Keränen H - Search Results

1

Acylguanidine Beta Secretase 1 Inhibitors: A Combined Experimental and Free Energy Perturbation Study.

Keränen H, Pérez-Benito L, Ciordia M, Delgado F, Steinbrecher TB, Oehlrich D, van Vlijmen HW, Trabanco AA, Tresadern G. Keränen H, et al. J Chem Theory Comput. 2017 Mar 14;13(3):1439-1453. doi: 10.1021/acs.jctc.6b01141. Epub 2017 Feb 3. J Chem Theory Comput. 2017. PMID: 28103438

2

Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation.

Pérez-Benito L, Keränen H, van Vlijmen H, Tresadern G. Pérez-Benito L, et al. Among authors: keranen h. Sci Rep. 2018 Mar 20;8(1):4883. doi: 10.1038/s41598-018-23039-5. Sci Rep. 2018. PMID: 29559702 Free PMC article.

3

X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A_2A Adenosine Receptor Antagonists.

Jespers W, Verdon G, Azuaje J, Majellaro M, Keränen H, García-Mera X, Congreve M, Deflorian F, de Graaf C, Zhukov A, Doré AS, Mason JS, Åqvist J, Cooke RM, Sotelo E, Gutiérrez-de-Terán H. Jespers W, et al. Among authors: keranen h. Angew Chem Int Ed Engl. 2020 Sep 14;59(38):16536-16543. doi: 10.1002/anie.202003788. Epub 2020 Jul 22. Angew Chem Int Ed Engl. 2020. PMID: 32542862 Free PMC article.

4

Structural and energetic effects of A2A adenosine receptor mutations on agonist and antagonist binding.

Keränen H, Gutiérrez-de-Terán H, Åqvist J. Keränen H, et al. PLoS One. 2014 Oct 6;9(10):e108492. doi: 10.1371/journal.pone.0108492. eCollection 2014. PLoS One. 2014. PMID: 25285959 Free PMC article.

5

Free energy calculations of A(2A) adenosine receptor mutation effects on agonist binding.

Keränen H, Åqvist J, Gutiérrez-de-Terán H. Keränen H, et al. Chem Commun (Camb). 2015 Feb 28;51(17):3522-5. doi: 10.1039/c4cc09517k. Chem Commun (Camb). 2015. PMID: 25633558

6

Computer-aided design of GPCR ligands.

Gutiérrez-de-Terán H, Keränen H, Azuaje J, Rodríguez D, Åqvist J, Sotelo E. Gutiérrez-de-Terán H, et al. Among authors: keranen h. Methods Mol Biol. 2015;1272:271-91. doi: 10.1007/978-1-4939-2336-6_19. Methods Mol Biol. 2015. PMID: 25563191

7

Computer simulations of structure-activity relationships for HERG channel blockers.

Boukharta L, Keränen H, Stary-Weinzinger A, Wallin G, de Groot BL, Aqvist J. Boukharta L, et al. Among authors: keranen h. Biochemistry. 2011 Jul 12;50(27):6146-56. doi: 10.1021/bi200173n. Epub 2011 Jun 16. Biochemistry. 2011. PMID: 21657256

8

High-resolution structure of a BRICHOS domain and its implications for anti-amyloid chaperone activity on lung surfactant protein C.

Willander H, Askarieh G, Landreh M, Westermark P, Nordling K, Keränen H, Hermansson E, Hamvas A, Nogee LM, Bergman T, Saenz A, Casals C, Åqvistg J, Jörnvall H, Berglund H, Presto J, Knight SD, Johansson J. Willander H, et al. Among authors: keranen h. Proc Natl Acad Sci U S A. 2012 Feb 14;109(7):2325-9. doi: 10.1073/pnas.1114740109. Epub 2012 Feb 2. Proc Natl Acad Sci U S A. 2012. PMID: 22308375 Free PMC article.

9

Computational identification of uncharacterized cruzain binding sites.

Durrant JD, Keränen H, Wilson BA, McCammon JA. Durrant JD, et al. Among authors: keranen h. PLoS Negl Trop Dis. 2010 May 11;4(5):e676. doi: 10.1371/journal.pntd.0000676. PLoS Negl Trop Dis. 2010. PMID: 20485483 Free PMC article.

10

Novel cruzain inhibitors for the treatment of Chagas' disease.

Rogers KE, Keränen H, Durrant JD, Ratnam J, Doak A, Arkin MR, McCammon JA. Rogers KE, et al. Among authors: keranen h. Chem Biol Drug Des. 2012 Sep;80(3):398-405. doi: 10.1111/j.1747-0285.2012.01416.x. Epub 2012 Jun 27. Chem Biol Drug Des. 2012. PMID: 22613098 Free PMC article.

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