ATOMIC CHARGES FOR DNA CONSTITUENTS DERIVED FROM SINGLE-CRYSTAL X-RAY-DIFFRACTION DATA

被引：49
作者：
PEARLMAN, DA
KIM, SH
机构：
[1] UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
[2] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
来源：
JOURNAL OF MOLECULAR BIOLOGY | 1990年 / 211卷 / 01期
关键词：
D O I：
10.1016/0022-2836(90)90019-I
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：
We have derived a complete set of atomic charges for DNA from very high resolution, low temperature, single-crystal X-ray diffraction data, collected for a variety of nucleosides and nucleotides: cytidine; deoxycytidine 5′-monophosphate; deoxythymidine; guanosine 5′-monophosphate; deoxyadenosine; adenosine. This set of charges represents the first experimentally based parameterization of an important term in the energy function used in most modeling of DNA. The resulting charges are in good agreement with chemical intuition and experimental observations. They also agree qualitatively with the theoretically derived values now commonly used, but numerous and significant quantitative differences are observed. Possible reasons for the quantitative disagreement are discussed. An averaged set of charges (derived from the experimental results), which can be used in DNA modeling calculations, is presented. © 1990.
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收藏
页码：171 / 187
页数：17
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