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.

引用

页码：167 / 173

页数：7

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