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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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- BioMetals, 2019, v. 32, n. 1, p. 155, doi. 10.1007/s10534-018-00166-0
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- Article
AB-DB: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials.
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- Scientific Data, 2022, v. 9, n. 1, p. 1, doi. 10.1038/s41597-022-01261-1
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- Article
Molecular Interactions of Carbapenem Antibiotics with the Multidrug Efflux Transporter AcrB of Escherichia coli.
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- International Journal of Molecular Sciences, 2020, v. 21, n. 3, p. 860, doi. 10.3390/ijms21030860
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- Article
Molecular simulations of SSTR2 dynamics and interaction with ligands.
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- Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-31823-1
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Pyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps.
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- Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-021-27726-2
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- Article
Structural and functional analysis of the promiscuous AcrB and AdeB efflux pumps suggests different drug binding mechanisms.
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- Nature Communications, 2021, v. 12, n. 1, p. 1, doi. 10.1038/s41467-021-27146-2
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- Article
Predicting permeation of compounds across the outer membrane of P. aeruginosa using molecular descriptors.
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- Communications Chemistry, 2024, v. 7, n. 1, p. 1, doi. 10.1038/s42004-024-01161-y
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An improved dataset of force fields, electronic and physicochemical descriptors of metabolic substrates.
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- Scientific Data, 2024, v. 11, n. 1, p. 1, doi. 10.1038/s41597-024-03707-0
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- Article
The complex of ferric-enterobactin with its transporter from Pseudomonas aeruginosa suggests a two-site model.
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- Nature Communications, 2019, v. 10, n. 1, p. N.PAG, doi. 10.1038/s41467-019-11508-y
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- Article
Interfacial Engineering of P3HT/ZnO Hybrid Solar Cells Using Phthalocyanines: A Joint Theoretical and Experimental Investigation.
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- Advanced Energy Materials, 2014, v. 4, n. 12, p. n/a, doi. 10.1002/aenm.201301694
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- Article
Force Fields, Quantum-Mechanical- and Molecular-Dynamics-Based Descriptors of Radiometal–Chelator Complexes.
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- Molecules, 2024, v. 29, n. 18, p. 4416, doi. 10.3390/molecules29184416
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- Article
The challenge of intracellular antibiotic accumulation, a function of fluoroquinolone influx versus bacterial efflux.
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- Communications Biology, 2020, v. 3, n. 1, p. 1, doi. 10.1038/s42003-020-0929-x
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- Article
Impact of corpus callosum integrity on functional interhemispheric connectivity and cognition in healthy subjects.
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- Brain Imaging & Behavior, 2024, v. 18, n. 1, p. 141, doi. 10.1007/s11682-023-00814-1
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- Article
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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- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 2, p. 149, doi. 10.1007/s10822-019-00244-6
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- Article
Computational modelling of efflux pumps and their inhibitors.
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- Essays in Biochemistry, 2017, v. 61, n. 1, p. 141, doi. 10.1042/EBC20160065
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- Article
Z‐Selective Synthesis of α‐Sulfanyl Carbonyl Compounds from Internal Alkynes and Thiols via Photoredox Catalysis.
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- Advanced Synthesis & Catalysis, 2022, v. 364, n. 1, p. 124, doi. 10.1002/adsc.202100996
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- Article
A Database of Force-Field Parameters, Dynamics, and Properties of Antimicrobial Compounds.
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- Molecules, 2015, v. 20, n. 8, p. 13997, doi. 10.3390/molecules200813997
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- Article
A framework for dissecting affinities of multidrug efflux transporter AcrB to fluoroquinolones.
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- Communications Biology, 2022, v. 5, n. 1, p. 1, doi. 10.1038/s42003-022-04024-1
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- Article
Perturbed structural dynamics underlie inhibition and altered efflux of the multidrug resistance pump AcrB.
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- Nature Communications, 2020, v. 11, n. 1, p. N.PAG, doi. 10.1038/s41467-020-19397-2
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- Article