| 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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928
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Molecular Determinants of the Promiscuity of MexB and MexY Multidrug Transporters of Pseudomonas aeruginosa, file e2f56ed7-ca01-3eaf-e053-3a05fe0a5d97
|
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
|
|
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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Editorial: Bad bugs in the XXIst century: Resistance mediated by multi-drug efflux pumps in Gram-negative bacteria, file e2f56ed5-b43b-3eaf-e053-3a05fe0a5d97
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301
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|
HIV-1 protease dimerization dynamics reveals a transient druggable binding pocket at the interface, file e2f56ed5-ecca-3eaf-e053-3a05fe0a5d97
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286
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Molecular dynamics computer simulations of multidrug RND efflux pumps, file e2f56ed3-a257-3eaf-e053-3a05fe0a5d97
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260
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The Phe-Phe motif for peptide self-assembly in nanomedicine, file e2f56ed5-efc1-3eaf-e053-3a05fe0a5d97
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245
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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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192
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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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184
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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
|
149
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|
Functional rotation of the transporter AcrB: Insights into drug extrusion from simulations, file e2f56ed3-9eda-3eaf-e053-3a05fe0a5d97
|
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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118
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Nanoscale Assembly of Functional Peptides with Divergent Programming Elements, file e2f56ed9-cdad-3eaf-e053-3a05fe0a5d97
|
109
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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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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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89
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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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Heterochirality and Halogenation Control Phe-Phe Hierarchical Assembly, file e2f56ed9-cfe9-3eaf-e053-3a05fe0a5d97
|
59
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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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27
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Design of a hydrophobic tripeptide that self-assembles into amphiphilic superstructures forming a hydrogel biomaterial, file e2f56eda-d51b-3eaf-e053-3a05fe0a5d97
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27
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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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AB-DB: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials, file e2f56eda-af1c-3eaf-e053-3a05fe0a5d97
|
14
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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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Native or Non-Native Protein-Protein Docking Models? Molecular Dynamics to the Rescue, file e2f56eda-7ed4-3eaf-e053-3a05fe0a5d97
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11
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Molecular Insights Into Binding and Activation of the Human KCNQ2 Channel by Retigabine, file e2f56eda-5acd-3eaf-e053-3a05fe0a5d97
|
9
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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
|
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
|
|
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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Peptide Stereochemistry Effects from pKa-Shift to Gold Nanoparticle Templating in a Supramolecular Hydrogel, file b1068bb0-dc37-47af-bd42-db6431b715a4
|
6
|
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Computer simulations of the activity of RND efflux pumps, file e2f56ed7-ca3a-3eaf-e053-3a05fe0a5d97
|
5
|
|
Functionally distinct mutations within AcrB underpin antibiotic resistance in different lifestyles, file 3a96a7fb-88a8-4d89-9ad9-78732fa32330
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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
|
4
|
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A novel dendrimeric peptide with antimicrobial properties: structure-function analysis of SB056, file e2f56ed3-c998-3eaf-e053-3a05fe0a5d97
|
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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Design of a hydrophobic tripeptide that self-assembles into amphiphilic superstructures forming a hydrogel biomaterial, file e2f56ed5-b936-3eaf-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
|
|
Functional Rotation of the Transporter AcrB: Insights into Drug Extrusion from Simulations, file e2f56ed3-97f5-3eaf-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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Effect of site-directed mutations in multidrug efflux pump AcrB examined by quantitative efflux assays, file e2f56ed5-b443-3eaf-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
|
|
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
|
|
null, file e2f56ed3-8b32-3eaf-e053-3a05fe0a5d97
|
2
|
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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-a0a5-3eaf-e053-3a05fe0a5d97
|
2
|
|
Molecular recognition of DNA by ligands: Roughness and complexity of the free energy profile, file e2f56ed3-a119-3eaf-e053-3a05fe0a5d97
|
2
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Detecting DNA mismatches with metallo-insertors: A molecular simulation study, file e2f56ed3-a1b2-3eaf-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
|
|
null, file e2f56ed3-b683-3eaf-e053-3a05fe0a5d97
|
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
|
|
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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Aminoacyl β-naphthylamides as substrates and modulators of AcrB multidrug efflux pump, file e2f56ed5-b8c8-3eaf-e053-3a05fe0a5d97
|
2
|
|
Role of water during the extrusion of substrates by the efflux transporter AcrB, file e2f56ed5-e817-3eaf-e053-3a05fe0a5d97
|
2
|
|
Ru[(bpy)(2)(dppz)](2+) and Rh[(bpy)(2)(chrysi)](3+) targeting double strand DNA: the shape of the intercalating ligand tunes the free energy landscape of deintercalation, file e2f56ed5-eb6f-3eaf-e053-3a05fe0a5d97
|
2
|
|
RND efflux pumps: structural information translated into function and inhibition mechanisms, file e2f56ed5-f10b-3eaf-e053-3a05fe0a5d97
|
2
|
|
Molecular Modeling of Multidrug Properties of Resistance Nodulation Division (RND) Transporters, file e2f56ed7-60c0-3eaf-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
|
|
null, file e2f56ed3-8cf2-3eaf-e053-3a05fe0a5d97
|
1
|
|
Modeling Assembly of the Tata Pore Forming Complex using an Implicit Membrane Model, file e2f56ed3-8e11-3eaf-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
|
|
Multidrug efflux pumps and their inhibitors characterized by computational modeling, file e2f56ed5-cba9-3eaf-e053-3a05fe0a5d97
|
1
|
|
Atomistic-level portrayal of drug-DNA interplay: A history of courtships and meetings revealed by molecular simulations, file e2f56ed5-eaca-3eaf-e053-3a05fe0a5d97
|
1
|
|
Higher and lower supramolecular orders for the design of self-assembled heterochiral tripeptide hydrogel biomaterials, file e2f56ed5-f01f-3eaf-e053-3a05fe0a5d97
|
1
|
|
Multidrug binding properties of the AcrB efflux pump characterized by molecular dynamics simulations, file e2f56ed5-f3fa-3eaf-e053-3a05fe0a5d97
|
1
|
|
Some ligands enhance the efflux of other ligands by the escherichia coli multidrug pump AcrB, file e2f56ed5-f594-3eaf-e053-3a05fe0a5d97
|
1
|
|
Identification and characterization of carbapenem binding sites within the RND-transporter AcrB, file e2f56ed8-00f1-3eaf-e053-3a05fe0a5d97
|
1
|
|
Self-Assembling l-d-l -Tripeptides Dance the Twist, file e2f56ed9-4d9a-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
|
|
Chirality Effects on Peptide Self-Assembly Unraveled from Molecules to Materials, file e2f56ed9-f6c0-3eaf-e053-3a05fe0a5d97
|
1
|
|
Single-atom substitution enables supramolecular diversity from dipeptide building blocks, file e2f56eda-525e-3eaf-e053-3a05fe0a5d97
|
1
|
| Totale |
7.099 |