induced instability of Mo (110) B Kohler, P Ruggerone, S Wilke, M Scheffler Physical review letters 74 (8), 1387, 1995 | 117 | 1995 |
| Functional rotation of the transporter AcrB: insights into drug extrusion from simulations R Schulz, AV Vargiu, F Collu, U Kleinekathöfer, P Ruggerone PLoS computational biology 6 (6), e1000806, 2010 | 112 | 2010 |
| Organ-pipe modes of sodium epitaxial multilayers on Cu (001) observed by inelastic helium-atom scattering G Benedek, J Ellis, A Reichmuth, P Ruggerone, H Schief, JP Toennies Physical review letters 69 (20), 2951, 1992 | 107 | 1992 |
| 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 | 99 | 2013 |
| 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 133 (28), 10704-10707, 2011 | 99 | 2011 |
| 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 | 98 | 2009 |
| 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 The Journal of Physical Chemistry B 112 (14), 4401-4409, 2008 | 98 | 2008 |
| Scattering of rare-gas atoms at a metal surface: evidence of anticorrugation of the helium-atom potential energy surface and the surface electron density M Petersen, S Wilke, P Ruggerone, B Kohler, M Scheffler Physical review letters 76 (6), 995, 1996 | 95 | 1996 |
| Facilitated Permeation of Antibiotics across Membrane Channels− Interaction of the Quinolone Moxifloxacin with the OmpF Channel T Mach, P Neves, E Spiga, H Weingart, M Winterhalter, P Ruggerone, ... Journal of the American Chemical Society 130 (40), 13301-13309, 2008 | 88 | 2008 |
| Binding of novel azole-bridged dinuclear platinum (II) anticancer drugs to DNA: insights from hybrid QM/MM molecular dynamics simulations A Magistrato, P Ruggerone, K Spiegel, P Carloni, J Reedijk The Journal of Physical Chemistry B 110 (8), 3604-3613, 2006 | 86 | 2006 |
| 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), 1-18, 2017 | 78 | 2017 |
Attilio Vittorio VargiuAssociate Professor of Applied Physics, Physics Department, University of Cagliari, ITALYVerified email at dsf.unica.it
