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Jigsaw puzzles at atomic resolution: Computational design of GPCR drugs from fragments

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Publications

Docking Screens for Dual Inhibitors of Disparate Drug Targets for Parkinson’s Disease

Author(s): Mariama Jaiteh, Alexey Zeifman, Marcus Saarinen, Per Svenningsson, Jose Bréa, Maria Isabel Loza, Jens Carlsson
Published in: Journal of Medicinal Chemistry, Issue 61/12, 2018, Page(s) 5269-5278, ISSN 0022-2623
DOI: 10.1021/acs.jmedchem.8b00204

Prediction of Ordered Water Molecules in Protein Binding Sites from Molecular Dynamics Simulations: The Impact of Ligand Binding on Hydration Networks

Author(s): Axel Rudling, Adolfo Orro, Jens Carlsson
Published in: Journal of Chemical Information and Modeling, Issue 58/2, 2018, Page(s) 350-361, ISSN 1549-9596
DOI: 10.1021/acs.jcim.7b00520

Structural Characterization of Agonist Binding to Protease-Activated Receptor 2 through Mutagenesis and Computational Modeling

Author(s): Amanda J. Kennedy, Flavio Ballante, Johan R. Johansson, Graeme Milligan, Linda Sundström, Anneli Nordqvist, Jens Carlsson
Published in: ACS Pharmacology & Translational Science, Issue 1/2, 2018, Page(s) 119-133, ISSN 2575-9108
DOI: 10.1021/acsptsci.8b00019