Crystallographic and Computational Study on Cationic Triply Hydrogen-Bonded Nucleobases without Direct Anionic Stabilization

Velle Alba; Cebollada Andrea; Ruiz Silvia; Guerra Celia Fonseca; Sanz Miguel Pablo J.

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Crystallographic and Computational Study on Cationic Triply Hydrogen-Bonded Nucleobases without Direct Anionic Stabilization

机译：没有直接阴离子稳定化的阳离子三氢键合核碱基的晶体学和计算研究

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[(1MeCH)(1MeC)] (I-3)center dot 2H(2)O (1MeC = 1-methylcytosine) (1) displays a single hemicytosinium i-motif, which is surrounded by four water molecules and interestingly does not exhibit direct interactions with anions. Quantum chemical calculations in water (SMD solvent model) reproduce accurately the geometry of the "water-submerged" cation 1. Furthermore, we performed stabilization and proton transfer studies, as well as an evaluation and rationalization of the influence of surrounding molecules enclosing lone electron pairs on triply hydrogen-bond connected nucleobases.

机译：[（1MeCH）（1MeC）]（I-3）中心点2H（2）O（1MeC = 1-甲基胞嘧啶）（1）显示单个半胞嘧啶i-基序，该基序被四个水分子包围，并且有趣的是，它不显示与阴离子直接相互作用。水中的量子化学计算（SMD溶剂模型）准确地再现了“水淹没”阳离子1的几何形状。此外，我们进行了稳定化和质子转移研究，并对包围单电子的周围分子的影响进行了评估和合理化氢键连接的三对核碱基上配对。

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《Crystal growth & design》 |2015年第12期|共6页
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Velle Alba; Cebollada Andrea; Ruiz Silvia; Guerra Celia Fonseca; Sanz Miguel Pablo J.;
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正文语种 eng
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1. Crystallographic and Computational Study on Cationic Triply Hydrogen-Bonded Nucleobases without Direct Anionic Stabilization [J] . Velle Alba, Cebollada Andrea, Ruiz Silvia, Crystal growth & design . 2015,第12期

机译：没有直接阴离子稳定化的阳离子三氢键合核碱基的晶体学和计算研究
2. Crystallographic and Computational Study on Cationic Triply Hydrogen-Bonded Nucleobases without Direct Anionic Stabilization [J] . Velle Alba, Cebollada Andrea, Ruiz Silvia, Crystal growth & design . 2015,第12期

机译：没有直接阴离子稳定化的阳离子三氢键合核碱基的晶体学和计算研究
3. Computational study and optimization experiment of nZVI modified by anionic and cationic polymer for Cr(Ⅵ) stabilization in soil: Kinetics and response surface methodology (RSM) [J] . Bian Hao, Wan Jiang, Muhammad Tariq, Environmental Pollution . 2021,第May期

机译：阴离子和阳离子聚合物改性NZVI的计算研究和优化实验，用于土壤中Cr（Ⅵ）稳定化：动力学与响应面法（RSM）
4. A Computational Approach for the Annotation of Hydrogen-Bonded Base Interactions in Crystallographic Structures of the Ribozymes [C] . Hazrina Yusof Hamdani, Peter J. Artymiuk, Mohd Firdaus-Raih UKM FST Postgraduate Colloquium . 2015

机译：核酶晶体结构中氢键基碱基相互作用的计算方法
5. STUDIES ON THE USE OF SURFACTANT SYSTEMS IN ANALYTICAL CHEMISTRY. PART I. THE DETERMINATION OF THE DISSOCIATION CONSTANTS OF OXINE AND 2-METHYLOXINE IN THE PRESENCE OF MICELLE-FORMING SURFACTANTS. PART II. THE DETERMINATION OF SOME OF METAL IONS WITH OXINE AND 2-METHYLOXINE IN ANIONIC, CATIONIC AND NON-IONIC SURFACTANTS. PART III. THE DETERMINATION OF NITRITE WITH 2-METHYLOXINE IN CATIONIC SURFACTANT. PART IV. THE DETERMINATION OF METAL IONS WITH. [D] . TSAO, FU-PAO. 1981

机译：表面活性剂系统在分析化学中的应用研究。第一部分。形成胶束的表面活性剂存在下氧和2-甲基氧肟的离解常数的测定。第二部分阴离子表面活性剂，阳离子表面活性剂和非离子表面活性剂中一些金属离子的含量测定，分别采用氧化和2-甲氧基。第三部分阳离子表面活性剂中2-甲基氧肟酸的亚硝酸根的测定第四部分金属离子的测定。
6. Correlation of crystallographically determined and computationally predicted hydrogen-bonded pairing configurations of nucleic acid bases. [O] . R L Ornstein, J R Fresco 1983

机译：晶体学上确定和计算预测的核酸碱基氢键配对构型的相关性。
7. Crystallographic and computational study on cationic triply hydrogen-bonded nucleobases without direct anionic stabilization [O] . Vellé Alba, Cebollada Andrea, Ruiz Silvia, 2017

机译：没有直接阴离子稳定的阳离子三氢键合核碱基的晶体学和计算研究
8. A high level Ab initio study of the anionic hydrogen-bonded complexes FH-CN-, FH-NC-, H2O-CN- and H2O-NC- [R] . Lee, Timothy J. 1989

机译：阴离子氢键复合物FH-CN-，FH-NC-，H2O-CN-和H2O-NC-的高水平ab initio研究

Crystallographic and Computational Study on Cationic Triply Hydrogen-Bonded Nucleobases without Direct Anionic Stabilization

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