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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
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
dal Maso, Emma and Glukhova, Alisa and Zhu, Yue and Garcia-Nafria, Javier and Tate, Christopher G and Atanasio, Silvia and Reynolds, Christopher A and Ramírez-Aportela, Erney and Carazo, Jose-Maria and Hick, Caroline A and Furness, Sebastian GB and Hay, Debbie L and Liang, Yi-Lynn and Miller, Laurence J and Christopoulos, Arthur and Wang, Ming-Wei and Wootten, Denise and Sexton, Patrick M (2019) The Molecular Control of Calcitonin Receptor Signaling. ACS Pharmacology & Translational Science, 2 (1). pp. 31-51. DOI https://doi.org/10.1021/acsptsci.8b00056
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
Simms, John and Uddin, Romez and Sakmar, Thomas P and Gingell, Joseph J and Garelja, Michael L and Hay, Debbie L and Brimble, Margaret A and Harris, Paul WR and Reynolds, Christopher A and Poyner, David R (2018) Photoaffinity cross-linking and unnatural amino acid mutagenesis reveal insights into calcitonin gene-related peptide binding to the calcitonin receptor-like receptor/receptor activity-modifying protein 1 (CLR/RAMP1) complex. Biochemistry, 57 (32). pp. 4915-4922. DOI https://doi.org/10.1021/acs.biochem.8b00502
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
Woolley, Michael J and Reynolds, Christopher A and Simms, John and Walker, Christopher S and Mobarec, Juan Carlos and Garelja, Michael L and Conner, Alex C and Poyner, David R and Hay, Debbie L (2017) Receptor activity-modifying protein dependent and independent activation mechanisms in the coupling of calcitonin gene-related peptide and adrenomedullin receptors to Gs. Biochemical Pharmacology, 142. pp. 96-110. DOI https://doi.org/10.1016/j.bcp.2017.07.005
Woolley, Michael J and Simms, John and Mobarec, Juan Carlos and Reynolds, Christopher A and Poyner, David R and Conner, Alex C (2017) Understanding the molecular functions of the second extracellular loop (ECL2) of the calcitonin gene-related peptide (CGRP) receptor using a comprehensive mutagenesis approach. Molecular and Cellular Endocrinology, 454 (C). pp. 39-49. DOI https://doi.org/10.1016/j.mce.2017.05.034
Koole, Cassandra and Reynolds, Christopher A and Mobarec, Juan C and Hick, Caroline and Sexton, Patrick M and Sakmar, Thomas P (2017) Genetically encoded photocross-linkers determine the biological binding site of exendin-4 peptide in the N-terminal domain of the intact human glucagon-like peptide-1 receptor (GLP-1R). Journal of Biological Chemistry, 292 (17). pp. 7131-7144. DOI https://doi.org/10.1074/jbc.M117.779496
Weaver, Richard E and Mobarec, Juan C and Wigglesworth, Mark J and Reynolds, Christopher A and Donnelly, Dan (2017) High affinity binding of the peptide agonist TIP-39 to the parathyroid hormone 2 (PTH 2 ) receptor requires the hydroxyl group of Tyr-318 on transmembrane helix 5. Biochemical Pharmacology, 127. pp. 71-81. DOI https://doi.org/10.1016/j.bcp.2016.12.013
Weston, Cathryn and Winfield, Ian and Harris, Matthew and Hodgson, Rose and Shah, Archna and Dowell, Simon J and Mobarec, Juan Carlos and Woodlock, David A and Reynolds, Christopher A and Poyner, David R and Watkins, Harriet A and Ladds, Graham (2016) Receptor Activity-modifying Protein-directed G Protein Signaling Specificity for the Calcitonin Gene-related Peptide Family of Receptors. Journal of Biological Chemistry, 291 (42). pp. 21925-21944. DOI https://doi.org/10.1074/jbc.M116.751362
Wootten, Denise and Reynolds, Christopher A and Smith, Kevin J and Mobarec, Juan C and Furness, Sebastian GB and Miller, Laurence J and Christopoulos, Arthur and Sexton, Patrick M (2016) Key interactions by conserved polar amino acids located at the transmembrane helical boundaries in Class B GPCRs modulate activation, effector specificity and biased signalling in the glucagon-like peptide-1 receptor. Biochemical Pharmacology, 118. pp. 68-87. DOI https://doi.org/10.1016/j.bcp.2016.08.015
Wootten, Denise and Reynolds, Christopher A and Smith, Kevin J and Mobarec, Juan C and Koole, Cassandra and Savage, Emilia E and Pabreja, Kavita and Simms, John and Sridhar, Rohan and Furness, Sebastian GB and Liu, Mengjie and Thompson, Philip E and Miller, Laurence J and Christopoulos, Arthur and Sexton, Patrick M (2016) The Extracellular Surface of the GLP-1 Receptor Is a Molecular Trigger for Biased Agonism. Cell, 165 (7). pp. 1632-1643. DOI https://doi.org/10.1016/j.cell.2016.05.023
Watkins, Harriet A and Chakravarthy, Madhuri and Abhayawardana, Rekhati S and Gingell, Joseph J and Garelja, Michael and Pardamwar, Meenakshi and McElhinney, James MWR and Lathbridge, Alex and Constantine, Arran and Harris, Paul WR and Yuen, Tsz-Ying and Brimble, Margaret A and Barwell, James and Poyner, David R and Woolley, Michael J and Conner, Alex C and Pioszak, Augen A and Reynolds, Christopher A and Hay, Debbie L (2016) Receptor Activity-modifying Proteins 2 and 3 Generate Adrenomedullin Receptor Subtypes with Distinct Molecular Properties. Journal of Biological Chemistry, 291 (22). pp. 11657-11675. DOI https://doi.org/10.1074/jbc.m115.688218
Hay, Debbie L and Walker, Christopher S and Gingell, Joseph J and Ladds, Graham and Reynolds, Christopher A and Poyner, David R (2016) Receptor activity-modifying proteins; multifunctional G protein-coupled receptor accessory proteins. Biochemical Society Transactions, 44 (2). pp. 568-573. DOI https://doi.org/10.1042/BST20150237
Wootten, Denise and Reynolds, Christopher A and Koole, Cassandra and Smith, Kevin J and Mobarec, Juan C and Simms, John and Quon, Tezz and Coudrat, Thomas and Furness, Sebastian GB and Miller, Laurence J and Christopoulos, Arthur and Sexton, Patrick M (2016) A Hydrogen-Bonded Polar Network in the Core of the Glucagon-Like Peptide-1 Receptor Is a Fulcrum for Biased Agonism: Lessons from Class B Crystal Structures. Molecular Pharmacology, 89 (3). pp. 335-347. DOI https://doi.org/10.1124/mol.115.101246
Weston, Cathryn and Lu, Jing and Li, Naichang and Barkan, Kerry and Richards, Gareth O and Roberts, David J and Skerry, Timothy M and Poyner, David and Pardamwar, Meenakshi and Reynolds, Christopher A and Dowell, Simon J and Willars, Gary B and Ladds, Graham (2015) Modulation of Glucagon Receptor Pharmacology by Receptor Activity-modifying Protein-2 (RAMP2). Journal of Biological Chemistry, 290 (38). pp. 23009-23022. DOI https://doi.org/10.1074/jbc.m114.624601
Lock, Antonia and Forfar, Rachel and Weston, Cathryn and Bowsher, Leo and Upton, Graham JG and Reynolds, Christopher A and Ladds, Graham and Dixon, Ann M (2014) One motif to bind them: A small-XXX-small motif affects transmembrane domain 1 oligomerization, function, localization, and cross-talk between two yeast GPCRs. Biochimica et Biophysica Acta (BBA) - Biomembranes, 1838 (12). pp. 3036-3051. DOI https://doi.org/10.1016/j.bbamem.2014.08.019
Roy, Aparna and Taddese, Bruck and Vohra, Shabana and Thimmaraju, Phani K and Illingworth, Christopher JR and Simpson, Lisa M and Mukherjee, Keya and Reynolds, Christopher A and Chintapalli, Sree V (2014) Identifying subset errors in multiple sequence alignments. Journal of Biomolecular Structure and Dynamics, 32 (3). pp. 364-371. DOI https://doi.org/10.1080/07391102.2013.770371
Chintapalli, Sree V and Illingworth, Christopher JR and Upton, Graham JG and Sacquin-Mora, Sophie and Reeves, Philip J and Mohammedali, Hani S and Reynolds, Christopher A (2014) Assessing the effect of dynamics on the closed-loop protein-folding hypothesis. Journal of The Royal Society Interface, 11 (91). p. 20130935. DOI https://doi.org/10.1098/rsif.2013.0935
Taddese, B and Upton, GJG and Bailey, GR and Jordan, SRD and Abdulla, NY and Reeves, PJ and Reynolds, CA (2014) Do Plants Contain G Protein-Coupled Receptors? PLANT PHYSIOLOGY, 164 (1). pp. 287-307. DOI https://doi.org/10.1104/pp.113.228874
Woolley, Michael J and Watkins, Harriet A and Taddese, Bruck and Karakullukcu, Z Gamze and Barwell, James and Smith, Kevin J and Hay, Debbie L and Poyner, David R and Reynolds, Christopher A and Conner, Alex C (2013) The role of ECL2 in CGRP receptor activation: a combined modelling and experimental approach. Journal of The Royal Society Interface, 10 (88). p. 20130589. DOI https://doi.org/10.1098/rsif.2013.0589
Opefi, Chikwado A and South, Kieron and Reynolds, Christopher A and Smith, Steven O and Reeves, Philip J (2013) Retinitis Pigmentosa Mutants Provide Insight into the Role of the N-terminal Cap in Rhodopsin Folding, Structure, and Function. Journal of Biological Chemistry, 288 (47). pp. 33912-33926. DOI https://doi.org/10.1074/jbc.m113.483032
Vohra, Shabana and Taddese, Bruck and Conner, Alex C and Poyner, David R and Hay, Debbie L and Barwell, James and Reeves, Philip J and Upton, Graham JG and Reynolds, Christopher A (2013) Similarity between class A and class B G-protein-coupled receptors exemplified through calcitonin gene-related peptide receptor modelling and mutagenesis studies. Journal of The Royal Society Interface, 10 (79). p. 20120846. DOI https://doi.org/10.1098/rsif.2012.0846
Barwell, James and Wheatley, Mark and Conner, Alex C and Taddese, Bruck and Vohra, Shabana and Reynolds, Christopher A and Poyner, David R (2013) The activation of the CGRP receptor. Biochemical Society Transactions, 41 (1). pp. 180-184. DOI https://doi.org/10.1042/bst20120251
Taddese, Bruck and Simpson, Lisa M and Wall, Ian D and Blaney, Frank E and Reynolds, Christopher A (2013) Modeling Active GPCR Conformations. G PROTEIN COUPLED RECEPTORS: MODELING, ACTIVATION, INTERACTIONS AND VIRTUAL SCREENING, 522. pp. 21-35. DOI https://doi.org/10.1016/b978-0-12-407865-9.00002-9
Taddese, Bruck and Upton, Graham J G and Bailey, Gregory R and Jordon, Sian R D and Abdalla, Nuradin Y and Reeves, Philip J and Reynolds, Christopher A (2013) Structure and functional motifs of GCR1, the only plant protein with a GPCR fold? Plant Physiology. DOI https://doi.org/10.1104/pp.113.228874
Illingworth, Christopher JR and Chintipalli, Sree V and Serapian, Stefano A and Miller, Andrew D and Veverka, Vaclav and Carr, Mark D and Reynolds, Christopher A (2012) The statistical significance of selected sense–antisense peptide interactions. Journal of Computational Chemistry, 33 (16). pp. 1440-1447. DOI https://doi.org/10.1002/jcc.22977
Taddese, Bruck and Simpson, Lisa M and Wall, Ian D and Blaney, Frank E and Kidley, Nathan J and Clark, Henry SX and Smith, Richard E and Upton, Graham JG and Gouldson, Paul R and Psaroudakis, George and Bywater, Robert P and Reynolds, Christopher A (2012) G-protein-coupled receptor dynamics: dimerization and activation models compared with experiment. Biochemical Society Transactions, 40 (2). pp. 394-399. DOI https://doi.org/10.1042/bst20110755
Simpson, Lisa M and Wall, Ian D and Blaney, Frank E and Reynolds, Christopher A (2011) Modeling GPCR active state conformations: The β<sub>2</sub>‐adrenergic receptor. Proteins: Structure, Function, and Bioinformatics, 79 (5). pp. 1441-1457. DOI https://doi.org/10.1002/prot.22974
Chintapalli, Sree V and Yew, Boon K and Illingworth, Christopher JR and Upton, Graham JG and Reeves, Philip J and Parkes, Kevin EB and Snell, Christopher R and Reynolds, Christopher A (2010) Closed loop folding units from structural alignments: Experimental foldons revisited. Journal of Computational Chemistry, 31 (15). pp. 2689-2701. DOI https://doi.org/10.1002/jcc.21562
Illingworth, Christopher JR and Scott, Paul D and Parkes, Kevin EB and Snell, Christopher R and Campbell, Matthew P and Reynolds, Christopher A (2010) Connectivity and binding‐site recognition: Applications relevant to drug design. Journal of Computational Chemistry, 31 (15). pp. 2677-2688. DOI https://doi.org/10.1002/jcc.21561
Simpson, Lisa M and Taddese, Bruck and Wall, Ian D and Reynolds, Christopher A (2010) Bioinformatics and molecular modelling approaches to GPCR oligomerization. Current Opinion in Pharmacology, 10 (1). pp. 30-37. DOI https://doi.org/10.1016/j.coph.2009.11.001
Illingworth, Christopher JR and Morris, Garrett M and Parkes, Kevin EB and Snell, Christopher R and Reynolds, Christopher A (2008) Assessing the Role of Polarization in Docking. The Journal of Physical Chemistry A, 112 (47). pp. 12157-12163. DOI https://doi.org/10.1021/jp710169m
Illingworth, Christopher JR and Parkes, Kevin EB and Snell, Christopher R and Ferenczy, György G and Reynolds, Christopher A (2008) Toward a Consistent Treatment of Polarization in Model QM/MM Calculations. The Journal of Physical Chemistry A, 112 (47). pp. 12151-12156. DOI https://doi.org/10.1021/jp710168q
Illingworth, CJR and Parkes, KE and Snell, CR and Marti, S and Moliner, V and Reynolds, CA (2008) The effect of MM polarization on the QM/MM transition state stabilization: application to chorismate mutase. Molecular Physics, 106 (12). pp. 1511-1515. DOI https://doi.org/10.1080/00268970802077850
Illingworth, Christopher JR and Parkes, Kevin E and Snell, Christopher R and Mullineaux, Philip M and Reynolds, Christopher A (2008) Criteria for confirming sequence periodicity identified by Fourier transform analysis: Application to GCR2, a candidate plant GPCR? Biophysical Chemistry, 133 (1-3). pp. 28-35. DOI https://doi.org/10.1016/j.bpc.2007.11.004
Illingworth, Christopher JR and Parkes, Kevin EB and Snell, Christopher R and Reynolds, Christopher A (2008) Quantitative measurement of protease ligand conformation. Journal of Computer-Aided Molecular Design, 22 (2). pp. 105-109. DOI https://doi.org/10.1007/s10822-008-9173-z
Illigworth, CJR and Winn, PJ and Ferenczy, GG and Reynolds, CA (2008) PROGRESS IN MODELLING ELECTROSTATICS AND POLARIZATION THROUGH EFFECTIVE MULTIPOLES AND INDUCED CHARGES. STUDIA UNIVERSITATIS BABES-BOLYAI CHEMIA, 53 (2). pp. 21-27.
Conference or Workshop Item
Vickers, AJ and Ma, Y and Dudley, R and Reeves, PJ and Reynolds, CA and Gadde, S (2008) THz differential spectroscopy of Rhodopsin. In: 2008 33rd International Conference on Infrared, Millimeter and Terahertz Waves (IRMMW-THz 2008), 2008-09-15 - 2008-09-19.
Reynolds, Christopher A (2008) COMP 162-Challenging the concept of protein folding units with in vitro folding data. In: UNSPECIFIED, ? - ?.
Reynolds, Christopher A (2008) COMP 360-The class a - class b gpcr alignment. In: UNSPECIFIED, ? - ?.
Reynolds, Christopher A (2008) COMP 381-Enzyme polarization in qm/mm, application to docking and the origin of transition state stabilization in chorismate mutase. In: UNSPECIFIED, ? - ?.
Vickers, AJ and Dudley, R and Reeves, PJ and Reynolds, CA and Gadde, S and Nithyanand, TN and Ma, Y (2007) THz time-domain (THz-TDs) spectroscopy of bovine rhodopsin from rod outer segments. In: 2007 Joint 32nd International Conference on Infrared and Millimeter Waves and the 15th International Conference on Terahertz Electronics (IRMMW-THz), 2007-09-02 - 2007-09-09.