Free energy calculation on base specificity of drug – DNA interactions: Application to daunomycin and acridine intercalation into DNA
作者:
Piotr Cieplak,
Shashidhar N. Rao,
Peter D. J. Grootenhuis,
Peter A. Kollman,
期刊:
Biopolymers
(WILEY Available online 1990)
卷期:
Volume 29,
issue 4‐5
页码: 717-727
ISSN:0006-3525
年代: 1990
DOI:10.1002/bip.360290406
出版商: Wiley Subscription Services, Inc., A Wiley Company
数据来源: WILEY
摘要:
AbstractWe present the results of free energy perturbation/molecular dynamics studies on B‐DNA · daunomycin and B‐DNA · 9‐aminoacridine complexes as well as on B‐DNA itself in order to calculate the free energy differences between complexes having different base pair sequences. The results generally reproduce the trends observed experimentally, i.e., preferences of acridine and daunomycin to bind to a specific base sequence in the DNA. This is encouraging, given the simplicity of the molecular mechanical/dynamical model in which solvent is not explicitly
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