Calculation of the electrostatic charges and energies for intercalation of aromatic drug molecules with DNA

Kostjukov V.V.; Khomytova N.M.; Hernandez Santiago A.A.; Licona Ibarra R.; Davies D.B.; Evstigneev M.P.

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Calculation of the electrostatic charges and energies for intercalation of aromatic drug molecules with DNA

机译：插入芳族药物分子与DNA的静电荷和能量的计算

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In this work, we analyzed the influence of the charge model on the magnitudes of atomic charges and electrostatic energies for the binding of aromatic drug molecules with DNA. The dependence of the charge and energy on the level of theory (HF, DFT (B3LYP), MP2, semi-empirical methods), basis set (STO-3G, 3-21G, 6-31G, 6-31G*, 6-31G**), method of charge computation (Mulliken, Natural Population Analysis, CHelpG, Merz-Kollman), and force field charge (CHARMM27, AMBER99) has been tracked for typical aromatic drugs of different structure and charge state. Recommendations and restrictions have been formulated for the use of particular approaches in charge/electrostatic energy calculations.

机译：在这项工作中，我们分析了电荷模型对芳香药物分子与DNA结合的原子电荷和静电能大小的影响。电荷和能量对理论水平（HF，DFT（B3LYP），MP2，半经验方法），基础集（STO-3G，3-21G，6-31G，6-31G *，6- 31G **），电荷计算方法（Mulliken，自然种群分析，CHelpG，Merz-Kollman）和力场电荷（CHARMM27，AMBER99）已针对不同结构和电荷状态的典型芳香药物进行了追踪。已针对在电荷/静电能量计算中使用特定方法制定了建议和限制。

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《International Journal of Quantum Chemistry》 |2011年第3期|共11页
作者
Kostjukov V.V.; Khomytova N.M.; Hernandez Santiago A.A.; Licona Ibarra R.; Davies D.B.; Evstigneev M.P.;
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正文语种 eng
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atomic charges; DNA intercalators; electrostatic energy;

机译：原子电荷DNA嵌入剂静电能;

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专利

1. Calculation of the electrostatic charges and energies for intercalation of aromatic drug molecules with DNA [J] . Kostjukov V.V., Khomytova N.M., Hernandez Santiago A.A., International Journal of Quantum Chemistry . 2011,第3期

机译：插入芳族药物分子与DNA的静电荷和能量的计算
2. Charge calculations in molecular mechanics 6: the calculation of partial atomic charges in nucleic acid bases and the electrostatic contribution to DNA base pairing [J] . Paul E. Smith, Raymond J. Abraham Nucleic acids research . 1988,第6期

机译：分子力学6中的电荷计算：核酸碱基中的部分原子电荷的计算以及静电对DNA碱基配对的贡献
3. Spectroscopic study of DNA hydrolysis, DNA intercalative, and electrostatic interaction activity exerted by drug based coordination compounds [J] . Patel M.N., Bhatt B.S., Dosi P.A. Zeitschrift fur Anorganische und Allgemeine Chemie . 2012,第1期

机译：药物配位化合物对DNA水解，DNA嵌入和静电相互作用活性的光谱研究
4. The photoexcited triplet state provides a quantitative measure of intercalating drug-DNA binding energies [C] . August H. Maki, Thomas V. Alfredson, Michael J. Waring Fluorescence Science and Technology . 2000

机译：光孔三重态的状态提供了嵌入药物-DNA结合能量的定量测量
5. Membrane Permeability Prediction of Drug-like Molecules with Molecular Dynamics and Free Energy Calculations =基於分子動力學和自由能計算的藥物分子膜滲透性預測 [D] . Tse, Chi Hang. 2020

机译：Membrane Permeability Prediction of Drug-like Molecules with Molecular Dynamics and Free Energy Calculations =基于分子动力学和自由能计算的药物分子膜渗透性预测
6. Charge calculations in molecular mechanics 6: the calculation of partial atomic charges in nucleic acid bases and the electrostatic contribution to DNA base pairing. [O] . R J Abraham, P E Smith 1988

机译：分子力学6中的电荷计算：核酸碱基中部分原子电荷的计算以及对DNA碱基配对的静电作用。
7. Charge calculations in molecular mechanics 6: the calculation of partial atomic charges in nucleic acid bases and the electrostatic contribution to DNA base pairing. [O] . Abraham, R J, Smith, P E 1988

机译：分子力学6中的电荷计算：核酸碱基中部分原子电荷的计算以及对DNA碱基配对的静电作用。

Calculation of the electrostatic charges and energies for intercalation of aromatic drug molecules with DNA

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