Characterizing the dynamics and ligand-specific interactions in the human leukocyte elastase through molecular dynamics simulations

Journal of Chemical Information and Modeling

Volumn 51, Issue 7, 2011, Pages 1690-1702

  Estácio, Sílvia G ^a   Moreira, Rui ^a   Guedes, Rita C ^a  

^a RESEARCH INSTITUTE FOR MEDICINES IMED ULISBOA   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; BINDING ENERGY; ENZYMES; FREE ENERGY; LIGANDS; PULMONARY DISEASES;

CHRONIC OBSTRUCTIVE PULMONARY DISEASE; CONFORMATIONAL CHANGE; FREE-ENERGY CALCULATIONS; INDUCED-FIT MECHANISM; INHIBITOR BINDING FREE ENERGIES; MOLECULAR DYNAMICS SIMULATIONS; SPECIFIC INTERACTION; STRUCTURE BASED DRUG DESIGNS;

MOLECULAR DYNAMICS;

ENZYME INHIBITOR; LEUKOCYTE ELASTASE; LIGAND;

ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; DRUG ANTAGONISM; DRUG DESIGN; HUMAN; METABOLISM; MOLECULAR DYNAMICS; PROTEIN STABILITY; THERMODYNAMICS;

BINDING SITES; DRUG DESIGN; ENZYME INHIBITORS; HUMANS; LEUKOCYTE ELASTASE; LIGANDS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; PROTEIN STABILITY; THERMODYNAMICS;

EID: 79960707811     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci200076k     Document Type: Article

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