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Deganutti, Giuseppe and Prischi, Filippo and Reynolds, Christopher A (2021) Supervised molecular dynamics for exploring the druggability of the SARS-CoV-2 spike protein. Journal of Computer-Aided Molecular Design, 35 (2). pp. 195-207. DOI https://doi.org/10.1007/s10822-020-00356-4

Dong, Maoqing and Deganutti, Giuseppe and Piper, Sarah J and Liang, Yi-Lynn and Khoshouei, Maryam and Belousoff, Matthew J and Harikumar, Kaleeckal G and Reynolds, Christopher A and Glukhova, Alisa and Furness, Sebastian GB and Christopoulos, Arthur and Danev, Radostin and Wootten, Denise and Sexton, Patrick M and Miller, Laurence J (2020) Structure and dynamics of the active Gs-coupled human secretin receptor. Nature Communications, 11 (1). 4137-. DOI https://doi.org/10.1038/s41467-020-17791-4

Bolcato, Giovanni and Bissaro, Maicol and Deganutti, Giuseppe and Sturlese, Mattia and Moro, Stefano (2020) New insights into key determinants for adenosine 1 receptor antagonists selectivity using supervised molecular dynamics simulations. Biomolecules, 10 (5). p. 732. DOI https://doi.org/10.3390/biom10050732

Deganutti, Giuseppe and Moro, Stefano and Reynolds, Christopher A (2020) A Supervised Molecular Dynamics Approach to Unbiased Ligand–Protein Unbinding. Journal of Chemical Information and Modeling, 60 (3). pp. 1804-1817. DOI https://doi.org/10.1021/acs.jcim.9b01094

Zhao, Peishen and Liang, Yi-Lynn and Belousoff, Matthew J and Deganutti, Giuseppe and Fletcher, Madeleine M and Willard, Francis S and Bell, Michael G and Christe, Michael E and Sloop, Kyle W and Inoue, Asuka and Truong, Tin T and Clydesdale, Lachlan and Furness, Sebastian GB and Christopoulos, Arthur and Wang, Ming-Wei and Miller, Laurence J and Reynolds, Christopher A and Danev, Radostin and Sexton, Patrick M and Wootten, Denise (2020) Activation of the GLP-1 receptor by a non-peptidic agonist. Nature, 577 (7790). pp. 432-436. DOI https://doi.org/10.1038/s41586-019-1902-z

Pham, Vi and Zhu, Yue and Dal Maso, Emma and Reynolds, Christopher A and Deganutti, Giuseppe and Atanasio, Silvia and Hick, Caroline A and Yang, Dehua and Christopoulos, Arthur and Hay, Debbie L and Furness, Sebastian GB and Wang, Ming-Wei and Wootten, Denise and Sexton, Patrick M (2019) Deconvoluting the Molecular Control of Binding and Signaling at the Amylin 3 Receptor: RAMP3 Alters Signal Propagation through Extracellular Loops of the Calcitonin Receptor. ACS Pharmacology and Translational Science, 2 (3). pp. 183-197. DOI https://doi.org/10.1021/acsptsci.9b00010

Deganutti, Giuseppe and Moro, Stefano and Reynolds, Christopher A (2019) Peeking at G-protein-coupled receptors through the molecular dynamics keyhole. Future Medicinal Chemistry, 11 (6). pp. 599-615. DOI https://doi.org/10.4155/fmc-2018-0393

Liang, Yi-Lynn and Khoshouei, Maryam and Deganutti, Giuseppe and Glukhova, Alisa and Koole, Cassandra and Peat, Thomas S and Radjainia, Mazdak and Plitzko, Jürgen M and Baumeister, Wolfgang and Miller, Laurence J and Hay, Deborah L and Christopoulos, Arthur and Reynolds, Christopher A and Wootten, Denise and Sexton, Patrick M (2018) Cryo-EM structure of the active, Gs-protein complexed, human CGRP receptor. Nature, 561 (7724). pp. 492-497. DOI https://doi.org/10.1038/s41586-018-0535-y

Bower, RL and Yule, L and Rees, TA and Deganutti, G and Hendrikse, ER and Harris, PWR and Kowalczyk, R and Ridgway, Z and Wong, AG and Swierkula, K and Raleigh, DP and Pioszak, AA and Brimble, MA and Reynolds, CA and Walker, CS and Hay, DL (2018) Molecular signature for receptor engagement in the metabolic peptide hormone amylin. ACS Pharmacology & Translational Science, 1 (1). pp. 32-49. DOI https://doi.org/10.1021/acsptsci.8b00002

Dal Maso, Emma and Zhu, Yue and Pham, Vi and Reynolds, Christopher A and Deganutti, Giuseppe and Hick, Caroline A and Yang, Dehua and Christopoulos, Arthur and Hay, Debbie L and Wang, Ming-Wei and Sexton, Patrick M and Furness, Sebastian GB and Wootten, Denise (2018) Extracellular loops 2 and 3 of the calcitonin receptor selectively modify agonist binding and efficacy. Biochemical Pharmacology, 150. pp. 214-244. DOI https://doi.org/10.1016/j.bcp.2018.02.005