|
KMID : 0370220100540010062
|
|
Yakhak Hoeji
2010 Volume.54 No. 1 p.62 ~ p.66
|
|
|
Molecular Dynamics Simulation of Intercalation of Benzopyrene Motif in DNA
|
|
Park Kyung-Lae
Carlos de los Santos
|
|
|
Abstract
|
|
|
|
Benzopyrene is known to be one of the most powerful carcinogens which can build intercalated motif between base pairs in damaged DNA. The dimension of benzopyrene itself is much bigger than any of the DNA bases and thus the question whether the lesion of some base pair by insertion of benzopyrene can happen with or without a dramatic distortion of the helical structure is a highly interesting theme. In this work we used a molecular mechanics simulation using AMBER program package to go into the conformational characteristics. The condition of the insertion process of the benzopyrene motif from minor groove of the starting structure between the base pairs in the internal area of double helix was investigated using the molecular dynamics simulation at elevated temperature.
|
|
|
KEYWORD
|
|
|
lesion of DNA, intercalation, minor groove, molecular mechanics, molecular dynamics, watson-crick restraint, atomic charge modeling
|
|
|
FullTexts / Linksout information
|
|
|
|
|
|
Listed journal information
|
|
|