SCOPUS 정보 검색 플랫폼

Journal of Computer-Aided Molecular Design

Volumn 25, Issue 8, 2011, Pages 729-742

A QM/MM study of the binding of RAPTA ligands to cathepsin B

(3) Ciancetta, Antonella a Genheden, Samuel b Ryde, Ulf b

a UNIVERSITY OF CHIETI (Italy)

b CHEMICAL CENTER (Sweden)

Author keywords

Anticancer drugs; Cathepsin B; Continuum solvation; Ligand binding affinities; QM MM; QM MM PBSA; Ruthenium

Indexed keywords

BINDING ENERGY; COMPLEXATION; CRYSTAL STRUCTURE; LIGANDS; METAL COMPLEXES; MOLECULAR DYNAMICS; MOLECULAR MODELING; QUANTUM THEORY; SOLVATION;

ANTICANCER DRUG; CATHEPSIN B; CONTINUUM SOLVATIONS; DYNAMICS SIMULATION; LIGAND BINDING AFFINITY; MM-PBSA; QUANTUM MECHANICAL; QUANTUM MECHANICAL/MM; QUANTUM MECHANICAL/MM-PBSA;

PROTEINS;

ANTINEOPLASTIC METAL COMPLEX; CATHEPSIN B; RUTHENIUM ARENE 1,3,5 TRIAZA 7 PHOSPHATRICYCLO[3.3.1.1]DECANE COMPLEX; RUTHENIUM COMPLEX; UNCLASSIFIED DRUG;

ANTINEOPLASTIC ACTIVITY; ARTICLE; BINDING AFFINITY; CONTROLLED STUDY; CRYSTAL STRUCTURE; DRUG PROTEIN BINDING; DRUG STRUCTURE; ENTROPY; ENZYME ACTIVE SITE; ENZYME STRUCTURE; HYDROGEN BOND; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PRIORITY JOURNAL; QUANTUM MECHANICS; SOLVATION; STATIC ELECTRICITY; STRUCTURE ACTIVITY RELATION;

EID: 80055066394 PISSN: 0920654X EISSN: 15734951 Source Type: Journal
DOI: 10.1007/s10822-011-9448-7 Document Type: Article

Times cited : (35)

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