A combined NMR and molecular dynamics simulation study to determine the conformational properties of agonists and antagonists against experimental autoimmune encephalomyelitis

Bioorganic and Medicinal Chemistry

Volumn 16, Issue 5, 2008, Pages 2171-2182

  Mantzourani, Efthimia D ^a,b   Blokar, Klemen ^c   Tselios, Theodore V ^b   Matsoukas, John M ^b   Platts, James A ^d   Mavromoustakos, Thomas M ^a,e   Grdadolnik, Simona Golič ^c  

^a INSTITUTE OF BIOLOGY   (Greece)

^b UNIVERSITY OF PATRAS   (Greece)

^c NATIONAL INSTITUTE OF CHEMISTRY   (Slovenia)

^d CARDIFF UNIVERSITY   (United Kingdom)

^e UNIVERSITY OF ATHENS   (Greece)

Author keywords

Agonist antagonist activity; Bioactive conformation; Molecular dynamics; NMR

Indexed keywords

ALANINE; ARGININE; AUTOANTIGEN; DIMETHYL SULFOXIDE; EPITOPE; HLA DR2 ANTIGEN; LIGAND; MYELIN BASIC PROTEIN; MYELIN BASIC PROTEIN[87-99]; T LYMPHOCYTE RECEPTOR; UNCLASSIFIED DRUG;

ALLERGIC ENCEPHALOMYELITIS; ANTIBODY COMBINING SITE; ARTICLE; MOLECULAR DYNAMICS; MULTIPLE SCLEROSIS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; NUCLEAR OVERHAUSER EFFECT; PATHOGENESIS; PROTEIN ANALYSIS; PROTEIN CONFORMATION; PROTEIN PROTEIN INTERACTION; PROTEIN STRUCTURE; SIMULATION; X RAY CRYSTALLOGRAPHY;

ALKALINE PHOSPHATASE; AMIDES; AMINO ACID SEQUENCE; ANIMALS; COMPUTER SIMULATION; ENCEPHALOMYELITIS, AUTOIMMUNE, EXPERIMENTAL; HYDROGEN BONDING; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR SEQUENCE DATA; MYELIN BASIC PROTEINS; PROTONS; TEMPERATURE;

EID: 40749093597     PISSN: 09680896     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmc.2007.11.083     Document Type: Article

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