| Nome |
# |
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A database of force-field parameters, dynamics, and properties of antimicrobial compounds, file e2f56ed3-f279-3eaf-e053-3a05fe0a5d97
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1.426
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Extracting conformational ensembles of small molecules from molecular dynamics simulations: ampicillin as a test case, file e2f56ed4-d2b0-3eaf-e053-3a05fe0a5d97
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932
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Molecular Determinants of the Promiscuity of MexB and MexY Multidrug Transporters of Pseudomonas aeruginosa, file e2f56ed7-ca01-3eaf-e053-3a05fe0a5d97
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616
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Molecular Rationale behind the Differential Substrate Specificity of Bacterial RND Multi-Drug Transporters, file e2f56ed6-bef8-3eaf-e053-3a05fe0a5d97
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604
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Molecular interactions of carbapenem antibiotics with the multidrug efflux transporter acrb of escherichia coli, file e2f56ed8-fd3b-3eaf-e053-3a05fe0a5d97
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372
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Time-Dependent Density Functional Theory Investigation on the Electronic and Optical Properties of Poly-C,Si,Ge-acenes, file e2f56ed9-9057-3eaf-e053-3a05fe0a5d97
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291
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Water-mediated interactions enable smooth substrate transport in a bacterial efflux pump, file e2f56ed7-1983-3eaf-e053-3a05fe0a5d97
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187
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Search for far-IR PAH bands with Herschel: Modelling and observational approaches, file e2f56ed4-c635-3eaf-e053-3a05fe0a5d97
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179
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Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape, file e2f56ed9-6d53-3eaf-e053-3a05fe0a5d97
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149
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Large prebiotic molecules in space: Photophysics of acetic acid and its isomers, file e2f56ed6-a343-3eaf-e053-3a05fe0a5d97
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137
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Perturbed structural dynamics underlie inhibition and altered efflux of the multidrug resistance pump AcrB, file e2f56ed9-9a10-3eaf-e053-3a05fe0a5d97
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121
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The challenge of intracellular antibiotic accumulation, a function of fluoroquinolone influx versus bacterial efflux, file e2f56ed9-2ee9-3eaf-e053-3a05fe0a5d97
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119
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The complex of ferric-enterobactin with its transporter from Pseudomonas aeruginosa suggests a two-site model, file e2f56ed8-88dd-3eaf-e053-3a05fe0a5d97
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114
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Tripartite efflux pumps of the RND superfamily: what did we learn from computational studies?, file 3a09dd90-6296-4e1b-beed-e2a0fd0b6fb3
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112
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Chlorpromazine and amitriptyline are substrates and inhibitors of the acrb multidrug efflux pump, file e2f56ed9-a134-3eaf-e053-3a05fe0a5d97
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97
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Predictive rules of efflux inhibition and avoidance in Pseudomonas aeruginosa, file e2f56ed9-89c7-3eaf-e053-3a05fe0a5d97
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90
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A New Critical Conformational Determinant of Multidrug Efflux by an MFS Transporter, file e2f56eda-17d5-3eaf-e053-3a05fe0a5d97
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86
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Impact of corpus callosum integrity on functional interhemispheric connectivity and cognition in healthy subjects, file 2e1ffcad-51e3-4bbd-8c5f-1429d79e0630
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34
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Z-Selective Synthesis of α-Sulfanyl Carbonyl Compounds from Internal Alkynes and Thiols via Photoredox Catalysis, file e2f56eda-30d6-3eaf-e053-3a05fe0a5d97
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30
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Molecular rationale for the impairment of the MexAB-OprM efflux pump by a single mutation in MexA, file e2f56eda-90d6-3eaf-e053-3a05fe0a5d97
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30
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Common recognition topology of mex transporters of Pseudomonas aeruginosa revealed by molecular modelling, file db017c75-177e-4a2d-9aca-06ad57c86529
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28
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Molecular determinants of avoidance and inhibition of Pseudomonas aeruginosa MexB efflux pump, file 33965bbf-19d2-43a6-8f4a-0c09dce529ba
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16
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A framework for dissecting affinities of multidrug efflux transporter AcrB to fluoroquinolones, file 88909963-e001-439e-b949-4d41a8c35b2e
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15
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Inhibition of the drug efflux activity of Ptch1 as a promising strategy to overcome chemotherapy resistance in cancer cells, file e2f56eda-9faa-3eaf-e053-3a05fe0a5d97
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15
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AB-DB: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials, file e2f56eda-af1c-3eaf-e053-3a05fe0a5d97
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15
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Pyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps, file e2f56eda-32cb-3eaf-e053-3a05fe0a5d97
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11
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Rationalizing the permeation of polar antibiotics into Gram-negative bacteria, file e2f56ed6-7a25-3eaf-e053-3a05fe0a5d97
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9
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Bacterial outer membrane porins as electrostatic nanosieves: exploring transport rules of small polar molecules, file e2f56ed6-7a27-3eaf-e053-3a05fe0a5d97
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9
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Z-Selective Synthesis of α-Sulfanyl Carbonyl Compounds from Internal Alkynes and Thiols via Photoredox Catalysis, file e2f56eda-94f9-3eaf-e053-3a05fe0a5d97
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9
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Molecular simulations of SSTR2 dynamics and interaction with ligands, file 6c6b0a5f-b229-4a8f-afc7-6584fd7c1c9b
|
8
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Impact of corpus callosum integrity on functional interhemispheric connectivity and cognition in healthy subjects, file 74be4ceb-594e-46de-b9c8-e0ca0acbb266
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8
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Peptide Stereochemistry Effects from pKa-Shift to Gold Nanoparticle Templating in a Supramolecular Hydrogel, file b1068bb0-dc37-47af-bd42-db6431b715a4
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8
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Recognition of quinolone antibiotics by the multidrug efflux transporter MexB of Pseudomonas aeruginosa, file e534f81a-96bd-43d9-a6f4-debbd25d435e
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8
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Molecular Interactions of Cephalosporins with the Deep Binding Pocket of the RND Transporter AcrB, file e2f56ed8-ba2e-3eaf-e053-3a05fe0a5d97
|
7
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Structural and functional analysis of the promiscuous AcrB and AdeB efflux pumps suggests different drug binding mechanisms, file e2f56eda-7ed6-3eaf-e053-3a05fe0a5d97
|
7
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Interaction of Radiopharmaceuticals with Somatostatin Receptor 2 Revealed by Molecular Dynamics Simulations, file aade7bb0-014c-4095-a866-7558fd574114
|
5
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Computational investigation of the effects of perfluorination on the charge-transport properties of polyaromatic hydrocarbons, file e2f56ed6-44f6-3eaf-e053-3a05fe0a5d97
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5
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Computer simulations of the activity of RND efflux pumps, file e2f56ed7-ca3a-3eaf-e053-3a05fe0a5d97
|
5
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Effect of protonation on the UV/VUV photostability of cyano-substituted anthracene and phenanthrene, file db7f6c16-a2f3-4124-b36d-0563b9d63190
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4
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Time-dependent density functional study of the electronic spectra of oligoacenes in the charge states -1, 0, +1, and +2, file e2f56ed3-8433-3eaf-e053-3a05fe0a5d97
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4
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Electronic absorption spectra of PAHs up to vacuum UV Towards a detailed model of interstellar PAH photophysics, file e2f56ed4-c719-3eaf-e053-3a05fe0a5d97
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4
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Computational modelling of efflux pumps and their inhibitors, file e2f56ed6-7f12-3eaf-e053-3a05fe0a5d97
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4
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Electronic excitations of oligoacenes: A time dependent density functional theory study, file e2f56ed3-83b1-3eaf-e053-3a05fe0a5d97
|
3
|
|
A (time-dependent) density functional theory study of the optoelectronic properties
of bis-triisopropylsilylethynyl-functionalized acenes, file e2f56ed3-8d2f-3eaf-e053-3a05fe0a5d97
|
3
|
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Electronic and optical properties of families of polycyclic aromatic hydrocarbons: A
systematic (time-dependent) density functional theory study, file e2f56ed3-957e-3eaf-e053-3a05fe0a5d97
|
3
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Electronic properties and quantum confinement in Bi2S3 ribbon-like nanostructures, file e2f56ed3-a8fc-3eaf-e053-3a05fe0a5d97
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3
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Search for corannulene (C 20H 10) in the Red Rectangle, file e2f56ed4-c641-3eaf-e053-3a05fe0a5d97
|
3
|
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Testing the "strong" PAHs hypothesis II. A quantitative link between DIBs and far-IR emission features, file e2f56ed4-ca85-3eaf-e053-3a05fe0a5d97
|
3
|
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The effect of selective interactions at the interface of polymer-oxide hybrid solar cells, file e2f56ed4-cd94-3eaf-e053-3a05fe0a5d97
|
3
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Electronic and optical properties of functionalized polyaromatic hydrocarbons: a computational investigation on perfluorinated circumacenes, file e2f56ed5-152c-3eaf-e053-3a05fe0a5d97
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3
|
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Electronic and optical properties of hexathiapentacene in the gas and crystal phases, file e2f56ed5-1e63-3eaf-e053-3a05fe0a5d97
|
3
|
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Exploiting the porin pathway for polar compound delivery into Gram-negative bacteria, file e2f56ed5-cf2d-3eaf-e053-3a05fe0a5d97
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3
|
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Modelling photoluminescence from interstellar dust, file e2f56ed7-05e4-3eaf-e053-3a05fe0a5d97
|
3
|
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Binding and Transport of Carboxylated Drugs by the Multidrug Transporter AcrB, file e2f56ed8-fd37-3eaf-e053-3a05fe0a5d97
|
3
|
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Bacterial efflux transporters’ polyspecificity – a gift and a curse?, file e2f56ed9-e4a1-3eaf-e053-3a05fe0a5d97
|
3
|
|
Molecular insights into the Patched1 drug efflux inhibitory activity of panicein A hydroquinone: a computational study, file e2f56eda-7a3c-3eaf-e053-3a05fe0a5d97
|
3
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null, file e2f56ed3-7f2a-3eaf-e053-3a05fe0a5d97
|
2
|
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Role of molecular thermodynamical processes at functionalized polymer/metaloxide interfaces for photovoltaics, file e2f56ed4-bf73-3eaf-e053-3a05fe0a5d97
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2
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Diagnostics for specific PAHs in the far-IR: Searching neutral naphthalene and anthracene in the Red Rectangle, file e2f56ed4-bfe7-3eaf-e053-3a05fe0a5d97
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2
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Theoretical evaluation of PAH dication properties, file e2f56ed4-c08a-3eaf-e053-3a05fe0a5d97
|
2
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A general model for the identification of specific PAHs in the far-IR, file e2f56ed4-c08d-3eaf-e053-3a05fe0a5d97
|
2
|
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Estimated IR and phosphorescence emission fluxes for specific polycyclic aromatic hydrocarbons in the Red Rectangle, file e2f56ed4-c16a-3eaf-e053-3a05fe0a5d97
|
2
|
|
Structural and optoelectronic properties of unsaturated ZnO and ZnS nanoclusters, file e2f56ed4-c633-3eaf-e053-3a05fe0a5d97
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2
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Dehydrogenated polycyclic aromatic hydrocarbons and UV bump, file e2f56ed4-c648-3eaf-e053-3a05fe0a5d97
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2
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Modelling photoluminescence from small particles 1. General formalism and a simple reference implementation, file e2f56ed4-c71a-3eaf-e053-3a05fe0a5d97
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2
|
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Testing the "strong" PAHs hypothesis I. Profile invariance of electronic transitions of interstellar PAH cations, file e2f56ed4-ca82-3eaf-e053-3a05fe0a5d97
|
2
|
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Interfacial Engineering of P3HT/ZnO Hybrid Solar Cells Using Phthalocyanines: A Joint Theoretical and Experimental Investigation, file e2f56ed4-d515-3eaf-e053-3a05fe0a5d97
|
2
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Zinc Oxide-Zinc Phthalocyanine interface for Hybrid Solar Cells, file e2f56ed4-d517-3eaf-e053-3a05fe0a5d97
|
2
|
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Identifying specific interstellar polycyclic aromatic hydrocarbons, file e2f56ed7-01ef-3eaf-e053-3a05fe0a5d97
|
2
|
|
Tuning optical properties of dibenzochrysenes by functionalization: A many-body perturbation theory study, file e2f56ed7-0802-3eaf-e053-3a05fe0a5d97
|
2
|
|
Theoretical spectral properties of PAHs: towards a detailed model of their photophysics in the ISM, file e2f56ed7-085e-3eaf-e053-3a05fe0a5d97
|
2
|
|
Molecular Modeling of Multidrug Properties of Resistance Nodulation Division (RND) Transporters, file e2f56ed7-60c0-3eaf-e053-3a05fe0a5d97
|
2
|
|
Complexes formed by the siderophore-based monosulfactam antibiotic BAL30072 and their interaction with the outer membrane receptor PiuA of P. aeruginosa, file e2f56ed9-ad5c-3eaf-e053-3a05fe0a5d97
|
2
|
|
Mechanistic Duality of Bacterial Efflux Substrates and Inhibitors: Example of Simple Substituted Cinnamoyl and Naphthyl Amides, file 6a51ae1d-742f-45c3-9906-96a9e3fb30b6
|
1
|
|
Polymer crystallinity and transport properties at the poly3-hexylthiophene/ZincPxide interface, file e2f56ed3-a50a-3eaf-e053-3a05fe0a5d97
|
1
|
|
Optoelectronic properties of (ZnO)_60 isomers, file e2f56ed3-bc81-3eaf-e053-3a05fe0a5d97
|
1
|
|
Electronic properties of hybrid Zinc Oxide - Oligothiophene nanostructures, file e2f56ed3-bea4-3eaf-e053-3a05fe0a5d97
|
1
|
|
Atomistic simulations of thiol-terminated modifiers for hybrid photovoltaic interfaces, file e2f56ed4-4888-3eaf-e053-3a05fe0a5d97
|
1
|
|
Effects of substitution and functionalization on the electronic, optical, and transport properties of polycyclic aromatic hydrocarbons, file e2f56ed4-76b3-3eaf-e053-3a05fe0a5d97
|
1
|
|
Polycyclic aromatic hydrocarbons and the extinction curve, file e2f56ed4-c639-3eaf-e053-3a05fe0a5d97
|
1
|
|
Visible photodissociation spectroscopy of PAH cations and derivatives in the PIRENEA experiment, file e2f56ed4-c63d-3eaf-e053-3a05fe0a5d97
|
1
|
|
The role of the charge state of PAHs in ultraviolet extinction, file e2f56ed4-caa1-3eaf-e053-3a05fe0a5d97
|
1
|
|
Multidrug efflux pumps and their inhibitors characterized by computational modeling, file e2f56ed5-cba9-3eaf-e053-3a05fe0a5d97
|
1
|
|
OACagliari VAMDC QChITool Software, file e2f56ed6-a595-3eaf-e053-3a05fe0a5d97
|
1
|
|
Identification and characterization of carbapenem binding sites within the RND-transporter AcrB, file e2f56ed8-00f1-3eaf-e053-3a05fe0a5d97
|
1
|
|
Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: performance in pose prediction in the D3R Grand Challenge 4, file e2f56ed9-4d9b-3eaf-e053-3a05fe0a5d97
|
1
|
|
Effects of TIPS-Functionalization and Perhalogenation on the Electronic, Optical, and Transport Properties of Angular and Compact Dibenzochrysene, file e2f56ed9-9675-3eaf-e053-3a05fe0a5d97
|
1
|
| Totale |
6.020 |