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List of works by Giuliano Malloci

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

scientific article

A New Critical Conformational Determinant of Multidrug Efflux by an MFS Transporter.

scientific article published on 9 March 2018

An enhanced-sampling MD-based protocol for molecular docking

Atomistic simulations of thiol-terminated modifiers for hybrid photovoltaic interfaces

scientific article published in June 2014

Bacterial Outer Membrane Porins as Electrostatic Nanosieves: Exploring Transport Rules of Small Polar Molecules.

scientific article

Binding and Transport of Carboxylated Drugs by the Multidrug Transporter AcrB

scientific article published on 25 December 2019

Complexes formed by the siderophore-based monosulfactam antibiotic BAL30072 and their interaction with the outer membrane receptor PiuA of P. aeruginosa

scientific article published on 11 January 2019

Computational modelling of efflux pumps and their inhibitors.

scientific article published on February 2017

Computer simulations of the activity of RND efflux pumps

scientific article

Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: performance in pose prediction in the D3R Grand Challenge 4

scientific article published on 13 November 2019

Effect of protonation on the UV/VUV photostability of cyano-substituted anthracene and phenanthrene

scientific article published in February 2023

Effects of TIPS-Functionalization and Perhalogenation on the Electronic, Optical, and Transport Properties of Angular and Compact Dibenzochrysene

scientific article published on 2 July 2014

Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: Application to polycyclic aromatic hydrocarbons

scientific article published on 01 July 2007

Electronic Properties of Hybrid Zinc Oxide–Oligothiophene Nanostructures

Electronic and optical properties of hexathiapentacene in the gas and crystal phases

scholarly article in Physical Review B, vol. 93 no. 23, June 2016

Estimated IR and phosphorescence emission fluxes for specific polycyclic aromatic hydrocarbons in the Red Rectangle

scientific article published in Astronomy and Astrophysics

Exploiting the porin pathway for polar compound delivery into Gram-negative bacteria.

scientific article published on 15 June 2016

High-resolution infrared absorption spectroscopy of thermally excited naphthalene. Measurements and calculations of anharmonic parameters and vibrational interactions.

scientific article

Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape

scientific article published on 28 March 2019

Identification and characterization of carbapenem binding sites within the RND-transporter AcrB

scientific article published on 26 October 2018

Molecular Determinants of the Promiscuity of MexB and MexY Multidrug Transporters of Pseudomonas aeruginosa.

scientific article

Molecular Interactions of Carbapenem Antibiotics with the Multidrug Efflux Transporter AcrB of Escherichia coli

scientific article published on 29 January 2020

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.

scientific article published in January 2018

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

scientific article published on 14 August 2017

Optoelectronic properties of (ZnO)60 isomers

scientific article published on November 2012

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

scientific article published on 04 November 2020

Pyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps

scientific article published on 10 January 2022

Rationalizing the permeation of polar antibiotics into Gram-negative bacteria

scientific article

Role of Molecular Thermodynamical Processes at Functionalized Polymer/Metaloxide Interfaces for Photovoltaics

scientific article published on 26 June 2013

Search for corannulene (C20H10) in the Red Rectangle

scientific article (publication date: August 2009)

Structural and Optoelectronic Properties of Unsaturated ZnO and ZnS Nanoclusters

Structural and functional analysis of the promiscuous AcrB and AdeB efflux pumps suggests different drug binding mechanisms

scientific article published on 25 November 2021

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

scientific article published on 28 April 2020

The complex of ferric-enterobactin with its transporter from Pseudomonas aeruginosa suggests a two-site model

scientific article published on 14 August 2019

The effect of selective interactions at the interface of polymer–oxide hybrid solar cells

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

scientific article

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