A steered molecular dynamics method with adaptive direction adjustments

Biochemical and Biophysical Research Communications

Volumn 379, Issue 2, 2009, Pages 494-498

  Yang, Kun ^a   Liu, Xinli ^a   Wang, Xicheng ^a   Jiang, Hualiang ^b  

^a DALIAN UNIVERSITY OF TECHNOLOGY   (China)

^b SHANGHAI INSTITUTE OF MATERIA MEDICA   (China)

Author keywords

Dissociation pathway; Genetic algorithm; Information entropy; Metyrapone P450 3A4 complex; Steered molecular dynamics

Indexed keywords

CYTOCHROME P450 3A4; METYRAPONE;

ARTICLE; ENTROPY; GENETIC ALGORITHM; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN STRUCTURE; REACTION OPTIMIZATION; SIMULATION;

ALGORITHMS; COMPUTER SIMULATION; CYTOCHROME P-450 CYP3A; ENTROPY; ENZYME INHIBITORS; LIGANDS; MECHANICAL PROCESSES; METYRAPONE; MODELS, MOLECULAR; PROTEIN CONFORMATION;

EID: 58149526293     PISSN: 0006291X     EISSN: 10902104     Source Type: Journal    
DOI: 10.1016/j.bbrc.2008.12.099     Document Type: Article

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