PubRank

Paolo Ruggerone

Author PubWeight™ 28.16‹?›

Top papers

Rank Title Journal Year PubWeight™‹?›
1 Functional rotation of the transporter AcrB: insights into drug extrusion from simulations. PLoS Comput Biol 2010 1.15
2 RND efflux pumps: structural information translated into function and inhibition mechanisms. Curr Top Med Chem 2013 1.14
3 Effect of the F610A mutation on substrate extrusion in the AcrB transporter: explanation and rationale by molecular dynamics simulations. J Am Chem Soc 2011 1.12
4 CO escape from myoglobin with metadynamics simulations. Proteins 2008 0.96
5 Toward screening for antibiotics with enhanced permeation properties through bacterial porins. Biochemistry 2010 0.94
6 Dissociation of minor groove binders from DNA: insights from metadynamics simulations. Nucleic Acids Res 2008 0.94
7 Folding and self-assembly of the TatA translocation pore based on a charge zipper mechanism. Cell 2013 0.93
8 A novel dendrimeric peptide with antimicrobial properties: structure-function analysis of SB056. Biophys J 2012 0.90
9 Molecular simulations reveal the mechanism and the determinants for ampicillin translocation through OmpF. J Phys Chem B 2010 0.89
10 Heme proteins: the role of solvent in the dynamics of gates and portals. J Am Chem Soc 2010 0.89
11 Structural and dynamical properties of the porins OmpF and OmpC: insights from molecular simulations. J Phys Condens Matter 2010 0.88
12 Investigating biological systems using first principles Car-Parrinello molecular dynamics simulations. Curr Opin Struct Biol 2007 0.87
13 Physical insights into permeation of and resistance to antibiotics in bacteria. Curr Drug Targets 2008 0.86
14 Breathing motions of a respiratory protein revealed by molecular dynamics simulations. J Am Chem Soc 2009 0.85
15 A kinetic Monte Carlo approach to investigate antibiotic translocation through bacterial porins. J Phys Condens Matter 2012 0.85
16 Bridging timescales and length scales: from macroscopic flux to the molecular mechanism of antibiotic diffusion through porins. Biophys J 2010 0.85
17 Structure-function relationship in a variant hemoglobin: a combined computational-experimental approach. Biophys J 2006 0.83
18 Binding of novel azole-bridged dinuclear platinum(II) anticancer drugs to DNA: insights from hybrid QM/MM molecular dynamics simulations. J Phys Chem B 2006 0.83
19 Molecular motions in drug design: the coming age of the metadynamics method. J Comput Aided Mol Des 2011 0.83
20 Role of water during the extrusion of substrates by the efflux transporter AcrB. J Phys Chem B 2011 0.83
21 Anthramycin-DNA binding explored by molecular simulations. J Phys Chem B 2006 0.83
22 Recognition of imipenem and meropenem by the RND-transporter MexB studied by computer simulations. J Am Chem Soc 2012 0.81
23 Facilitated permeation of antibiotics across membrane channels--interaction of the quinolone moxifloxacin with the OmpF channel. J Am Chem Soc 2008 0.81
24 Molecular mechanism of viral resistance to a potent non-nucleoside inhibitor unveiled by molecular simulations. Biochemistry 2014 0.80
25 Sliding of alkylating anticancer drugs along the minor groove of DNA: new insights on sequence selectivity. Biophys J 2008 0.79
26 Copper-1,10-phenanthroline complexes binding to DNA: structural predictions from molecular simulations. J Phys Chem B 2009 0.78
27 Exploring binding properties of agonists interacting with a δ-opioid receptor. PLoS One 2012 0.78
28 Investigating reaction pathways in rare events simulations of antibiotics diffusion through protein channels. J Mol Model 2010 0.78
29 Evidences of xenon-induced structural changes in the active site of cyano-metmyoglobins: a 1H NMR study. J Phys Chem B 2008 0.77
30 The hydrolysis mechanism of the anticancer ruthenium drugs NAMI-A and ICR investigated by DFT-PCM calculations. J Phys Chem B 2008 0.76
31 Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure. J Comput Chem 2008 0.76
32 Different molecular mechanisms of inhibition of bovine viral diarrhea virus and hepatitis C virus RNA-dependent RNA polymerases by a novel benzimidazole. Biochemistry 2013 0.76
33 Analysis of fast channel blockage: revealing substrate binding in the microsecond range. Analyst 2015 0.75
34 Structural and Functional Characterization of a New Double Variant Haemoglobin (HbG-Philadelphia/Duarte α(2)β(2)). ISRN Hematol 2010 0.75
35 Advanced computational methods in molecular medicine. J Biomed Biotechnol 2012 0.75