Beyond standard molecular dynamics: Investigating the molecular mechanisms of G protein-coupled receptors with enhanced molecular dynamics methods

Advances in Experimental Medicine and Biology

Volumn 796, Issue , 2014, Pages 95-125

  Johnston, Jennifer M ^a   Filizola, Marta ^a  

^a MOUNT SINAI SCHOOL OF MEDICINE   (United States)

Author keywords

Biased simulations; Coarse graining; Dimers; Enhanced methods; Free energy calculations; GPCR activation; GPCR dynamics; GPCR function; GPCR structure; Ligand recognition; Metadynamics; Molecular mechanisms; Oligomerization; Umbrella sampling

Indexed keywords

G PROTEIN COUPLED RECEPTOR; METABOTROPIC RECEPTOR 2; PALMITOYLOLEOYLPHOSPHATIDYLCHOLINE; PHOSPHATIDYLCHOLINE; UNCLASSIFIED DRUG;

ALGORITHM; ARTICLE; BINDING SITE; CONFORMATIONAL TRANSITION; DIMERIZATION; LIGAND BINDING; MATHEMATICAL MODEL; MOLECULAR DYNAMICS; MOLECULAR MODEL; MOLECULAR RECOGNITION; MOLECULAR STABILITY; OLIGOMERIZATION; PRIORITY JOURNAL; PROTEIN ANALYSIS; PROTEIN BINDING; PROTEIN FUNCTION; PROTEIN INTERACTION; SEQUENCE HOMOLOGY; STRUCTURE ANALYSIS; BINDING AFFINITY; COARSE GRAINED REPRESENTATION; COMBINED ADIABATIC BIASED MOLECULAR DYNAMICS; COMPUTER SIMULATION; CONTROLLED STUDY; ENHANCED MOLECULAR DYNAMICS; FORCED LIGAND UNBINDING; HOMOLOGY MODEL; LIGAND RECOGNITION; LIPID BILAYER; MOLECULAR BIOLOGY; PROTEIN ASSEMBLY; PROTEIN DOMAIN; PROTEIN SECONDARY STRUCTURE; PROTEIN STRUCTURE, FUNCTION AND VARIABILITY; RANDOM ACCELERATION MOLECULAR DYNAMICS; SIMULATION ALGORITHM; SPONTANEOUS SELF ASSEMBLY; STEERED MOLECULAR DYNAMICS; STRUCTURE ACTIVITY RELATION; TRANSMEMBRANE DOMAIN; WELL TEMPERED METADYNAMICS;

EID: 84934442413     PISSN: 00652598     EISSN: None     Source Type: Book Series    
DOI: 10.1007/978-94-7-7423-0_6     Document Type: Article

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