Bridging Molecular Docking to Membrane Molecular Dynamics To Investigate GPCR–Ligand Recognition: The Human A2A Adenosine Receptor as a Key Study (English)
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In:
Journal of chemical information and modeling
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54
, 1
; 169-183
;
2014
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ISSN:
- Article (Journal) / Print
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Title:Bridging Molecular Docking to Membrane Molecular Dynamics To Investigate GPCR–Ligand Recognition: The Human A2A Adenosine Receptor as a Key Study
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Contributors:
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Published in:Journal of chemical information and modeling ; 54, 1 ; 169-183
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Publisher:
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Place of publication:Washington, DC
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Publication date:2014
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ISSN:
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ZDBID:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
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Table of contents – Volume 54, Issue 1
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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Data Set Modelability by QSARGolbraikh, Alexander / Muratov, Eugene / Fourches, Denis / Tropsha, Alexander et al. | 2014
- 5
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SCISSORS: Practical ConsiderationsKearnes, Steven M. / Haque, Imran S. / Pande, Vijay S. et al. | 2014
- 16
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Modeling Complex Metabolic Reactions, Ecological Systems, and Financial and Legal Networks with MIANN Models Based on Markov-Wiener Node DescriptorsDuardo-Sánchez, Aliuska / Munteanu, Cristian R. / Riera-Fernández, Pablo / López-Díaz, Antonio / Pazos, Alejandro / González-Díaz, Humberto et al. | 2014
- 30
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Prediction of New Bioactive Molecules using a Bayesian Belief NetworkAbdo, Ammar / Leclère, Valérie / Jacques, Philippe / Salim, Naomie / Pupin, Maude et al. | 2014
- 37
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Sharing Chemical Relationships Does Not Reveal StructuresMatlock, Matthew / Swamidass, S. Joshua et al. | 2014
- 49
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De Novo Design of Drug-Like Molecules by a Fragment-Based Molecular Evolutionary ApproachKawai, Kentaro / Nagata, Naoya / Takahashi, Yoshimasa et al. | 2014
- 57
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“Social” Network of Isomers Based on Bond Count Distance: AlgorithmsKouri, Tina M. / Awale, Mahendra / Slyby, James K. / Reymond, Jean-Louis / Mehta, Dinesh P. et al. | 2014
- 69
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Halogen Bond: Its Role beyond Drug–Target Binding Affinity for Drug Discovery and DevelopmentXu, Zhijian / Yang, Zhuo / Liu, Yingtao / Lu, Yunxiang / Chen, Kaixian / Zhu, Weiliang et al. | 2014
- 79
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Increasing the Coverage of Medicinal Chemistry-Relevant Space in Commercial Fragments ScreeningMok, N. Yi / Brenk, Ruth / Brown, Nathan et al. | 2014
- 86
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Comparison of Resonance Assisted and Charge Assisted Effects in Strengthening of Hydrogen Bonds in DipyrrinsPanek, Jarosław J. / Jezierska-Mazzarello, Aneta / Lipkowski, Paweł / Martyniak, Agata / Filarowski, Aleksander et al. | 2014
- 96
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Docking Studies on DNA IntercalatorsGilad, Yocheved / Senderowitz, Hanoch et al. | 2014
- 108
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Accuracy Assessment and Automation of Free Energy Calculations for Drug DesignChrist, Clara D. / Fox, Thomas et al. | 2014
- 121
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Structure and Properties of the Nonface-Spiral Fullerenes T‑C380, D 3‑C384, D 3‑C440, and D3‑C672 and Their Halma and Leapfrog TransformsWirz, Lukas N. / Tonner, Ralf / Avery, James / Schwerdtfeger, Peter et al. | 2014
- 131
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MOSAIC: A Data Model and File Formats for Molecular SimulationsHinsen, Konrad et al. | 2014
- 138
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Virtual Screening of PRK1 Inhibitors: Ensemble Docking, Rescoring Using Binding Free Energy Calculation and QSAR Model DevelopmentSlynko, Inna / Scharfe, Michael / Rumpf, Tobias / Eib, Julia / Metzger, Eric / Schüle, Roland / Jung, Manfred / Sippl, Wolfgang et al. | 2014
- 151
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Entropic and Enthalpic Contributions to Stereospecific Ligand Binding from Enhanced Sampling MethodsLai, Balder / Nagy, Gabor / Garate, Jose Antonio / Oostenbrink, Chris et al. | 2014
- 159
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Modules Identification in Protein Structures: The Topological and Geometrical SolutionsTasdighian, Setareh / Di Paola, Luisa / De Ruvo, Micol / Paci, Paola / Santoni, Daniele / Palumbo, Pasquale / Mei, Giampiero / Di Venere, Almerinda / Giuliani, Alessandro et al. | 2014
- 169
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Bridging Molecular Docking to Membrane Molecular Dynamics To Investigate GPCR–Ligand Recognition: The Human A2A Adenosine Receptor as a Key StudySabbadin, Davide / Ciancetta, Antonella / Moro, Stefano et al. | 2014
- 184
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Predicting GPCR Promiscuity Using Binding Site FeaturesLevit, Anat / Beuming, Thijs / Krilov, Goran / Sherman, Woody / Niv, Masha Y. et al. | 2014
- 195
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Exploiting Conformational Dynamics in Drug Discovery: Design of C‑Terminal Inhibitors of Hsp90 with Improved ActivitiesMoroni, Elisabetta / Zhao, Huiping / Blagg, Brian S. J. / Colombo, Giorgio et al. | 2014
- 209
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On the Application of Good-Turing Statistics to Quantify Convergence of Biomolecular SimulationsKoukos, Panagiotis I. / Glykos, Nicholas M. et al. | 2014
- 218
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Ligand and Structure-Based Classification Models for Prediction of P‑Glycoprotein InhibitorsKlepsch, Freya / Vasanthanathan, Poongavanam / Ecker, Gerhard F. et al. | 2014
- 230
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How Diverse Are Diversity Assessment Methods? A Comparative Analysis and Benchmarking of Molecular Descriptor SpaceKoutsoukas, Alexios / Paricharak, Shardul / Galloway, Warren R. J. D. / Spring, David R. / IJzerman, Adriaan P. / Glen, Robert C. / Marcus, David / Bender, Andreas et al. | 2014
- 243
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Homology Modeling of Human Muscarinic Acetylcholine ReceptorsThomas, Trayder / McLean, Kimberley C. / McRobb, Fiona M. / Manallack, David T. / Chalmers, David K. / Yuriev, Elizabeth et al. | 2014
- 254
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Docking Ligands into Flexible and Solvated Macromolecules. 6. Development and Application to the Docking of HDACs and other Zinc Metalloenzymes InhibitorsPottel, Joshua / Therrien, Eric / Gleason, James L. / Moitessier, Nicolas et al. | 2014
- 266
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Dihedral-Based Segment Identification and Classification of Biopolymers I: ProteinsNagy, Gabor / Oostenbrink, Chris et al. | 2014
- 278
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Dihedral-Based Segment Identification and Classification of Biopolymers II: PolynucleotidesNagy, Gabor / Oostenbrink, Chris et al. | 2014
- 289
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Functional Motions Modulating VanA Ligand Binding Unraveled by Self-Organizing MapsBouvier, Guillaume / Duclert-Savatier, Nathalie / Desdouits, Nathan / Meziane-Cherif, Djalal / Blondel, Arnaud / Courvalin, Patrice / Nilges, Michael / Malliavin, Thérèse E. et al. | 2014
- 302
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Design of a Rotamer Library for Coarse-Grained Models in Protein-Folding SimulationsLarriva, María / Rey, Antonio et al. | 2014
- 314
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ALFA: Automatic Ligand Flexibility AssignmentKlett, Javier / Cortés-Cabrera, Álvaro / Gil-Redondo, Rubén / Gago, Federico / Morreale, Antonio et al. | 2014
- 324
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Toward Fully Automated High Performance Computing Drug Discovery: A Massively Parallel Virtual Screening Pipeline for Docking and Molecular Mechanics/Generalized Born Surface Area Rescoring to Improve EnrichmentZhang, Xiaohua / Wong, Sergio E. / Lightstone, Felice C. et al. | 2014
- 338
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SABRE: Ligand/Structure-Based Virtual Screening Approach Using Consensus Molecular-Shape Pattern RecognitionWei, Ning-Ning / Hamza, Adel et al. | 2014
- 347
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DiSCuS: An Open Platform for (Not Only) Virtual Screening Results ManagementWójcikowski, Maciej / Zielenkiewicz, Piotr / Siedlecki, Paweł et al. | 2014