Lista de obras - Paolo Ruggerone - Dominio Público Uruguay

A Database of Force-Field Parameters, Dynamics, and Properties of Antimicrobial Compounds.

artículo científico publicado en 2015

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

artículo científico publicado en 2012

A novel dendrimeric peptide with antimicrobial properties: structure-function analysis of SB056.

artículo científico publicado en 2012

A scanning tunneling microscopy study of the GaAs(112) surfaces

AcrB drug-binding pocket substitution confers clinically relevant resistance and altered substrate specificity.

artículo científico publicado en 2015

Advanced computational methods in molecular medicine

artículo científico publicado en 2012

Analysis of fast channel blockage: revealing substrate binding in the microsecond range

Anomalies in He atom scattering spectra of the H-covered Mo(110) and W(110) surfaces

Anthramycin-DNA binding explored by molecular simulations.

artículo científico

Binding of novel azole-bridged dinuclear platinum(II) anticancer drugs to DNA: insights from hybrid QM/MM molecular dynamics simulations

artículo científico publicado en 2006

Breathing Motions of a Respiratory Protein Revealed by Molecular Dynamics Simulations

article

Bridging timescales and length scales: from macroscopic flux to the molecular mechanism of antibiotic diffusion through porins.

artículo científico publicado en 2010

CO escape from myoglobin with metadynamics simulations

artículo científico publicado en 2008

Chapter 13 Density-functional theory of epitaxial growth of metals

Combined helium-atom-scattering and molecular-dynamics study of aluminum surface-phonon anharmonicities and linewidths

article

Computational modelling of efflux pumps and their inhibitors.

artículo científico publicado en 2017

Computational study of correlated domain motions in the AcrB efflux transporter.

artículo científico publicado en 2015

Computer simulations of the activity of RND efflux pumps

artículo científico publicado en 2018

Copper-1,10-phenanthroline complexes binding to DNA: structural predictions from molecular simulations

artículo científico publicado en 2009

Dissociation of minor groove binders from DNA: insights from metadynamics simulations

artículo científico publicado en 2008

Dynamics and structural assessment of open semiconductor surfaces: GaAs(110)

article

Dynamics of extensively reconstructed surfaces: Si(111) 2×1

artículo científico publicado en 1989

Effect of the F610A mutation on substrate extrusion in the AcrB transporter: explanation and rationale by molecular dynamics simulations.

artículo científico publicado en 2011

Electronic pseudocharge model for the Cu(111) longitudinal-surface-phonon anomaly observed by helium-atom scattering

article

Enhanced helium-atom scattering from longitudinal surface phonons in Cu(001)

artículo científico publicado en 1993

Evidences of xenon-induced structural changes in the active site of cyano-metmyoglobins: a 1H NMR study

artículo científico publicado en 2008

Exploring binding properties of agonists interacting with a δ-opioid receptor

artículo científico publicado en 2012

Facilitated permeation of antibiotics across membrane channels--interaction of the quinolone moxifloxacin with the OmpF channel

artículo científico publicado en 2008

Folding and self-assembly of the TatA translocation pore based on a charge zipper mechanism

artículo científico publicado en 2013

Frustrated H-Induced Instability of Mo(110)

artículo científico publicado en 1995

Frustrated H-Induced Instability of Mo(110)

Functional rotation of the transporter AcrB: insights into drug extrusion from simulations

artículo científico publicado en 2010

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

article

Insights into the homo-oligomerization properties of N-terminal coiled-coil domain of Ebola virus VP35 protein.

artículo científico publicado en 2018

Interaction of antibacterial compounds with RND eﬄux pumps in Pseudomonas aeruginosa

artículo científico publicado en 2015

Intrinsic and extrinsic effects in surfaces: Acoustic-phonon softening of capped Si(111) surfaces

artículo científico publicado en 1992

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

artículo científico publicado en 2007

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

artículo científico publicado en 2010

Lattice dynamics of GaAs(110) and Ge(111): 2 × 1

Molecular Dynamics Computer Simulations of Multidrug RND Efflux Pumps

scientific article published on 03 March 2013

Molecular Interactions of Cephalosporins with the Deep Binding Pocket of the RND Transporter AcrB

scientific article published on 28 May 2019

Molecular Modeling of Multidrug Properties of Resistance Nodulation Division (RND) Transporters.

artículo científico publicado en 2018

Molecular Rationale behind the Differential Substrate Specificity of Bacterial RND Multi-Drug Transporters.

artículo científico publicado en 2017

Molecular basis for inhibition of AcrB multidrug efflux pump by novel and powerful pyranopyridine derivatives

artículo científico publicado en 2016

Molecular basis for the different interactions of congeneric substrates with the polyspecific transporter AcrB

scientific article published on 08 May 2019

Molecular mechanism of MBX2319 inhibition of Escherichia coli AcrB multidrug efflux pump and comparison with other inhibitors

artículo científico publicado en 2014

Molecular mechanism of viral resistance to a potent non-nucleoside inhibitor unveiled by molecular simulations

artículo científico publicado en 2014

Molecular simulations reveal the mechanism and the determinants for ampicillin translocation through OmpF.

artículo científico publicado en 2010

Morphology, surface core-level shifts and surface energy of the faceted GaAs(112)A and (1̄1̄2̄)B surfaces

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

artículo científico publicado en 2008

Perturbed structural dynamics underlie inhibition and altered efflux of the multidrug resistance pump AcrB

scientific article published on 04 November 2020

Physical insights into permeation of and resistance to antibiotics in bacteria.

artículo científico publicado en 2008

RND efflux pumps: structural information translated into function and inhibition mechanisms.

artículo científico

Recognition of imipenem and meropenem by the RND-transporter MexB studied by computer simulations

artículo científico publicado en 2012

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

artículo científico publicado en 2019

Role of water during the extrusion of substrates by the efflux transporter AcrB.

artículo científico publicado en 2011

Scattering of Rare-Gas Atoms at a Metal Surface: Evidence of Anticorrugation of the Helium-Atom Potential Energy Surface and the Surface Electron Density

artículo científico publicado en 1996

Structural and Functional Characterization of a New Double Variant Haemoglobin (HbG-Philadelphia/Duarte α(2)β(2))

artículo científico publicado en 2010

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

artículo científico publicado en 2010

Structure-function relationship in a variant hemoglobin: a combined computational-experimental approach.

artículo científico publicado en 2006

Structure–Activity Relationship Study of Hydroxycoumarins and Mushroom Tyrosinase

artículo científico publicado en 2015

Surface Phonons in Si(111) 2 × 1: Folding and Chain Effects of the Reconstruction

Surface lattice dynamics of the Pandey-reconstructed Si(111)-2 × 1: No pathologies in the experimental findings

Surface phonon dispersion curves in GaAs(110) and Ge(111)2 × 1: a critical comparison

article by Paolo Santini et al published January 1991 in Surface Science

Surface phonons in Si(111) + H(1×1)

artículo científico publicado en 1988

Surface-phonon dispersion curves and the longitudinal resonance in Ag(001) observed by helium-atom scattering

artículo científico publicado en 1994

The challenge of intracellular antibiotic accumulation, a function of fluoroquinolone influx versus bacterial efflux

scientific article published on 28 April 2020

The hydrolysis mechanism of the anticancer ruthenium drugs NAMI-A and ICR investigated by DFT-PCM calculations

artículo científico publicado en 2008

Theory of surface vibrations in epitaxial thin films

article

Toward screening for antibiotics with enhanced permeation properties through bacterial porins

artículo científico publicado en 2010

Water-mediated interactions enable smooth substrate transport in a bacterial efflux pump

artículo científico publicado en 2018

Lista de obras de Paolo Ruggerone

A Database of Force-Field Parameters, Dynamics, and Properties of Antimicrobial Compounds.

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

A novel dendrimeric peptide with antimicrobial properties: structure-function analysis of SB056.

A scanning tunneling microscopy study of the GaAs(112) surfaces

AcrB drug-binding pocket substitution confers clinically relevant resistance and altered substrate specificity.

Advanced computational methods in molecular medicine

Analysis of fast channel blockage: revealing substrate binding in the microsecond range

Anomalies in He atom scattering spectra of the H-covered Mo(110) and W(110) surfaces

Anthramycin-DNA binding explored by molecular simulations.

Binding of novel azole-bridged dinuclear platinum(II) anticancer drugs to DNA: insights from hybrid QM/MM molecular dynamics simulations

Breathing Motions of a Respiratory Protein Revealed by Molecular Dynamics Simulations

Bridging timescales and length scales: from macroscopic flux to the molecular mechanism of antibiotic diffusion through porins.

CO escape from myoglobin with metadynamics simulations

Chapter 13 Density-functional theory of epitaxial growth of metals

Combined helium-atom-scattering and molecular-dynamics study of aluminum surface-phonon anharmonicities and linewidths

Computational modelling of efflux pumps and their inhibitors.

Computational study of correlated domain motions in the AcrB efflux transporter.

Computer simulations of the activity of RND efflux pumps

Copper-1,10-phenanthroline complexes binding to DNA: structural predictions from molecular simulations

Dissociation of minor groove binders from DNA: insights from metadynamics simulations

Dynamics and structural assessment of open semiconductor surfaces: GaAs(110)

Dynamics of extensively reconstructed surfaces: Si(111) 2×1

Effect of the F610A mutation on substrate extrusion in the AcrB transporter: explanation and rationale by molecular dynamics simulations.

Electronic pseudocharge model for the Cu(111) longitudinal-surface-phonon anomaly observed by helium-atom scattering

Enhanced helium-atom scattering from longitudinal surface phonons in Cu(001)

Evidences of xenon-induced structural changes in the active site of cyano-metmyoglobins: a 1H NMR study

Exploring binding properties of agonists interacting with a δ-opioid receptor

Facilitated permeation of antibiotics across membrane channels--interaction of the quinolone moxifloxacin with the OmpF channel

Folding and self-assembly of the TatA translocation pore based on a charge zipper mechanism

Frustrated H-Induced Instability of Mo(110)

Frustrated H-Induced Instability of Mo(110)

Functional rotation of the transporter AcrB: insights into drug extrusion from simulations

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

Insights into the homo-oligomerization properties of N-terminal coiled-coil domain of Ebola virus VP35 protein.

Interaction of antibacterial compounds with RND eﬄux pumps in Pseudomonas aeruginosa

Intrinsic and extrinsic effects in surfaces: Acoustic-phonon softening of capped Si(111) surfaces

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

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

Lattice dynamics of GaAs(110) and Ge(111): 2 × 1

Molecular Dynamics Computer Simulations of Multidrug RND Efflux Pumps

Molecular Interactions of Cephalosporins with the Deep Binding Pocket of the RND Transporter AcrB

Molecular Modeling of Multidrug Properties of Resistance Nodulation Division (RND) Transporters.

Molecular Rationale behind the Differential Substrate Specificity of Bacterial RND Multi-Drug Transporters.

Molecular basis for inhibition of AcrB multidrug efflux pump by novel and powerful pyranopyridine derivatives

Molecular basis for the different interactions of congeneric substrates with the polyspecific transporter AcrB

Molecular mechanism of MBX2319 inhibition of Escherichia coli AcrB multidrug efflux pump and comparison with other inhibitors

Molecular mechanism of viral resistance to a potent non-nucleoside inhibitor unveiled by molecular simulations

Molecular simulations reveal the mechanism and the determinants for ampicillin translocation through OmpF.

Morphology, surface core-level shifts and surface energy of the faceted GaAs(112)A and (1̄1̄2̄)B surfaces

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

Perturbed structural dynamics underlie inhibition and altered efflux of the multidrug resistance pump AcrB

Physical insights into permeation of and resistance to antibiotics in bacteria.

RND efflux pumps: structural information translated into function and inhibition mechanisms.

Recognition of imipenem and meropenem by the RND-transporter MexB studied by computer simulations

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

Role of water during the extrusion of substrates by the efflux transporter AcrB.

Scattering of Rare-Gas Atoms at a Metal Surface: Evidence of Anticorrugation of the Helium-Atom Potential Energy Surface and the Surface Electron Density

Structural and Functional Characterization of a New Double Variant Haemoglobin (HbG-Philadelphia/Duarte α(2)β(2))

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

Structure-function relationship in a variant hemoglobin: a combined computational-experimental approach.

Structure–Activity Relationship Study of Hydroxycoumarins and Mushroom Tyrosinase

Surface Phonons in Si(111) 2 × 1: Folding and Chain Effects of the Reconstruction

Surface lattice dynamics of the Pandey-reconstructed Si(111)-2 × 1: No pathologies in the experimental findings

Surface phonon dispersion curves in GaAs(110) and Ge(111)2 × 1: a critical comparison

Surface phonons in Si(111) + H(1×1)

Surface-phonon dispersion curves and the longitudinal resonance in Ag(001) observed by helium-atom scattering

The challenge of intracellular antibiotic accumulation, a function of fluoroquinolone influx versus bacterial efflux

The hydrolysis mechanism of the anticancer ruthenium drugs NAMI-A and ICR investigated by DFT-PCM calculations

Theory of surface vibrations in epitaxial thin films

Toward screening for antibiotics with enhanced permeation properties through bacterial porins

Water-mediated interactions enable smooth substrate transport in a bacterial efflux pump