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Negative allosteric modulators of the human calcium-sensing receptor bind to overlapping and distinct sites within the 7-transmembrane domain.

Josephs TM, Keller AN, Khajehali E, DeBono A, Langmead CJ, Conigrave AD, Capuano B, Kufareva I, Gregory KJ, Leach K.

Br J Pharmacol. 2019 Dec 27. doi: 10.1111/bph.14961. [Epub ahead of print]


Crystal structure of the M5 muscarinic acetylcholine receptor.

Vuckovic Z, Gentry PR, Berizzi AE, Hirata K, Varghese S, Thompson G, van der Westhuizen ET, Burger WAC, Rahmani R, Valant C, Langmead CJ, Lindsley CW, Baell JB, Tobin AB, Sexton PM, Christopoulos A, Thal DM.

Proc Natl Acad Sci U S A. 2019 Dec 17;116(51):26001-26007. doi: 10.1073/pnas.1914446116. Epub 2019 Nov 26.


Drug-receptor kinetics and sigma-1 receptor affinity differentiate clinically evaluated histamine H3 receptor antagonists.

Riddy DM, Cook AE, Shackleford DM, Pierce TL, Mocaer E, Mannoury la Cour C, Sors A, Charman WN, Summers RJ, Sexton PM, Christopoulos A, Langmead CJ.

Neuropharmacology. 2019 Jan;144:244-255. doi: 10.1016/j.neuropharm.2018.10.028. Epub 2018 Oct 22.


Molecular pharmacology of GPCRs.

Langmead CJ, Summers RJ.

Br J Pharmacol. 2018 Nov;175(21):4005-4008. doi: 10.1111/bph.14474.


Comparative genotypic and phenotypic analysis of human peripheral blood monocytes and surrogate monocyte-like cell lines commonly used in metabolic disease research.

Riddy DM, Goy E, Delerive P, Summers RJ, Sexton PM, Langmead CJ.

PLoS One. 2018 May 10;13(5):e0197177. doi: 10.1371/journal.pone.0197177. eCollection 2018.


Divergent effects of strontium and calcium-sensing receptor positive allosteric modulators (calcimimetics) on human osteoclast activity.

Diepenhorst NA, Leach K, Keller AN, Rueda P, Cook AE, Pierce TL, Nowell C, Pastoureau P, Sabatini M, Summers RJ, Charman WN, Sexton PM, Christopoulos A, Langmead CJ.

Br J Pharmacol. 2018 Nov;175(21):4095-4108. doi: 10.1111/bph.14344. Epub 2018 Jun 3.


Bitopic Binding Mode of an M1 Muscarinic Acetylcholine Receptor Agonist Associated with Adverse Clinical Trial Outcomes.

Bradley SJ, Molloy C, Bundgaard C, Mogg AJ, Thompson KJ, Dwomoh L, Sanger HE, Crabtree MD, Brooke SM, Sexton PM, Felder CC, Christopoulos A, Broad LM, Tobin AB, Langmead CJ.

Mol Pharmacol. 2018 Jun;93(6):645-656. doi: 10.1124/mol.118.111872. Epub 2018 Apr 25.


Structure-Activity Relationships of Pan-Gαq/11 Coupled Muscarinic Acetylcholine Receptor Positive Allosteric Modulators.

Berizzi AE, Bender AM, Lindsley CW, Conn PJ, Sexton PM, Langmead CJ, Christopoulos A.

ACS Chem Neurosci. 2018 Jul 18;9(7):1818-1828. doi: 10.1021/acschemneuro.8b00136. Epub 2018 Apr 30.


Discovery and Optimization of Potent and CNS Penetrant M5-Preferring Positive Allosteric Modulators Derived from a Novel, Chiral N-(Indanyl)piperidine Amide Scaffold.

Bender AM, Cho HP, Nance KD, Lingenfelter KS, Luscombe VB, Gentry PR, Voigtritter K, Berizzi AE, Sexton PM, Langmead CJ, Christopoulos A, Locuson CW, Bridges TM, Chang S, O'Neill JC, Zhan X, Niswender CM, Jones CK, Conn PJ, Lindsley CW.

ACS Chem Neurosci. 2018 Jul 18;9(7):1572-1581. doi: 10.1021/acschemneuro.8b00126. Epub 2018 Apr 26.


Muscarinic M5 receptors modulate ethanol seeking in rats.

Berizzi AE, Perry CJ, Shackleford DM, Lindsley CW, Jones CK, Chen NA, Sexton PM, Christopoulos A, Langmead CJ, Lawrence AJ.

Neuropsychopharmacology. 2018 Jun;43(7):1510-1517. doi: 10.1038/s41386-017-0007-3. Epub 2018 Feb 5.


G Protein-Coupled Receptors Targeting Insulin Resistance, Obesity, and Type 2 Diabetes Mellitus.

Riddy DM, Delerive P, Summers RJ, Sexton PM, Langmead CJ.

Pharmacol Rev. 2018 Jan;70(1):39-67. doi: 10.1124/pr.117.014373. Review.


Systematic Testing of Belief-Propagation Estimates for Absolute Free Energies in Atomistic Peptides and Proteins.

Donovan-Maiye RM, Langmead CJ, Zuckerman DM.

J Chem Theory Comput. 2018 Jan 9;14(1):426-443. doi: 10.1021/acs.jctc.7b00775. Epub 2017 Dec 22.


G protein-coupled receptors as anabolic drug targets in osteoporosis.

Diepenhorst N, Rueda P, Cook AE, Pastoureau P, Sabatini M, Langmead CJ.

Pharmacol Ther. 2018 Apr;184:1-12. doi: 10.1016/j.pharmthera.2017.10.015. Epub 2017 Nov 7. Review.


High throughput, quantitative analysis of human osteoclast differentiation and activity.

Diepenhorst NA, Nowell CJ, Rueda P, Henriksen K, Pierce T, Cook AE, Pastoureau P, Sabatini M, Charman WN, Christopoulos A, Summers RJ, Sexton PM, Langmead CJ.

Anal Biochem. 2017 Feb 15;519:51-56. doi: 10.1016/j.ab.2016.12.010. Epub 2016 Dec 14.


Isoform-Specific Biased Agonism of Histamine H3 Receptor Agonists.

Riddy DM, Cook AE, Diepenhorst NA, Bosnyak S, Brady R, Mannoury la Cour C, Mocaer E, Summers RJ, Charman WN, Sexton PM, Christopoulos A, Langmead CJ.

Mol Pharmacol. 2017 Feb;91(2):87-99. doi: 10.1124/mol.116.106153. Epub 2016 Nov 18. Erratum in: Mol Pharmacol. 2017 Mar;91(3):263.


HIV-1 Capsid Function Is Regulated by Dynamics: Quantitative Atomic-Resolution Insights by Integrating Magic-Angle-Spinning NMR, QM/MM, and MD.

Zhang H, Hou G, Lu M, Ahn J, Byeon IL, Langmead CJ, Perilla JR, Hung I, Gor'kov PL, Gan Z, Brey WW, Case DA, Schulten K, Gronenborn AM, Polenova T.

J Am Chem Soc. 2016 Oct 26;138(42):14066-14075. doi: 10.1021/jacs.6b08744. Epub 2016 Oct 18.


Positive Allosteric Modulation of the Muscarinic M1 Receptor Improves Efficacy of Antipsychotics in Mouse Glutamatergic Deficit Models of Behavior.

Choy KH, Shackleford DM, Malone DT, Mistry SN, Patil RT, Scammells PJ, Langmead CJ, Pantelis C, Sexton PM, Lane JR, Christopoulos A.

J Pharmacol Exp Ther. 2016 Nov;359(2):354-365. Epub 2016 Sep 14.


Molecular Mechanisms of Action of M5 Muscarinic Acetylcholine Receptor Allosteric Modulators.

Berizzi AE, Gentry PR, Rueda P, Den Hoedt S, Sexton PM, Langmead CJ, Christopoulos A.

Mol Pharmacol. 2016 Oct;90(4):427-36. doi: 10.1124/mol.116.104182. Epub 2016 Jul 26.


Murine GPRC6A Mediates Cellular Responses to L-Amino Acids, but Not Osteocalcin Variants.

Rueda P, Harley E, Lu Y, Stewart GD, Fabb S, Diepenhorst N, Cremers B, Rouillon MH, Wehrle I, Geant A, Lamarche G, Leach K, Charman WN, Christopoulos A, Summers RJ, Sexton PM, Langmead CJ.

PLoS One. 2016 Jan 19;11(1):e0146846. doi: 10.1371/journal.pone.0146846. eCollection 2016.


Automated parameter estimation for biological models using Bayesian statistical model checking.

Hussain F, Langmead CJ, Mi Q, Dutta-Moscato J, Vodovotz Y, Jha SK.

BMC Bioinformatics. 2015;16 Suppl 17:S8. doi: 10.1186/1471-2105-16-S17-S8. Epub 2015 Dec 7.


Dynamic allostery governs cyclophilin A-HIV capsid interplay.

Lu M, Hou G, Zhang H, Suiter CL, Ahn J, Byeon IJ, Perilla JR, Langmead CJ, Hung I, Gor'kov PL, Gan Z, Brey W, Aiken C, Zhang P, Schulten K, Gronenborn AM, Polenova T.

Proc Natl Acad Sci U S A. 2015 Nov 24;112(47):14617-22. doi: 10.1073/pnas.1516920112. Epub 2015 Nov 9.


Label-Free Kinetics: Exploiting Functional Hemi-Equilibrium to Derive Rate Constants for Muscarinic Receptor Antagonists.

Riddy DM, Valant C, Rueda P, Charman WN, Sexton PM, Summers RJ, Christopoulos A, Langmead CJ.

Mol Pharmacol. 2015 Oct;88(4):779-90. doi: 10.1124/mol.115.100545. Epub 2015 Aug 4.


Learning sequence determinants of protein:protein interaction specificity with sparse graphical models.

Kamisetty H, Ghosh B, Langmead CJ, Bailey-Kellogg C.

J Comput Biol. 2015 Jun;22(6):474-86. doi: 10.1089/cmb.2014.0289. Epub 2015 May 14.


Learning Sequence Determinants of Protein:protein Interaction Specificity with Sparse Graphical Models.

Kamisetty H, Ghosh B, Langmead CJ, Bailey-Kellogg C.

Res Comput Mol Biol. 2014;8394:129-143.


International Union of Basic and Clinical Pharmacology. XC. multisite pharmacology: recommendations for the nomenclature of receptor allosterism and allosteric ligands.

Christopoulos A, Changeux JP, Catterall WA, Fabbro D, Burris TP, Cidlowski JA, Olsen RW, Peters JA, Neubig RR, Pin JP, Sexton PM, Kenakin TP, Ehlert FJ, Spedding M, Langmead CJ.

Pharmacol Rev. 2014 Oct;66(4):918-47. doi: 10.1124/pr.114.008862.


Discovering rare behaviours in stochastic differential equations using decision procedures: applications to a minimal cell cycle model.

Ghosh AK, Hussain F, Jha S, Langmead CJ, Jha SK.

Int J Bioinform Res Appl. 2014;10(4-5):540-58. doi: 10.1504/IJBRA.2014.062999.


Parameter discovery in stochastic biological models using simulated annealing and statistical model checking.

Hussain F, Jha SK, Jha S, Langmead CJ.

Int J Bioinform Res Appl. 2014;10(4-5):519-39. doi: 10.1504/IJBRA.2014.062998.


Functional and structural perspectives on allosteric modulation of GPCRs.

Langmead CJ, Christopoulos A.

Curr Opin Cell Biol. 2014 Apr;27:94-101. doi: 10.1016/ Epub 2013 Dec 22. Review.


Generative models of conformational dynamics.

Langmead CJ.

Adv Exp Med Biol. 2014;805:87-105. doi: 10.1007/978-3-319-02970-2_4. Review.


Efficient modeling and active learning discovery of biological responses.

Naik AW, Kangas JD, Langmead CJ, Murphy RF.

PLoS One. 2013 Dec 17;8(12):e83996. doi: 10.1371/journal.pone.0083996. eCollection 2013.


Monoclonal anti-β1-adrenergic receptor antibodies activate G protein signaling in the absence of β-arrestin recruitment.

Hutchings CJ, Cseke G, Osborne G, Woolard J, Zhukov A, Koglin M, Jazayeri A, Pandya-Pathak J, Langmead CJ, Hill SJ, Weir M, Marshall FH.

MAbs. 2014 Jan-Feb;6(1):246-61.


The Marker State Space (MSS) method for classifying clinical samples.

Fallon BP, Curnutte B, Maupin KA, Partyka K, Choi S, Brand RE, Langmead CJ, Tembe W, Haab BB.

PLoS One. 2013 Jun 4;8(6):e65905. doi: 10.1371/journal.pone.0065905. Print 2013.


Binding kinetics differentiates functional antagonism of orexin-2 receptor ligands.

Mould R, Brown J, Marshall FH, Langmead CJ.

Br J Pharmacol. 2014 Jan;171(2):351-63. doi: 10.1111/bph.12245.


Supra-physiological efficacy at GPCRs: superstition or super agonists?

Langmead CJ, Christopoulos A.

Br J Pharmacol. 2013 May;169(2):353-6. doi: 10.1111/bph.12142.


Pharmacology and structure of isolated conformations of the adenosine A₂A receptor define ligand efficacy.

Bennett KA, Tehan B, Lebon G, Tate CG, Weir M, Marshall FH, Langmead CJ.

Mol Pharmacol. 2013 May;83(5):949-58. doi: 10.1124/mol.112.084509. Epub 2013 Feb 19.


Ligand properties and behaviours in an allosteric age.

Langmead CJ.

Trends Pharmacol Sci. 2012 Dec;33(12):621-2. doi: 10.1016/ Epub 2012 Sep 27. No abstract available.


Synthesis of insulin pump controllers from safety specifications using Bayesian model validation.

Jha SK, Dutta RG, Langmead CJ, Jha S, Sassano E.

Int J Bioinform Res Appl. 2012;8(3-4):263-85. doi: 10.1504/IJBRA.2012.048964.


A minimal ligand binding pocket within a network of correlated mutations identified by multiple sequence and structural analysis of G protein coupled receptors.

Moitra S, Tirupula KC, Klein-Seetharaman J, Langmead CJ.

BMC Biophys. 2012 Jun 29;5:13. doi: 10.1186/2046-1682-5-13.


Exploring behaviors of stochastic differential equation models of biological systems using change of measures.

Jha SK, Langmead CJ.

BMC Bioinformatics. 2012 Apr 12;13 Suppl 5:S8. doi: 10.1186/1471-2105-13-S5-S8.


Comparison of existing clinical scoring systems to predict persistent organ failure in patients with acute pancreatitis.

Mounzer R, Langmead CJ, Wu BU, Evans AC, Bishehsari F, Muddana V, Singh VK, Slivka A, Whitcomb DC, Yadav D, Banks PA, Papachristou GI.

Gastroenterology. 2012 Jun;142(7):1476-82; quiz e15-6. doi: 10.1053/j.gastro.2012.03.005. Epub 2012 Mar 13.


Learning generative models of molecular dynamics.

Razavian NS, Kamisetty H, Langmead CJ.

BMC Genomics. 2012;13 Suppl 1:S5. doi: 10.1186/1471-2164-13-S1-S5. Epub 2012 Jan 17.


Serum biomarker profiles as diagnostic tools in lung cancer.

Nolen BM, Langmead CJ, Choi S, Lomakin A, Marrangoni A, Bigbee WL, Weissfeld JL, Wilson DO, Dacic S, Siegfried JM, Lokshin AE.

Cancer Biomark. 2011-2012;10(1):3-12. doi: 10.3233/CBM-2012-0229.


Identification of novel adenosine A(2A) receptor antagonists by virtual screening.

Langmead CJ, Andrews SP, Congreve M, Errey JC, Hurrell E, Marshall FH, Mason JS, Richardson CM, Robertson N, Zhukov A, Weir M.

J Med Chem. 2012 Mar 8;55(5):1904-9. doi: 10.1021/jm201455y. Epub 2012 Feb 23.


Discovery of 1,2,4-triazine derivatives as adenosine A(2A) antagonists using structure based drug design.

Congreve M, Andrews SP, Doré AS, Hollenstein K, Hurrell E, Langmead CJ, Mason JS, Ng IW, Tehan B, Zhukov A, Weir M, Marshall FH.

J Med Chem. 2012 Mar 8;55(5):1898-903. doi: 10.1021/jm201376w. Epub 2012 Jan 27.


Progress in structure based drug design for G protein-coupled receptors.

Congreve M, Langmead CJ, Mason JS, Marshall FH.

J Med Chem. 2011 Jul 14;54(13):4283-311. doi: 10.1021/jm200371q. Epub 2011 Jun 15. Review. No abstract available.


Determining allosteric modulator mechanism of action: integration of radioligand binding and functional assay data.

Langmead CJ.

Methods Mol Biol. 2011;746:195-209. doi: 10.1007/978-1-61779-126-0_10.


Agonist-bound adenosine A2A receptor structures reveal common features of GPCR activation.

Lebon G, Warne T, Edwards PC, Bennett K, Langmead CJ, Leslie AG, Tate CG.

Nature. 2011 May 18;474(7352):521-5. doi: 10.1038/nature10136.


On-the-Fly Identification of Conformational Substates from Molecular Dynamics Simulations.

Ramanathan A, Yoo JO, Langmead CJ.

J Chem Theory Comput. 2011 Mar 8;7(3):778-89. doi: 10.1021/ct100531j. Epub 2011 Feb 10.


Using optical markers of nondysplastic rectal epithelial cells to identify patients with ulcerative colitis-associated neoplasia.

Bista RK, Brentnall TA, Bronner MP, Langmead CJ, Brand RE, Liu Y.

Inflamm Bowel Dis. 2011 Dec;17(12):2427-35. doi: 10.1002/ibd.21639. Epub 2011 Feb 23.


Serum biomarker panels for the detection of pancreatic cancer.

Brand RE, Nolen BM, Zeh HJ, Allen PJ, Eloubeidi MA, Goldberg M, Elton E, Arnoletti JP, Christein JD, Vickers SM, Langmead CJ, Landsittel DP, Whitcomb DC, Grizzle WE, Lokshin AE.

Clin Cancer Res. 2011 Feb 15;17(4):805-16. doi: 10.1158/1078-0432.CCR-10-0248.

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