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Juan C. Mobarec, Ph.D. - Publications

Affiliations: 
 
Area:
Drug Discovery in Pharma, Computational Chemistry and Biologics, Structure-Based Drug Design, Molecular Modeling, Machine Learning, Artificial Intelligence, Data Analysis, Protein Engineering, Molecular Dynamics Simulations
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36 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Reeder BJ, Deganutti G, Ukeri J, Atanasio S, Svistunenko DA, Ronchetti C, Mobarec JC, Welbourn E, Asaju J, Vos MH, Wilson MT, Reynolds CA. The circularly permuted globin domain of androglobin exhibits atypical heme stabilization and nitric oxide interaction. Chemical Science. 15: 6738-6751. PMID 38725499 DOI: 10.1039/d4sc00953c  0.541
2024 Sampson JM, Cannon DA, Duan J, Epstein JCK, Sergeeva AP, Katsamba PS, Mannepalli SM, Bahna FA, Adihou H, Gueret SM, Gopalakrishnan R, Geschwinder S, Rees DG, Sigurdardottir A, Wilkinson T, ... ... Mobarec JC, et al. Robust prediction of relative binding energies for protein-protein complex mutations using free energy perturbation calculations Journal of Molecular Biology. PMID 38712280 DOI: https://doi.org/10.1016/j.jmb.2024.168640  0.309
2024 Reeder B, Deganutti G, Ukeri J, Atanasio S, Svistunenko D, Ronchetti C, Mobarec JC, Welbourn EM, Vos M, Asaju JO, Wison M, Reynolds CA. The circularly permuted globin domain of Androglobin exhibits atypical heme stabilization and nitric oxide interaction Chemical Science. DOI: https://pubs.rsc.org/en/Content/ArticleLanding/2024/SC/D4SC00953C  0.243
2024 Dudas B, Athanasiou C, Mobarec JC, Rosta E. Quantifying Cooperativity Through Binding Free Energies in Molecular Glue Degraders Chemrxiv. DOI: https://doi.org/10.26434/chemrxiv-2024-920w5  0.3
2024 Chatterjee A, Ravandi B, Philip NH, Abdelmessih M, Mowrey WR, Ricchiuto P, Liang Y, Ding W, Mobarec JC, Eliassi-Rad T. Topology-Driven Negative Sampling Enhances Generalizability in Protein-Protein Interaction Prediction Biorxiv. DOI: https://doi.org/10.1101/2024.04.27.591478  0.303
2024 Mobarec JC, and coworkers. Artificial Intelligence and Small Molecule Drug Discovery Submitted.  0.222
2023 Zorn K, Back CR, Barringer R, Chadimová V, Manzo-Ruiz M, Mbatha SZ, Mobarec JC, Williams SE, van der Kamp MW, Race PR, Willis CL, Hayes MA. Interrogation of an Enzyme Library Reveals the Catalytic Plasticity of Naturally Evolved [4+2] Cyclases. Chembiochem : a European Journal of Chemical Biology. e202300382. PMID 37305956 DOI: 10.1002/cbic.202300382  0.277
2022 Pipitò L, Reynolds CA, Mobarec JC, Vickery O, Deganutti G. A Pathway Model to Understand the Evolution of Spike Protein Binding to ACE2 in SARS-CoV-2 Variants. Biomolecules. 12. PMID 36358957 DOI: 10.3390/biom12111607  0.657
2020 Dong M, Harikumar KG, Raval SR, Milburn JE, Clark C, Alcala-Torano R, Mobarec JC, Reynolds CA, Ghirlanda G, Christopoulos A, Wootten D, Sexton PM, Miller LJ. Rational development of a high-affinity secretin receptor antagonist. Biochemical Pharmacology. 113929. PMID 32217097 DOI: 10.1016/J.Bcp.2020.113929  0.717
2020 Mobarec JC, Caine B, Mok Y, Tame C, Brown N. Evolutionary Chemistry for the Design of Desired Pharmacological Profiles. Rsc 3rd Ai in Chemistry. DOI: https://drive.google.com/file/d/1MlpQjC9R_yR3yVYrAVYFaZ3uOyQEpPHe/view  0.214
2019 O'Brien A, Andrews SP, Baig AH, Bortolato A, Brown AJH, Brown GA, Brown SH, Christopher JA, Congreve M, Cooke RM, De Graaf C, Errey JC, Fieldhouse C, Jazayeri A, Marshall FH, ... ... Mobarec JC, et al. Identification of a novel allosteric GLP-1R antagonist HTL26119 using structure- based drug design. Bioorg Med Chem Lett.. 29: 126611. PMID 31447084 DOI: 10.1016/j.bmcl.2019.08.015  0.433
2017 Woolley MJ, Reynolds CA, Simms J, Walker CS, Mobarec JC, Garelja ML, Conner AC, Poyner DR, Hay DL. Receptor activity-modifying protein dependent and independent activation mechanisms in the coupling of calcitonin gene-related peptide and adrenomedullin receptors to Gs Biochemical Pharmacology. 17: 30482-3. PMID 28705698 DOI: 10.1016/j.bcp.2017.07.005  0.48
2017 Woolley MJ, Reynolds CA, Simms J, Walker CS, Mobarec JC, Garelja ML, Conner AC, Poyner DR, Hay DL. Receptor activity-modifying protein dependent and independent activation mechanisms in the coupling of calcitonin gene-related peptide and adrenomedullin receptors to Gs. Biochemical Pharmacology. PMID 28705698 DOI: 10.1016/J.Bcp.2017.07.005  0.718
2017 Woolley MJ, Simms J, Mobarec JC, Reynolds CA, Poyner DR, Conner AC. Understanding the molecular functions of the second extracellular loop (ECL2) of the calcitonin gene-related peptide (CGRP) receptor using a comprehensive mutagenesis approach. Molecular and Cellular Endocrinology. PMID 28572046 DOI: 10.1016/J.Mce.2017.05.034  0.708
2017 Koole C, Reynolds CA, Mobarec JC, Hick C, Sexton PM, Sakmar TP. Genetically-Encoded Photocrosslinkers Determine the Biological Binding Site of Exendin-4 in the N-Terminal Domain of the Intact Human Glucagon-Like Peptide-1 Receptor (GLP-1R). The Journal of Biological Chemistry. PMID 28283573 DOI: 10.1074/Jbc.M117.779496  0.706
2017 Weaver RE, Mobarec JC, Wigglesworth MJ, Reynolds CA, Donnelly D. High affinity binding of the peptide agonist TIP-39 to the parathyroid hormone 2 (PTH2) receptor requires the hydroxyl group of Tyr-318 on transmembrane helix 5 Biochemical Pharmacology. 127: 71-81. PMID 28012961 DOI: 10.1016/j.bcp.2016.12.013  0.429
2016 Weston C, Winfield I, Harris M, Hodgson R, Shah A, Dowell SJ, Mobarec JC, Woodcock DA, Reynolds CA, Poyner DR, Watkins HA, Ladds G. Receptor activity-modifying protein-directed G protein signaling specificity for the calcitonin gene-related peptide family of receptors. The Journal of Biological Chemistry. 291: 25763. PMID 27913664 DOI: 10.1074/Jbc.A116.751362  0.687
2016 Wootten D, Reynolds CA, Smith KJ, Mobarec JC, Furness SG, Miller LJ, Christopoulos A, Sexton PM. Key interactions by conserved polar amino acids located at the transmembrane helical boundaries in Class B GPCRs modulate activation, effector specificity and biased signalling in the glucagon-like peptide-1 receptor. Biochemical Pharmacology. PMID 27569426 DOI: 10.1016/J.Bcp.2016.08.015  0.69
2016 Weston C, Winfield I, Harris M, Hodgson R, Shah A, Dowell SJ, Mobarec JC, Woodcock DA, Reynolds CA, Poyner DR, Watkins HA, Ladds G. Receptor activity modifying protein-directed G protein signaling specificity for the calcitonin gene-related peptide family of receptors. The Journal of Biological Chemistry. PMID 27566546 DOI: 10.1074/Jbc.M116.751362  0.733
2016 Wootten D, Reynolds CA, Smith KJ, Mobarec JC, Koole C, Savage EE, Pabreja K, Simms J, Sridhar R, Furness SG, Liu M, Thompson PE, Miller LJ, Christopoulos A, Sexton PM. The Extracellular Surface of the GLP-1 Receptor Is a Molecular Trigger for Biased Agonism. Cell. 165: 1632-1643. PMID 27315480 DOI: 10.1016/J.Cell.2016.05.023  0.723
2016 Wolf D, Rippa V, Mobarec JC, Sauer P, Adlung L, Kolb P, Bischofs IB. The quorum-sensing regulator ComA from Bacillus subtilis activates transcription using topologically distinct DNA motifs. Nucleic Acids Research. 44: 2160-72. PMID 26582911 DOI: 10.1093/Nar/Gkv1242  0.618
2015 Wootten DM, Reynolds CA, Koole C, Smith KJ, Mobarec JC, Simms J, Quon T, Coudrat T, Furness SG, Miller LJ, Christopoulos A, Sexton P. A Hydrogen-Bonded Polar Network in the Core of the Glucagon-Like Peptide-1 Receptor is a Fulcrum for Biased Agonism: Lessons from Class B Crystal Structures. Molecular Pharmacology. PMID 26700562 DOI: 10.1124/Mol.115.101246  0.65
2015 Rinne A, Mobarec JC, Mahaut-Smith M, Kolb P, Bünemann M. The mode of agonist binding to a G protein-coupled receptor switches the effect that voltage changes have on signaling. Science Signaling. 8: ra110. PMID 26535008 DOI: 10.1126/Scisignal.Aac7419  0.763
2015 Yin J, Mobarec JC, Kolb P, Rosenbaum DM. Crystal structure of the human OX2 orexin receptor bound to the insomnia drug suvorexant. Nature. 519: 247-50. PMID 25533960 DOI: 10.1038/Nature14035  0.751
2015 Wolf D, Rippa V, Mobarec JC, Sauer P, Adlung L, Kolb P, Bischofs IB. The quorum-sensing regulator ComA from Bacillus subtilis activates transcription using topologically distinct DNA motifs Nucleic Acids Research. 44: 2160-2172. DOI: 10.1093/nar/gkv1242  0.357
2014 Mobarec JC, Wolf D, Bischofs IB, Kolb P. Computational modeling, docking and molecular dynamics of the transcriptional activator ComA bound to a newly-identified functional DNA binding site Journal of Cheminformatics. 6. DOI: 10.1186/1758-2946-6-S1-P30  0.642
2011 Provasi D, Artacho MC, Negri A, Mobarec JC, Filizola M. Ligand-induced modulation of the free-energy landscape of G protein-coupled receptors explored by adaptive biasing techniques. Plos Computational Biology. 7: e1002193. PMID 22022248 DOI: 10.1371/Journal.Pcbi.1002193  0.722
2010 Orell A, Navarro CA, Arancibia R, Mobarec JC, Jerez CA. Life in blue: copper resistance mechanisms of bacteria and archaea used in industrial biomining of minerals. Biotechnology Advances. 28: 839-48. PMID 20627124 DOI: 10.1016/J.Biotechadv.2010.07.003  0.308
2010 Provasi D, Mobarec JC, Artacho MC, Filizola M. Computational Insight into the Ligand-Induced Conformational Specificity of G-Protein Coupled Receptors Biophysical Journal. 98: 290a. DOI: 10.1016/J.Bpj.2009.12.1579  0.706
2010 Mobarec JC, Filizola M. Common Dynamic Behavior of Inactive G-Protein Coupled Receptor Structures for Diffusible Ligands Biophysical Journal. 98: 288a. DOI: 10.1016/J.Bpj.2009.12.1572  0.694
2009 Bortolato A, Mobarec JC, Provasi D, Filizola M. Progress in elucidating the structural and dynamic character of G Protein-Coupled Receptor oligomers for use in drug discovery. Current Pharmaceutical Design. 15: 4017-25. PMID 20028319 DOI: 10.2174/138161209789824768  0.705
2009 Mobarec JC, Sanchez R, Filizola M. Modern homology modeling of G-protein coupled receptors: which structural template to use? Journal of Medicinal Chemistry. 52: 5207-16. PMID 19627087 DOI: 10.1021/Jm9005252  0.736
2009 Mobarec JC, Sanchez R, Filizola M. On Template Selection for Homology Modeling of G-Protein Coupled Receptors Biophysical Journal. 96: 653a. DOI: 10.1016/J.Bpj.2008.12.3447  0.756
2008 Mobarec JC, Filizola M. Advances in the Development and Application of Computational Methodologies for Structural Modeling of G-Protein Coupled Receptors. Expert Opinion On Drug Discovery. 3: 343-355. PMID 19672320 DOI: 10.1517/17460441.3.3.343  0.674
2008 Guo W, Urizar E, Kralikova M, Mobarec JC, Shi L, Filizola M, Javitch JA. Dopamine D2 receptors form higher order oligomers at physiological expression levels. The Embo Journal. 27: 2293-304. PMID 18668123 DOI: 10.1038/Emboj.2008.153  0.734
2005 Acosta M, Beard S, Ponce J, Vera M, Mobarec JC, Jerez CA. Identification of putative sulfurtransferase genes in the extremophilic Acidithiobacillus ferrooxidans ATCC 23270 genome: structural and functional characterization of the proteins. Omics : a Journal of Integrative Biology. 9: 13-29. PMID 15805776 DOI: 10.1089/Omi.2005.9.13  0.301
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