Binding site characterization of G protein-coupled receptor by alanine-scanning mutagenesis using molecular dynamics and binding free energy approach: Application to C-C chemokine receptor-2 (CCR2)

Molecular Diversity

Volumn 16, Issue 2, 2012, Pages 401-413

  Chavan, Swapnil ^a   Pawar, Shirishkumar ^a   Singh, Rajesh ^a   Sobhia, M Elizabeth ^a  

^a NATIONAL INSTITUTE OF PHARMACEUTICAL EDUCATION AND RESEARCH NIPER   (India)

Author keywords

CCR2; Hot spots; In silico alanine scanning mutagenesis; MM GBSA; Molecular dynamics

Indexed keywords

ALANINE; CHEMOKINE RECEPTOR CCR2; N [4 [[[6,7 DIHYDRO 2 (4 METHYLPHENYL) 5H BENZOCYCLOHEPTEN 8 YL]CARBONYL]AMINO]BENZYL] N,N DIMETHYL 2H TETRAHYDROPYRAN 4 AMINIUM CHLORIDE;

ALANINE SCANNING MUTAGENESIS; ARTICLE; BINDING SITE; COMPUTER MODEL; DRUG RECEPTOR BINDING; HUMAN; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MUTAGENESIS; MUTATION; PRIORITY JOURNAL; WILD TYPE;

ALANINE; BINDING SITES; MOLECULAR DYNAMICS SIMULATION; MUTAGENESIS; RECEPTORS, CCR2;

EID: 84864689601     PISSN: 13811991     EISSN: 1573501X     Source Type: Journal    
DOI: 10.1007/s11030-012-9368-z     Document Type: Article

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