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ArticlesPeer ReviewedFull Text
AB-DB: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials
Author / Creator:Gervasoni, Silvia ; Malloci, Giuliano ; Bosin, Andrea ; Vargiu, Attilio V. ; Zgurskaya, Helen I. ; Ruggerone, Paolo
Publisher:London: Nature Publishing Group UK
Journal title:Scientific data, 2022-04, Vol.9 (1), p.148-12, Article 148
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Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: performance in pose prediction in the D3R Grand Challenge 4
Author / Creator:Basciu, Andrea ; Koukos, Panagiotis I. ; Malloci, Giuliano ; Bonvin, Alexandre M. J. J. ; Vargiu, Attilio V.
Publisher:Cham: Springer International Publishing
Journal title:Journal of computer-aided molecular design, 2020-02, Vol.34 (2), p.149-162
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A framework for dissecting affinities of multidrug efflux transporter AcrB to fluoroquinolones
Author / Creator:Vergalli, Julia ; Chauvet, Hugo ; Oliva, Francesco ; Pajović, Jelena ; Malloci, Giuliano ; Vargiu, Attilio Vittorio ; Réfrégiers, Matthieu ; Ruggerone, Paolo ; Pagès, Jean-Marie
Publisher:London: Nature Publishing Group UK
Journal title:Communications biology, 2022-10, Vol.5 (1), p.1062-1062, Article 1062
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Predicting permeation of compounds across the outer membrane of P. aeruginosa using molecular descriptors
Author / Creator:Manrique, Pedro D. ; Leus, Inga V. ; López, César A. ; Mehla, Jitender ; Malloci, Giuliano ; Gervasoni, Silvia ; Vargiu, Attilio V. ; Kinthada, Rama K. ; Herndon, Liam ; Hengartner, Nicolas W. ; Walker, John K. ; Rybenkov, Valentin V. ; Ruggerone, Paolo ; Zgurskaya, Helen I. ; Gnanakaran, S.
Publisher:London: Nature Publishing Group UK
Journal title:Communications chemistry, 2024-04, Vol.7 (1), p.84-84, Article 84
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Extracting Conformational Ensembles of Small Molecules from Molecular Dynamics Simulations: Ampicillin as a Test Case
Author / Creator:Malloci, Giuliano ; Serra, Giovanni ; Bosin, Andrea ; Vargiu, Attilio
Publisher:MDPI AG
Journal title:Computation, 2016, Vol.4 (1), p.5
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Molecular Interactions of Carbapenem Antibiotics with the Multidrug Efflux Transporter AcrB of Escherichia coli
Author / Creator:Atzori, Alessio ; Malloci, Giuliano ; Cardamone, Francesca ; Bosin, Andrea ; Vargiu, Attilio Vittorio ; Ruggerone, Paolo
Publisher:Switzerland: MDPI AG
Journal title:International journal of molecular sciences, 2020-01, Vol.21 (3), p.860
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Impact of corpus callosum integrity on functional interhemispheric connectivity and cognition in healthy subjects
Author / Creator:Porcu, Michele ; Cocco, Luigi ; Marrosu, Francesco ; Cau, Riccardo ; Suri, Jasjit S. ; Qi, Yang ; Pineda, Victor ; Bosin, Andrea ; Malloci, Giuliano ; Ruggerone, Paolo ; Puig, Josep ; Saba, Luca
Publisher:New York: Springer US
Journal title:Brain imaging and behavior, 2024-02, Vol.18 (1), p.141-158
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ArticlesPeer ReviewedFull Text
Complexes formed by the siderophore-based monosulfactam antibiotic BAL30072 and their interaction with the outer membrane receptor PiuA of P. aeruginosa
Author / Creator:Scorciapino, Mariano Andrea ; Malloci, Giuliano ; Serra, Ilaria ; Milenkovic, Stefan ; Moynié, Lucile ; Naismith, James H. ; Desarbre, Eric ; Page, Malcolm G. P. ; Ceccarelli, Matteo
Publisher:Dordrecht: Springer Netherlands
Journal title:Biometals, 2019-02, Vol.32 (1), p.155-170
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The challenge of intracellular antibiotic accumulation, a function of fluoroquinolone influx versus bacterial efflux
Author / Creator:Vergalli, Julia ; Atzori, Alessio ; Pajovic, Jelena ; Dumont, Estelle ; Malloci, Giuliano ; Masi, Muriel ; Vargiu, Attilio Vittorio ; Winterhalter, Mathias ; Réfrégiers, Matthieu ; Ruggerone, Paolo ; Pagès, Jean-Marie
Publisher:Nature Publishing Group
Journal title:Communications biology, 2020-04, Vol.3 (1)
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Identifying specific interstellar polycyclic aromatic hydrocarbons
Author / Creator:Mulas, Giacomo ; Malloci, Giuliano ; Porceddu, Ignazio
Publisher:Bristol: IOP Publishing
Journal title:Journal of physics. Conference series, 2005-01, Vol.6 (1), p.217-222
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Theoretical spectral properties of PAHs: towards a detailed model of their photophysics in the ISM
Author / Creator:Malloci, Giuliano ; Mulas, Giacomo ; Porceddu, Ignazio
Publisher:Bristol: IOP Publishing
Journal title:Journal of physics. Conference series, 2005-01, Vol.6 (1), p.178-184
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Modelling photoluminescence from interstellar dust
Author / Creator:Malloci, Giuliano ; Mulas, Giacomo ; Useli, Francesca
Publisher:Bristol: IOP Publishing
Journal title:Journal of physics. Conference series, 2005-01, Vol.6 (1), p.185-190
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ArticlesFull Text
Predicting binding events in very flexible, allosteric, multi-domain proteins
Author / Creator:Basciu, Andrea ; Athar, Mohd ; Han, Kurt ; Neville, Christine ; Malloci, Giuliano ; Muredda, Fabrizio ; Bosin, Andrea ; Ruggerone, Paolo ; Bonvin, Alexandre ; Vargiu, Attilio Vittorio
Publisher:Cold Spring Harbor: Cold Spring Harbor Laboratory Press
Journal title:bioRxiv, 2024-11
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ArticlesFull Text
Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: Performance in pose prediction in the D3R-GC4
Author / Creator:Basciu, Andrea ; Koukos, Panagiotis I ; Malloci, Giuliano ; Alexandre M J J Bonvin ; Vargiu, Attilio V
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2020-05
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An enhanced-sampling MD-based protocol for molecular docking
Author / Creator:Basciu, Andrea ; Malloci, Giuliano ; Pietrucci, Fabio ; Bonvin, Alexandre Mjj ; Vargiu, Attilio Vittorio
Publisher:Cold Spring Harbor: Cold Spring Harbor Laboratory Press
Journal title:bioRxiv, 2018-10
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Water-mediated interactions enable smooth substrate transport in a bacterial efflux pump
Author / Creator:Vargiu, Attilio Vittorio ; Venkata Krishnan Ramaswamy ; Malvacio, Ivana ; Malloci, Giuliano ; Ulrich Kleinekat fer ; Ruggerone, Paolo
Publisher:Cold Spring Harbor: Cold Spring Harbor Laboratory Press
Journal title:bioRxiv, 2017-08
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Large prebiotic molecules in space: photo-physics of acetic acid and its isomers
Author / Creator:Puletti, Fabrizio ; Malloci, Giuliano ; Mulas, Giacomo ; Cecchi-Pestellini, Cesare
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2009-11
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Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: application to polycyclic aromatic hydrocarbons
Author / Creator:Marques, Miguel A L ; Castro, Alberto ; Malloci, Giuliano ; Mulas, Giacomo ; Botti, Silvana
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2007-03
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AB-DB: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials

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

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A framework for dissecting affinities of multidrug efflux transporter AcrB to fluoroquinolones

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Predicting permeation of compounds across the outer membrane of P. aeruginosa using molecular descriptors

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Extracting Conformational Ensembles of Small Molecules from Molecular Dynamics Simulations: Ampicillin as a Test Case

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

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Impact of corpus callosum integrity on functional interhemispheric connectivity and cognition in healthy subjects

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

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

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Identifying specific interstellar polycyclic aromatic hydrocarbons

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Theoretical spectral properties of PAHs: towards a detailed model of their photophysics in the ISM

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Modelling photoluminescence from interstellar dust

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Predicting binding events in very flexible, allosteric, multi-domain proteins

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Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: Performance in pose prediction in the D3R-GC4

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An enhanced-sampling MD-based protocol for molecular docking

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

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Large prebiotic molecules in space: photo-physics of acetic acid and its isomers

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

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