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Alchemical Free Energy Calculations and Isothermal Titration Calorimetry Measurements of Aminoadamantanes Bound to the Closed State of Influenza A/M2TM.
Ioannidis H, Drakopoulos A, Tzitzoglaki C, Homeyer N, Kolarov F, Gkeka P, Freudenberger K, Liolios C, Gauglitz G, Cournia Z, Gohlke H, Kolocouris A. Ioannidis H, et al. Among authors: kolocouris a. J Chem Inf Model. 2016 May 23;56(5):862-76. doi: 10.1021/acs.jcim.6b00079. Epub 2016 May 9. J Chem Inf Model. 2016. PMID: 27105206
Discovery of Novel Adenosine Receptor Antagonists through a Combined Structure- and Ligand-Based Approach Followed by Molecular Dynamics Investigation of Ligand Binding Mode.
Lagarias P, Vrontaki E, Lambrinidis G, Stamatis D, Convertino M, Ortore G, Mavromoustakos T, Klotz KN, Kolocouris A. Lagarias P, et al. Among authors: kolocouris a. J Chem Inf Model. 2018 Apr 23;58(4):794-815. doi: 10.1021/acs.jcim.7b00455. Epub 2018 Mar 19. J Chem Inf Model. 2018. PMID: 29485875
Correction to Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist using Molecular Dynamic Simulations, MM-PBSA and MM-GBSA Free Energy Calculations, and Mutagenesis.
Lagarias P, Barkan K, Tzortzini E, Stampelou M, Vrontaki E, Ladds G, Kolocouris A. Lagarias P, et al. Among authors: kolocouris a. J Chem Inf Model. 2020 Apr 27;60(4):2405-2406. doi: 10.1021/acs.jcim.0c00240. Epub 2020 Mar 25. J Chem Inf Model. 2020. PMID: 32208618 No abstract available.
Structure and inhibition of the SARS-CoV-2 main protease reveals strategy for developing dual inhibitors against Mpro and cathepsin L.
Sacco MD, Ma C, Lagarias P, Gao A, Townsend JA, Meng X, Dube P, Zhang X, Hu Y, Kitamura N, Hurst B, Tarbet B, Marty MT, Kolocouris A, Xiang Y, Chen Y, Wang J. Sacco MD, et al. Among authors: kolocouris a. bioRxiv [Preprint]. 2020 Jul 27:2020.07.27.223727. doi: 10.1101/2020.07.27.223727. bioRxiv. 2020. Update in: Sci Adv. 2020 Dec 9;6(50):eabe0751. doi: 10.1126/sciadv.abe0751 PMID: 32766590 Free PMC article. Updated. Preprint.
88 results