Computational study on the structure and replication of DNA

机译：DNA的结构和复制的计算研究

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We present here our first attempts to use QM/MM and QM/QM methods to study the structure of DNA oligomers in solution and the process of replication of DNA, as well as the influence of the molecular environment on them. For the hydrogen bonds between DNA base pairs, the latter influence was previously shown to be of utmost importance for the comparison of experimental and theoretical results. The basic reaction of the replication process is a nucleophilic substitution (S_N2) reaction, for which we recently performed a benchmark study to assess the performance of various Density Functional Theory (DFT) approaches with respect to high-level reference data.

机译：我们在这里展示我们首次尝试使用QM / MM和QM / QM方法研究溶液中的DNA寡聚物的结构和DNA复制的过程，以及分子环境对它们的影响。对于DNA碱基对之间的氢键，先前的影响对于比较实验结果和理论结果先前显示为至关重要。复制过程的基本反应是亲核取代（S_N2）反应，我们最近对其进行了基准研究，以评估各种密度泛函理论（DFT）方法针对高级参考数据的性能。

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《Advances in Computational Methods in Sciences and Engineering 2005 vol.4A; Lecture Series on Computer and Computational Sciences; vol.4A》|2005年|P.980-982|共3页
会议地点 Loutraki(GR)
作者
M. Swart; F. M. Bickelhaupt;
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作者单位

Afdeling Theoretische Chemie, Faculteit der Exacte Wetenschappen, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands;

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原文格式 PDF
正文语种 eng
中图分类计算数学的应用;
关键词
DNA; density functional theory; QM/MM method; QM/QM method;

机译：DNA;密度泛函理论; QM / MM方法; QM / QM方法;

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专利

1. A Combined Computational and Experimental Study on the Structure-Regulation Relationships of Putative Mammalian DNA Replication Initiator GINS [J] . Reiko Hayashi, Takako Arauchi, Moe Tategu, Genomics Proteomics & Bioinformatics . 2006,第3期

机译：假定的哺乳动物DNA复制引发剂GINS的结构调控关系的组合计算和实验研究。
2. A Combined Computational and Experimental Study on the Structure-Regulation Relationships of Putative Mammalian {DNA} Replication Initiator {GINS} [J] . Reiko Hayashi, Takako Arauchi, Moe Tategu, Genomics, proteomics & bioinformatics . 2006,第3期

机译：假定的哺乳动物{DNA}复制引发剂{GINS}的结构-调控关系的组合计算和实验研究
3. A Combined Computational and Experimental Study on the Structure-Regulation Relationships of Putative Mammalian DNA Replication Initiator GINS [J] . Reiko Hayashi, Takako Arauchi, Moe Tategu, 基因组蛋白质组与生物信息学报（英文版） . 2006,第003期

机译：假定的哺乳动物DNA复制引发剂GINS的结构调控关系的组合计算和实验研究。
4. Computational study on the structure and replication of DNA [C] . M. Swart, F. M. Bickelhaupt Advances in Computational Methods in Sciences and Engineering 2005 vol.4A; Lecture Series on Computer and Computational Sciences; vol.4A . 2005

机译：DNA结构和复制的计算研究
5. Computational studies of structures and thermodynamics for benzo[c]phenanthrene diol epoxide DNA adducts: Relevance to DNA repair and replication. [D] . Wu, Min. 2004

机译：苯并[c]菲二醇环氧化物DNA加合物的结构和热力学计算研究：与DNA修复和复制的相关性。
6. A Combined Computational and Experimental Study on the Structure-Regulation Relationships of Putative Mammalian DNA Replication Initiator GINS [O] . Reiko Hayashi, Takako Arauchi, Moe Tategu, 2006

机译：假定的哺乳动物DNA复制引发剂GINS的结构调控关系的组合计算和实验研究。
7. A Combined Computational and Experimental Study on the Structure-Regulation Relationships of Putative Mammalian DNA Replication Initiator GINS [O] . Hayashi Reiko, Arauchi Takako, Tategu Moe, 2006

机译：假定的哺乳动物DNA复制引发剂GINS的结构-调节关系的组合计算和实验研究。
8. Structure-Activity Study of Paracetamol Analogues: Inhibition of Replicative DNASynthesis in V79 Chinese Hamster Cells [R] . Richard, A. M., Hongslo, J. K., Boone, P. F., 1991

机译：对乙酰氨基酚类似物的结构 - 活性研究：V79中国仓鼠细胞中复制DNa合成的抑制

Computational study on the structure and replication of DNA

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