欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
Na^＋-G-四链体复合物是一个明显的极化体系,其形成或解离过程中,Na^＋的移动路线目前还不十分明确.σπ水平的原子-键电负性均衡方法融合进分子力学（ABEEMσπ/MM）模型除原子位点外,还明确地定义了孤对电子、σ键和π键的位置,并且各位点电荷随分子环境改变而浮动,因此能更好地反映该体系的极化现象.本文应用ABEEMσπ/MM方法研究了Na^＋-G-四平面复合物的性质,包括它的几何构型、电荷分布和结合能等,并在MP2/6-31G（d,p）水平上做了相应的从头算,两种结果十分吻合.Na^＋的存在改变了G-tetrad的氢键方式.通过比较Na＋各条移动路线中体系的结合能,预测G-四链体中三个Na^＋最有可能沿α方向依次移出.以上研究为进一步应用ABEEMσπ/MM模型进行G-四链体中离子交换通道的动力学模拟打下坚实的基础.
英文摘要：
The Na^＋-G-quadruplex complex is a polarized system and the mobility of Na^＋ during its formation or decomposition is still unclear. The atom bond electronegativity equalization method at the σπ level fused into molecular mechanics （ABEEMσπ/MM） model clearly defines the lone-pair electron, σ bond and π bond sites in addition to the atomic sites. The partial charge fluctuation is calculated in accordance with a change in the molecular environment and so this method should account well for the polarization effect. In this paper, we discuss some properties for the Na^＋-G- tetrad complex including its geometry, charge distribution, and binding energy according to the ABEEMσπ/MM method. We also investigate these properties for the Na^＋-G-tetrad complex using the ab initio method at the MP2/6- 31G（d,p） level. The ABEEMσπ/MM results are in good agreement with the ab initio results. The presence of Na^＋ changes the hydrogen bonds in the G-tetrad. By comparing the binding energy of the system for every Na^＋ mobile path, we predict that the most probable path is that three Na^＋ ions move away individually from the G-quadruplex along the σ orientation. This study lays a solid foundation for the dynamic simulation of ion exchange channels in a G- quadruplex using the ABEEMσπ/MM model.
同期刊论文项目
同项目期刊论文
Polarizable force field for water-dimethyl sulfoxide systems: II properties of mixtures by molecular
Calculating solvation energies by means of a fluctuating charge model combined with continuum solven
Theoretical investigation of the stereoselectivity of some Diels-Alder reactions involving cyclopent
Rapid Evaluation of the Binding Energies in Hydrogen-Bonded Amide–Thymine and Amide–Uracil Dimers in
Estimation on the Intramolecular 10-Membered Ring N-H center dot center dot center dot O=C Hydrogen-
ESTIMATION ON THE INTRAMOLECULAR 8-AND 12-MEMBERED RING N-H center dot center dot center dot O=C HYD
ABEEM sigma pi FLUCTUATING CHARGE FORCE FIELD APPLIED TO ALANINE DIPEPTIDE AND ALANINE DIPEPTIDE-WAT
Investigation of the Molecular Surface Area and Volume: Defined and Calculated by the Molecular Face
Theoretical studies on the hydration of formic acid by ab initio and ABEEM sigma pi fluctuating char
Investigation on the Individual Contributions of N-H center dot center dot center dot O=C and C-H ce
Theoretical studies of uracil-(H2O)(n) (n=1-7) clusters by ab initio and ABEEM sigma pi/MM fluctuati
Theoretical Analysis of Gas-Phase Front-Side Attack Identity S(N)2(C) and S(N)2(Si) Reactions with R
Molecular face - A novel molecular model showing both molecular spatial contour and frontier electro
MOLECULAR DYNAMICS STUDIES ON Fe2+, Co2+, AND Ni2+ AQUEOUS SOLUTIONS BASED ON ABEEM/MM FLUCTUATING C
Study on complexes of trypsin and its inhibitors by means of atom-bond electronegativity equalizatio
Modeling mechanisms of unusual benzene imine N6 adduct formation in carcinogenic reactions of arylni
期刊信息
位置：