Assessment of new anti-HER2 ligands using combined docking, QM/MM scoring and MD simulation

Journal of Molecular Graphics and Modelling

Volumn 40, Issue , 2013, Pages 91-98

  Ahmed, Marawan ^a   Sadek, Maiada M ^b   Serrya, Rabah A ^c   Kafafy, Abdel Hamid N ^d   Abouzid, Khaled A ^c   Wang, Feng ^a  

^a SWINBURNE UNIVERSITY OF TECHNOLOGY   (Australia)

^b October University for Modern Sciences and Arts   (Egypt)

^c African Union Organization St Abbassia   (Egypt)

^d Assiut University   (Egypt)

Author keywords

AMBER; HER2; Molecular dynamics; Protein kinase; QM MM scoring

Indexed keywords

ACTIVE COMPOUNDS; ACTIVE SITE; ANTICANCER DRUG; CHEMOTHERAPEUTIC AGENTS; HER2; HUMAN EPIDERMAL GROWTH FACTOR; INDUCED FIT; MD SIMULATION; PROTEIN KINASE; QM/MM SCORING; SCORING FUNCTIONS; STABILITY PARAMETERS;

AMBER; COMPUTER SIMULATION; PROTEINS;

MOLECULAR DYNAMICS;

EPIDERMAL GROWTH FACTOR RECEPTOR 2; EPIDERMAL GROWTH FACTOR RECEPTOR KINASE INHIBITOR;

ARTICLE; DRUG ACTIVITY; DRUG BINDING; DRUG STABILITY; DRUG STRUCTURE; DRUG SYNTHESIS; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; SCORING SYSTEM;

ANTINEOPLASTIC AGENTS; DRUG DESIGN; HUMANS; LIGANDS; MODELS, MOLECULAR; PROTEIN BINDING; QUANTUM THEORY; RECEPTOR, ERBB-2; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84872801584     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2012.12.001     Document Type: Article

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