Methylated uracil dimers: potential energy and free energy surfaces

Kratochvil M.; Vacek J.; Jungwirth P.; Hobza P.; Engkvist O.

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Methylated uracil dimers: potential energy and free energy surfaces

机译：甲基化尿嘧啶二聚体：势能和自由能表面

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Theoretical analysis of the formation of 1-methyluracil, 3-methyluracil and 1,3-dimethyluracil dimers was performed. Stabilization energies of these dimers were evaluated with the Cornell et al. force field (J. Am. Chem. Soc., 1995, 117, 5179). In total 16, 13 and 15 energy minima were studied for the three dimers. Thermodynamic data were obtained with the rigid rotor-harmonic oscillator-ideal gas approximation. Furthermore, populations of various structures were determined by molecular dynamic simulations in the NVE microcanonical ensemble and numerical evaluation of the configuration integrals in the NVT canonical ensemble. The potential energy surfaces (PESs) and the free energy surfaces (FESs) of these dimers differ. The largest difference was found for the 1-methyluracil dimer where the global and first local minima on the PES and FES do not coincide. [References: 9]

机译：对1-甲基尿嘧啶，3-甲基尿嘧啶和1，3-二甲基尿嘧啶二聚体的形成进行了理论分析。这些二聚体的稳定能通过Cornell等人的方法进行评估。力场（J. Am。Chem。Soc。，1995，117，5179）。总共研究了三个二聚体的最小能量16、13和15。用刚性转子-谐波振荡器-理想气体近似值获得热力学数据。此外，通过NVE微规范集合中的分子动力学模拟和NVT规范集合中构型积分的数值评估，确定了各种结构的种群。这些二聚体的势能面（PESs）和自由能面（FESs）不同。发现最大的差异是1-甲基尿嘧啶二聚体，其中PES和FES的全局最小值和第一局部最小值不一致。 [参考：9]

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《Physical chemistry chemical physics: PCCP》 |2000年第10期|共6页
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Kratochvil M.; Vacek J.; Jungwirth P.; Hobza P.; Engkvist O.;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;物理学;
关键词
Ab-initio; Hartree-fock; Dynamics;

机译：从头开始;Hartree-fock;动力学;

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1. Methylated uracil dimers: potential energy and free energy surfaces [J] . Kratochvil M., Vacek J., Jungwirth P., Physical chemistry chemical physics: PCCP . 2000,第10期

机译：甲基化尿嘧啶二聚体：势能和自由能表面
2. Uracil Dimer: Potential Energy and Free Energy Surfaces. Ab Initio beyond Hartree-Fock and Empirical Potential Studies [J] . Martin Kratochvíl, Ola Engkvist, Ji#í #poner The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1998,第33a36期

机译：尿嘧啶二聚体：势能面和自由能面。 Hartree-Fock之外的从头算和经验潜能研究
3. Potential energy and free energy surfaces of all ten canonical and methylated nucleic acid base pairs:molecular dynamics and quantum chemical ab initio studies [J] . Martin Kabelac, Pavel Hobza The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2001,第24期

机译：所有十个规范和甲基化核酸碱基对的势能和自由能表面：分子动力学和量子化学从头算研究
4. Theoretical Studies on N-doped N-Methylated PBZT Model Compounds: Structures, Reorganization Energies and Reduction Potentials [C] . Xiaofeng F. Duan, Max D. Alexander Jr., Douglas D. Dudis The Meeting of the Electrochemical Society . 2001

机译：N-掺杂N-甲基化的PBZT模型化合物的理论研究：结构，重组能量和减少电位
5. Surface free energy of asphalt-aggregate system and performance analysis of asphalt concrete based on surface free energy. [D] . Cheng, Dingxin. 2002

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6. Comparative Exploration of Hydrogen Sulfide and Water Trans-Membrane Free Energy Surfaces via Orthogonal Space Tempering Free Energy Sampling [O] . Chao Lv, Erick W. Aitchison, Dongsheng Wu, -1

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7. Revisiting the Potential Energy Surface of the Stacked Cytosine Dimer: FNO-CCSD(T) Interaction Energies, SAPT Decompositions and Benchmarking [O] . -1

机译：重新探测堆叠胞嘧啶二聚体的潜在能量表面：FNO-CCSD（T）交互能量，SAPT分解和基准测试
8. Electronic Structure of the Noble Gas Dimer Ions. I. Potential Energy Curves and Spectroscopic Constants. [R] . Michels, H. H., Hobbs, R. H., Wright, L. A. 1978

机译：贵族气体二聚体离子的电子结构。 I.势能曲线和光谱常数。

Methylated uracil dimers: potential energy and free energy surfaces

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