期刊
MOLECULES
卷 24, 期 1, 页码 -出版社
MDPI
DOI: 10.3390/molecules24010150
关键词
adduct; aflatoxin B-1; DNA; formamidopyrimidine; linear interaction energy; linear response approximation; free energy; molecular dynamics simulation; molecular structure; thermal stability
资金
- Slovenian Research Agency [J1-6736]
- Slovenian Ministry of Education, Science and Sport program grant F4F
Thermal stabilities of DNA duplexes containing Gua (g), alpha- (a) or beta-anomer of formamidopyrimidine-N7-9-hydroxy-aflatoxin B-1 (b) differ markedly (T-m: a < g < b), but the underlying molecular origin of this experimentally observed phenomenon is yet to be identified and determined. Here, by employing explicit-solvent molecular dynamics simulations coupled with free-energy calculations using a combined linear-interaction-energy/linear-response-approximation approach, we explain the quantitative differences in T-m in terms of three structural features (bulkiness, order, and compactness) and three energetical contributions (non-polar, electrostatic, and preorganized-electrostatic), and thus advance the current understanding of the relationships between structures, free energies, and thermal stabilities of DNA double helices.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据