| 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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Molecular Determinants of the Promiscuity of MexB and MexY Multidrug Transporters of Pseudomonas aeruginosa, file e2f56ed7-ca01-3eaf-e053-3a05fe0a5d97
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615
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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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First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: Comparison of local and gradient-corrected density-functional theory, file e2f56ed3-ad0f-3eaf-e053-3a05fe0a5d97
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571
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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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Molecular dynamics computer simulations of multidrug RND efflux pumps, file e2f56ed3-a257-3eaf-e053-3a05fe0a5d97
|
260
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Molecular mechanism of MBX2319 inhibition of Escherichia coli AcrB multidrug efflux pump and comparison with other inhibitors, file e2f56ed3-c5a5-3eaf-e053-3a05fe0a5d97
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194
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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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Roughening of close-packed singular surfaces, file e2f56ed3-b191-3eaf-e053-3a05fe0a5d97
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156
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Interaction of antibacterial compounds with RND efflux pumps in Pseudomonas aeruginosa, file e2f56ed5-fc8d-3eaf-e053-3a05fe0a5d97
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148
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Functional rotation of the transporter AcrB: Insights into drug extrusion from simulations, file e2f56ed3-9eda-3eaf-e053-3a05fe0a5d97
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145
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Relevance of Ebola virus VP35 homo-dimerization on the type I interferon cascade inhibition, file e2f56ed8-9801-3eaf-e053-3a05fe0a5d97
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122
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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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Tripartite efflux pumps of the RND superfamily: what did we learn from computational studies?, file 3a09dd90-6296-4e1b-beed-e2a0fd0b6fb3
|
107
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Structural and functional characterization of a new double variant haemoglobin (HbG-Philadelphia/Duarte α268Asn→Lys β262Ala→Pro), file e2f56ed3-9725-3eaf-e053-3a05fe0a5d97
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107
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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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96
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Cryo-EM structure and molecular dynamics analysis of the fluoroquinolone resistant mutant of the AcrB transporter from salmonella, file e2f56ed9-83e6-3eaf-e053-3a05fe0a5d97
|
95
|
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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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Folding and self-assembly of the TatA translocation pore based on a charge zipper mechanism, file e2f56ed4-d239-3eaf-e053-3a05fe0a5d97
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78
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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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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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Modelling eNvironment for Isoforms (MoNvIso): A general platform to predict structural determinants of protein isoforms in genetic diseases, file ce8be853-2faa-4fb7-973d-94a2d40e6b0f
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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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14
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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
|
8
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Structure-Activity Relationship Study of Hydroxycoumarins and Mushroom Tyrosinase, file e2f56ed4-015d-3eaf-e053-3a05fe0a5d97
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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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Analysis of fast channel blockage: revealing substrate binding in the microsecond range, file e2f56ed3-8a19-3eaf-e053-3a05fe0a5d97
|
6
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Computer simulations of the activity of RND efflux pumps, file e2f56ed7-ca3a-3eaf-e053-3a05fe0a5d97
|
5
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Interaction of Radiopharmaceuticals with Somatostatin Receptor 2 Revealed by Molecular Dynamics Simulations, file aade7bb0-014c-4095-a866-7558fd574114
|
4
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Point Mutation I261M Affects the Dynamics of BVDV and its Interaction with Benzimidazole Antiviral 227G, file e2f56ed3-9212-3eaf-e053-3a05fe0a5d97
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4
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A kinetic Monte Carlo approach to investigate antibiotic translocation through bacterial porins, file e2f56ed3-998b-3eaf-e053-3a05fe0a5d97
|
4
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Different molecular mechanisms of inhibition of bovine viral diarrhea virus and hepatitis C virus RNA-dependent RNA polymerases by a novel benzimidazole, file e2f56ed3-bd84-3eaf-e053-3a05fe0a5d97
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4
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A novel dendrimeric peptide with antimicrobial properties: structure-function analysis of SB056, file e2f56ed3-c998-3eaf-e053-3a05fe0a5d97
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4
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A novel dendrimeric peptide with antimicrobial properties: structure-function analysis of SB056, file e2f56ed3-c99b-3eaf-e053-3a05fe0a5d97
|
4
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Computational modelling of efflux pumps and their inhibitors, file e2f56ed6-7f12-3eaf-e053-3a05fe0a5d97
|
4
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Insights into the homo-oligomerization properties of N-terminal coiled-coil domain of Ebola virus VP35 protein, file e2f56ed7-291e-3eaf-e053-3a05fe0a5d97
|
4
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Molecular basis for the different interactions of congeneric substrates with the polyspecific transporter AcrB, file e2f56ed8-67eb-3eaf-e053-3a05fe0a5d97
|
4
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Functional Rotation of the Transporter AcrB: Insights into Drug Extrusion from Simulations, file e2f56ed3-97f5-3eaf-e053-3a05fe0a5d97
|
3
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Evidences of Xenon-Induced Structural Changes in the Active Site of
Cyano-MetMyoglobins: A 1H NMR Study, file e2f56ed3-a107-3eaf-e053-3a05fe0a5d97
|
3
|
|
null, file e2f56ed3-c3ac-3eaf-e053-3a05fe0a5d97
|
3
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Molecular basis for inhibition of AcrB multidrug efflux pump by novel and powerful pyranopyridine derivatives, file e2f56ed5-3109-3eaf-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
|
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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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AcrB drug-binding pocket substitution confers clinically relevant resistance and altered substrate specificity, file e2f56ed3-903d-3eaf-e053-3a05fe0a5d97
|
2
|
|
null, file e2f56ed3-95e8-3eaf-e053-3a05fe0a5d97
|
2
|
|
Heme proteins: the role of solvent on the dynamics of gates and portals, file e2f56ed3-9d56-3eaf-e053-3a05fe0a5d97
|
2
|
|
Towards screening for antibiotics with enhanced permeation properties through bacterial porins, file e2f56ed3-9e15-3eaf-e053-3a05fe0a5d97
|
2
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|
null, file e2f56ed3-a9db-3eaf-e053-3a05fe0a5d97
|
2
|
|
null, file e2f56ed3-aca9-3eaf-e053-3a05fe0a5d97
|
2
|
|
null, file e2f56ed3-acee-3eaf-e053-3a05fe0a5d97
|
2
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null, file e2f56ed3-b683-3eaf-e053-3a05fe0a5d97
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2
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Recognition of imipenem and meropenem by the RND-transporter MexB studied by computer simulations, file e2f56ed3-b843-3eaf-e053-3a05fe0a5d97
|
2
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Molecular motions in drug design: the coming age of the metadynamics method, file e2f56ed3-b8e3-3eaf-e053-3a05fe0a5d97
|
2
|
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Effects of the F610A mutation on substrate extrusion in the AcrB transporter: explanation and rationale by molecular dynamics simulations, file e2f56ed3-b91c-3eaf-e053-3a05fe0a5d97
|
2
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Molecular Mechanism of Viral Resistance to a Potent Non-nucleoside Inhibitor Unveiled by Molecular Simulations, file e2f56ed3-c6ed-3eaf-e053-3a05fe0a5d97
|
2
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Drug design: Insights from atomistic simulations, file e2f56ed5-26f4-3eaf-e053-3a05fe0a5d97
|
2
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Role of water during the extrusion of substrates by the efflux transporter AcrB, file e2f56ed5-e817-3eaf-e053-3a05fe0a5d97
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2
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RND efflux pumps: structural information translated into function and inhibition mechanisms, file e2f56ed5-f10b-3eaf-e053-3a05fe0a5d97
|
2
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Molecular Modeling of Multidrug Properties of Resistance Nodulation Division (RND) Transporters, file e2f56ed7-60c0-3eaf-e053-3a05fe0a5d97
|
2
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Mechanistic Duality of Bacterial Efflux Substrates and Inhibitors: Example of Simple Substituted Cinnamoyl and Naphthyl Amides, file 6a51ae1d-742f-45c3-9906-96a9e3fb30b6
|
1
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Energetics and diffusivity of atomic boron in silicon by density-functional based tight-binding simulations, file e2f56ed3-7a42-3eaf-e053-3a05fe0a5d97
|
1
|
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Modeling Assembly of the Tata Pore Forming Complex using an Implicit Membrane Model, file e2f56ed3-8e11-3eaf-e053-3a05fe0a5d97
|
1
|
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Structural determinants of antibiotic and β-lactamase diffusion through bacterial porins, file e2f56ed3-97fa-3eaf-e053-3a05fe0a5d97
|
1
|
|
The Biophysics Of Antibiotics Translocation Through OmpF Revealed By Computer Simulations, file e2f56ed3-97fe-3eaf-e053-3a05fe0a5d97
|
1
|
|
Computational study of correlated domain motions in the AcrB efflux transporter, file e2f56ed3-aa69-3eaf-e053-3a05fe0a5d97
|
1
|
|
null, file e2f56ed3-beb0-3eaf-e053-3a05fe0a5d97
|
1
|
|
Structural and dynamical properties of the porins OmpF and OmpC: insights from molecular simulations, file e2f56ed3-d2cf-3eaf-e053-3a05fe0a5d97
|
1
|
|
Multidrug efflux pumps and their inhibitors characterized by computational modeling, file e2f56ed5-cba9-3eaf-e053-3a05fe0a5d97
|
1
|
|
Identification and characterization of carbapenem binding sites within the RND-transporter AcrB, file e2f56ed8-00f1-3eaf-e053-3a05fe0a5d97
|
1
|
| Totale |
6.016 |