2005
DOI: 10.1002/cbic.200400207
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Homology Modeling and Molecular Dynamics Simulations of the Mu Opioid Receptor in a Membrane–Aqueous System

Abstract: Three types of opioid receptors-mu, delta, and kappa-belong to the rhodopsin subfamily in the G protein-coupled receptor superfamily. With the recent characterization of the high-resolution X-ray crystal structure of bovine rhodopsin, considerable attention has been focused on molecular modeling of these transmembrane proteins. In this study, a homology model of the mu opioid receptor was constructed based on the X-ray crystal structure of bovine rhodopsin. A phospholipid bilayer was built around the receptor,… Show more

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Cited by 48 publications
(46 citation statements)
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“…[32] Such an approach has for instance been applied for the optimization of GPCR receptor homology models in membranes or simplified membrane systems. [33][34][35][36][37] The literature provides numerous examples of molecular dynamics (MD) simulation studies of membrane proteins in explicit lipid bilayers, [38][39][40][41][42][43][44] simplified membrane-water systems, such as the octane slab developed by Sansom's lab, [43,45] and uniform solvent dielectric models. [46] Performing MD simulations of membrane proteins in explicit bilayer systems is an often applied approach to study membrane proteins.…”
Section: Introductionmentioning
confidence: 99%
“…[32] Such an approach has for instance been applied for the optimization of GPCR receptor homology models in membranes or simplified membrane systems. [33][34][35][36][37] The literature provides numerous examples of molecular dynamics (MD) simulation studies of membrane proteins in explicit lipid bilayers, [38][39][40][41][42][43][44] simplified membrane-water systems, such as the octane slab developed by Sansom's lab, [43,45] and uniform solvent dielectric models. [46] Performing MD simulations of membrane proteins in explicit bilayer systems is an often applied approach to study membrane proteins.…”
Section: Introductionmentioning
confidence: 99%
“…To better rationalize the effects of the substitution mutations based on their specific locations on the protein structure, we constructed a homology model of the HSV-1 gH/gL (NCBI accession numbers NP_044623 for gH and NP_044602 for gL) based on the X-ray structure of HSV-2 gH/gL (16), by using previously described methods (24,25). The modeling was done using the Prime module of the Schrodinger modeling package.…”
mentioning
confidence: 99%
“…While it is far from routine, the receptor model may also be simulated in the presence of lipid bilayer. Applying this to the mu-opioid receptor [70], for example, shows the TM bundle to become more compact, with implications for the binding site.…”
Section: Homology Model Buildingmentioning
confidence: 95%