Functional movements of the GABA type A receptor

Autor: Várnai, Csilla, Irwin, BWJ, Payne, MC, Csányi, Gábor, Chau, P-L

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, 22 (28), pp.16023-16031. ⟨10.1039/d0cp01128b⟩
Physical Chemistry Chemical Physics, 2020, 22 (28), pp.16023-16031. ⟨10.1039/d0cp01128b⟩

International audience; We have performed a parallel tempering crankshaft motion Monte Carlo simulation on a model of the GABA type A receptor with the aim of exploring a wide variety of local conformational space. We develop a novel method to analys

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::deee5a74bbc094aa9ea3929a4f0332c0
https://pubmed.ncbi.nlm.nih.gov/32633279

Efficiently Differentiating Agonists and Competitive Antagonists for Weak Allosteric Protein-Ligand Interactions with Linear Response Theory.

Autor: Davolio AJ; Theory of Condensed Matter Group, Department of Physics, University of Cambridge, Cambridge CB3 0HE, U.K., J Jankowski W; Theory of Condensed Matter Group, Department of Physics, University of Cambridge, Cambridge CB3 0HE, U.K., Várnai C; Centre for Computational Biology, University of Birmingham, Birmingham B15 2TT, U.K.; Institute of Cancer and Genomic Sciences, University of Birmingham, Birmingham B15 2SY, U.K., Irwin BWJ; Theory of Condensed Matter Group, Department of Physics, University of Cambridge, Cambridge CB3 0HE, U.K., Payne MC; Theory of Condensed Matter Group, Department of Physics, University of Cambridge, Cambridge CB3 0HE, U.K., Chau PL; Bioinformatique Structurale, Institut Pasteur, CNRS URA 3528, CB3I CNRS USR 3756, 75724 Paris, France.

Publikováno v: ACS omega [ACS Omega] 2023 Nov 15; Vol. 8 (47), pp. 44537-44544. Date of Electronic Publication: 2023 Nov 15 (Print Publication: 2023).

An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials.

Autor: Tse EG; School of Pharmacy, University College London, London WC1N 1AX, U.K., Aithani L; Exscientia Ltd., The Schrödinger Building, Oxford Science Park, Oxford OX4 4GE, U.K., Anderson M; Drug Discovery Unit, Division of Biological Chemistry and Drug Discovery, School of Life Sciences, University of Dundee, Dundee DD1 5EH, U.K., Cardoso-Silva J; Department of Informatics, Faculty of Natural and Mathematical Sciences, King's College London, London WC2B 4BG, U.K., Cincilla G; Molomics, Barcelona Science Park, Barcelona 08028, Spain., Conduit GJ; Intellegens Ltd., Eagle Labs, Chesterton Road, Cambridge CB4 3AZ, U.K.; Theory of Condensed Matter Group, Cavendish Laboratories, University of Cambridge, Cambridge CB3 0HE, U.K., Galushka M; Auromind Ltd, 126 Eglantine Avenue, Belfast BT9 6EU, U.K., Guan D; School of Medical Sciences, The University of Sydney, Sydney, NSW 2006, Australia., Hallyburton I; Drug Discovery Unit, Division of Biological Chemistry and Drug Discovery, School of Life Sciences, University of Dundee, Dundee DD1 5EH, U.K., Irwin BWJ; Theory of Condensed Matter Group, Cavendish Laboratories, University of Cambridge, Cambridge CB3 0HE, U.K.; Optibrium Ltd. Blenheim House, Denny End Road, Cambridge CB25 9QE, U.K., Kirk K; Research School of Biology, Australian National University, Canberra, ACT 2601, Australia., Lehane AM; Research School of Biology, Australian National University, Canberra, ACT 2601, Australia., Lindblom JCR; Research School of Biology, Australian National University, Canberra, ACT 2601, Australia., Lui R; School of Medical Sciences, The University of Sydney, Sydney, NSW 2006, Australia., Matthews S; School of Medical Sciences, The University of Sydney, Sydney, NSW 2006, Australia., McCulloch J; Kellerberrin, 6 Wharf Rd, Balmain, Sydney, NSW 2041, Australia., Motion A; School of Chemistry, The University of Sydney, Sydney, NSW 2006, Australia., Ng HL; Department of Biochemistry and Molecular Biophysics, Kansas State University, Manhattan Kansas 66506, United States., Öeren M; Optibrium Ltd. Blenheim House, Denny End Road, Cambridge CB25 9QE, U.K., Robertson MN; Strathclyde Institute Of Pharmacy And Biomedical Sciences, University of Strathclyde, Glasgow G4 ORE, U.K., Spadavecchio V; Interlinked Therapeutics LLC, Portland, Oregon 97214, United States., Tatsis VA; Exscientia Ltd., The Schrödinger Building, Oxford Science Park, Oxford OX4 4GE, U.K., van Hoorn WP; Exscientia Ltd., The Schrödinger Building, Oxford Science Park, Oxford OX4 4GE, U.K., Wade AD; Theory of Condensed Matter Group, Cavendish Laboratories, University of Cambridge, Cambridge CB3 0HE, U.K., Whitehead TM; Intellegens Ltd., Eagle Labs, Chesterton Road, Cambridge CB4 3AZ, U.K., Willis P; Medicines for Malaria Venture, PO Box 1826, 20 rte de Pre-Bois, 1215 Geneva 15, Switzerland., Todd MH; School of Pharmacy, University College London, London WC1N 1AX, U.K.

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Large-Scale Study of Hydration Environments through Hydration Sites.

Autor: Irwin BWJ; Theory of Condensed Matter Group, Cavendish Laboratory , University of Cambridge , 19 J J Thomson Avenue , Cambridge CB3 0HE , U.K., Vukovic S; Theory of Condensed Matter Group, Cavendish Laboratory , University of Cambridge , 19 J J Thomson Avenue , Cambridge CB3 0HE , U.K., Payne MC; Theory of Condensed Matter Group, Cavendish Laboratory , University of Cambridge , 19 J J Thomson Avenue , Cambridge CB3 0HE , U.K., Huggins DJ; Theory of Condensed Matter Group, Cavendish Laboratory , University of Cambridge , 19 J J Thomson Avenue , Cambridge CB3 0HE , U.K.; Department of Chemistry , University of Cambridge , Lensfield Road , Cambridge CB2 1EW , U.K.; Department of Physiology and Biophysics , Weill Cornell Medical College , 1300 York Avenue , New York , New York 10065 , United States.

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Prediction of GABARAP interaction with the GABA type A receptor.

Autor: Irwin BWJ; Department of Physics, Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, Cambridge, United Kingdom., Vukovič S; Department of Physics, Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, Cambridge, United Kingdom., Payne MC; Department of Physics, Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, Cambridge, United Kingdom., ElGamacy M; Abteilung Proteinevolution, Max-Planck-Institut für Entwicklungsbiologie, Tübingen, Germany., Chau PL; Bioinformatique Structurale, CNRS URA 3528, Paris, France.

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