FREE-ENERGY CALCULATIONS PREDICT SEQUENCE SPECIFICITY IN DNA-DRUG COMPLEXES

被引：4
|
作者：
HARD, T
NILSSON, L
机构：
[1] Department of Medical Biophysics, Karolinska Institutet, Stockholm
来源：
NUCLEOSIDES & NUCLEOTIDES | 1992年 / 11卷 / 01期
关键词：
D O I：
10.1080/07328319208021159
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
Molecular dynamics simulations of DNA-netropsin complexes in water were performed using the thermodynamic cycle-perturbation method to calculate the free energy difference between complexes with an adenine-containing binding site and corresponding complexes where adenines are replaced by 2,6-diaminopurines (dap). The calculations predict a free energy difference of 3.7 +/- 0.9 kcal/mol (at 300K) in favour of netropsin binding to an (AATT)2 DNA sequence compared to a (dapdapTT)2 sequence.
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页码：167 / 173
页数：7
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