Proposed Mode of Binding and Action of Positive Allosteric Modulators at Opioid Receptors
暂无分享,去创建一个
Davide Provasi | Arthur Christopoulos | Marta Filizola | Meritxell Canals | Andrew Alt | A. Christopoulos | M. Filizola | D. Provasi | M. Canals | A. Alt | Yi Shang | Holly R. Yeatman | Yi Shang | H. Yeatman | Meritxell Canals
[1] M. Parrinello,et al. Crystal structure and pair potentials: A molecular-dynamics study , 1980 .
[2] S. Nosé,et al. Constant pressure molecular dynamics for molecular systems , 1983 .
[3] J. Ballesteros,et al. [19] Integrated methods for the construction of three-dimensional models and computational probing of structure-function relations in G protein-coupled receptors , 1995 .
[4] Claes Wahlestedt,et al. Involvement of Trp-284, Val-296, and Val-297 of the Human δ-Opioid Receptor in Binding of δ-Selective Ligands* , 1996, The Journal of Biological Chemistry.
[5] Berk Hess,et al. LINCS: A linear constraint solver for molecular simulations , 1997 .
[6] C. Wahlestedt,et al. Novel “Restoration of Function” Mutagenesis Strategy to Identify Amino Acids of the δ-Opioid Receptor Involved in Ligand Binding* , 1997, The Journal of Biological Chemistry.
[7] A. Christopoulos. Assessing the distribution of parameters in models of ligand-receptor interaction: to log or not to log. , 1998, Trends in pharmacological sciences.
[8] A. Laio,et al. Escaping free-energy minima , 2002, Proceedings of the National Academy of Sciences of the United States of America.
[9] H. Schiöth,et al. The G-protein-coupled receptors in the human genome form five main families. Phylogenetic analysis, paralogon groups, and fingerprints. , 2003, Molecular pharmacology.
[10] Gerrit Groenhof,et al. GROMACS: Fast, flexible, and free , 2005, J. Comput. Chem..
[11] A. Laio,et al. Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamics. , 2006, The journal of physical chemistry. B.
[12] C. Tränkle,et al. Cannabidiol is an allosteric modulator at mu- and delta-opioid receptors , 2006, Naunyn-Schmiedeberg's Archives of Pharmacology.
[13] Matthew P. Repasky,et al. Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes. , 2006, Journal of medicinal chemistry.
[14] Jeremy R. Greenwood,et al. Epik: a software program for pKa prediction and protonation state generation for drug-like molecules , 2007, J. Comput. Aided Mol. Des..
[15] P. Sexton,et al. Allosteric GPCR modulators: taking advantage of permissive receptor pharmacology. , 2007, Trends in pharmacological sciences.
[16] C. Langmead,et al. Structure-Function Studies of Allosteric Agonism at M2 Muscarinic Acetylcholine Receptors , 2007, Molecular Pharmacology.
[17] M. Parrinello,et al. Well-tempered metadynamics: a smoothly converging and tunable free-energy method. , 2008, Physical review letters.
[18] Massimiliano Bonomi,et al. PLUMED: A portable plugin for free-energy calculations with molecular dynamics , 2009, Comput. Phys. Commun..
[19] Davide Provasi,et al. Exploring molecular mechanisms of ligand recognition by opioid receptors with metadynamics. , 2009, Biochemistry.
[20] P. Sexton,et al. Molecular Mechanisms of Action and In Vivo Validation of an M4 Muscarinic Acetylcholine Receptor Allosteric Modulator with Potential Antipsychotic Properties , 2010, Neuropsychopharmacology.
[21] Alexander D. MacKerell,et al. CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields , 2009, J. Comput. Chem..
[22] L. Devi,et al. Structural biology: How opioid drugs bind to receptors , 2012, Nature.
[23] Ying Xia,et al. Current research on opioid receptor function. , 2012, Current drug targets.
[24] Bryan L. Roth,et al. Structure of the human kappa opioid receptor in complex with JDTic , 2012, Nature.
[25] Aashish Manglik,et al. Structure of the δ-opioid receptor bound to naltrindole , 2012, Nature.
[26] O. Levran,et al. Opiate addiction and cocaine addiction: underlying molecular neurobiology and genetics. , 2012, The Journal of clinical investigation.
[27] L. Pardo,et al. Crystal structure of the μ-opioid receptor bound to a morphinan antagonist , 2012, Nature.
[28] Bryan L. Roth,et al. Structure of the Nociceptin/Orphanin FQ Receptor in Complex with a Peptide Mimetic , 2012, Nature.
[29] Jonathan A. Javitch,et al. Discovery of a Novel Selective Kappa-Opioid Receptor Agonist Using Crystal Structure-Based Virtual Screening , 2013, J. Chem. Inf. Model..
[30] Marta Filizola,et al. Grand opening of structure-guided design for novel opioids. , 2013, Trends in pharmacological sciences.
[31] M. Banks,et al. Discovery of positive allosteric modulators and silent allosteric modulators of the μ-opioid receptor , 2013, Proceedings of the National Academy of Sciences.
[32] B. Kieffer,et al. Opioid receptors: distinct roles in mood disorders , 2013, Trends in Neurosciences.
[33] Albert C. Pan,et al. Structural basis for modulation of a G-protein-coupled receptor by allosteric drugs , 2013, Nature.
[34] G. Pasternak,et al. Mechanistic Insights into the Allosteric Modulation of Opioid Receptors by Sodium Ions , 2014, Biochemistry.
[35] G. Pasternak. Opiate pharmacology and relief of pain. , 2014, Journal of clinical oncology : official journal of the American Society of Clinical Oncology.
[36] M. Banks,et al. Identification of Selective Agonists and Positive Allosteric Modulators for µ- and δ-Opioid Receptors from a Single High-Throughput Screen , 2014, Journal of biomolecular screening.
[37] Pankaj R. Daga,et al. Structure-Based Virtual Screening of the Nociceptin Receptor: Hybrid Docking and Shape-Based Approaches for Improved Hit Identification , 2014, J. Chem. Inf. Model..
[38] Bryan L. Roth,et al. Molecular control of δ-opioid receptor signalling , 2014, Nature.
[39] J. Traynor,et al. Positive allosteric modulators of the μ‐opioid receptor: a novel approach for future pain medications , 2015, British journal of pharmacology.
[40] Arthur Christopoulos,et al. Novel Allosteric Modulators of G Protein-coupled Receptors* , 2015, The Journal of Biological Chemistry.
[41] Anton Barty,et al. Structural basis for bifunctional peptide recognition at human δ-Opioid receptor , 2015, Nature Structural &Molecular Biology.
[42] Kathryn E. Livingston,et al. Discovery, synthesis, and molecular pharmacology of selective positive allosteric modulators of the δ-opioid receptor. , 2015, Journal of medicinal chemistry.
[43] M. Parrinello,et al. A time-independent free energy estimator for metadynamics. , 2015, The journal of physical chemistry. B.
[44] Davide Provasi,et al. The Dynamic Process of Drug-GPCR Binding at Either Orthosteric or Allosteric Sites Evaluated by Metadynamics. , 2015, Methods in molecular biology.