Computational study of EGFR inhibition: Molecular dynamics studies on the active and inactive protein conformations

Journal of Molecular Modeling

Volumn 19, Issue 2, 2013, Pages 497-509

  Songtawee, Napat ^a   Gleeson, M Paul ^a   Choowongkomon, Kiattawee ^a  

^a KASETSART UNIVERSITY   (Thailand)

Author keywords

AMBER force field; EGFR; Gefitinib; GROMACS; Kinase; Lapatinib; Molecular dynamics

Indexed keywords

EPIDERMAL GROWTH FACTOR RECEPTOR; GEFITINIB; LAPATINIB;

ALPHA HELIX; ARTICLE; BINDING SITE; HYDROGEN BOND; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN STABILITY; PROTEIN STRUCTURE; WILD TYPE;

ADENOSINE TRIPHOSPHATE; BINDING SITES; DRUG DESIGN; HUMANS; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; KINETICS; MOLECULAR DYNAMICS SIMULATION; PROTEIN KINASE INHIBITORS; PROTEIN STRUCTURE, SECONDARY; PROTEIN STRUCTURE, TERTIARY; QUINAZOLINES; RECEPTOR, EPIDERMAL GROWTH FACTOR; STATIC ELECTRICITY; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 84877122657     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1559-0     Document Type: Article

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