Cooperativity effect involving drug–DNA/RNA intermolecular interaction: A B3LYP-D3 and MP2 theoretical investigation on ketoprofen⋯cytosine⋯H2O system

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2017.1400469 ◽

2017 ◽

Vol 36 (14) ◽

pp. 3587-3606 ◽

Author(s):

Jun-ping Zhen ◽

Xiao-chun Wei ◽

Wen-jing Shi ◽

Zhu-yuan Huang ◽

Bo Jin ◽

...

Keyword(s):

Intermolecular Interaction ◽

Theoretical Investigation ◽

Cooperativity Effect

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A theoretical investigation into the cooperativity effect between the H∙∙∙O and H∙∙∙F– interactions and electrostatic potential upon 1:2 (F–:N-(Hydroxymethyl)acetamide) ternary-system formation

Journal of Molecular Modeling ◽

10.1007/s00894-013-2011-9 ◽

2013 ◽

Vol 19 (12) ◽

pp. 5171-5185 ◽

Author(s):

Qing-ping Tian ◽

Yan-hong Wang ◽

Wen-jing Shi ◽

Shu-qin song ◽

Hai-fei Tang

Keyword(s):

Ternary System ◽

Theoretical Investigation ◽

Electrostatic Potential ◽

System Formation ◽

Cooperativity Effect

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Theoretical investigation into the cooperativity effect of 1,4-dimethoxy-d-glucosamine complex with Na+ and H2O

Journal of Molecular Modeling ◽

10.1007/s00894-020-04461-x ◽

2020 ◽

Vol 26 (8) ◽

Author(s):

Jin-an Zhao ◽

Fu-de Ren

Keyword(s):

Theoretical Investigation ◽

Cooperativity Effect

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A theoretical investigation into the cooperativity effect involving anionic hydrogen bond, thermodynamic property and aromaticity in Cl−⋯benzonitrile⋯H2O ternary complex

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2014.02.033 ◽

2014 ◽

Vol 1035 ◽

pp. 76-83 ◽

Author(s):

Guang-ming Zhao ◽

Yu-cun Liu ◽

Wen-jing Shi ◽

Tao Chai ◽

Sheng-dong Qin

Keyword(s):

Hydrogen Bond ◽

Thermodynamic Property ◽

Theoretical Investigation ◽

Ternary Complex ◽

Cooperativity Effect

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A B3LYP and MP2(full) theoretical investigation into the cooperativity effect between dihydrogen-bonding and H–M∙∙∙π (M = Li, Na, K) interactions among HF, MH with the π-electron donor C2H2, C2H4 or C6H6

Journal of Molecular Modeling ◽

10.1007/s00894-013-1840-x ◽

2013 ◽

Vol 19 (8) ◽

pp. 3153-3163 ◽

Author(s):

Jian-feng Guo ◽

Wen-jing Shi ◽

Fu-de Ren ◽

Duan-lin Cao ◽

Yuan-sheng Zhang

Keyword(s):

Theoretical Investigation ◽

Electron Donor ◽

Cooperativity Effect ◽

Dihydrogen Bonding

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A theoretical investigation of intermolecular interaction of a phthalimide based “on–off” sensor with different halide ions: tuning its efficiency and electro-optical properties

Theoretical Chemistry Accounts ◽

10.1007/s00214-008-0486-8 ◽

2008 ◽

Vol 122 (1-2) ◽

pp. 77-86 ◽

Author(s):

Shabbir Muhammad ◽

Chunguang Liu ◽

Liang Zhao ◽

Shuixing Wu ◽

Zhongmin Su

Keyword(s):

Optical Properties ◽

Intermolecular Interaction ◽

Theoretical Investigation ◽

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Theoretical investigation into the cooperativity effect between the intermolecular π∙π and H-bonding interactions in the curcumin∙cytosine∙H2O system

Journal of Molecular Modeling ◽

10.1007/s00894-018-3836-z ◽

2018 ◽

Vol 24 (10) ◽

Author(s):

Jie Pan ◽

Duan-lin Cao ◽

Fu-de Ren ◽

Jian-long Wang ◽

Lu Yang

Keyword(s):

Theoretical Investigation ◽

Cooperativity Effect

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Hydration and swelling: a theoretical investigation on the cooperativity effect of H-bonding interactions between p-hydroxy hydroxymethyl calix[4]/[5]arene and H2O by many-body interaction and density functional reactivity theory

Journal of Molecular Modeling ◽

10.1007/s00894-020-04442-0 ◽

2020 ◽

Vol 26 (7) ◽

Author(s):

Hui-ru Gong ◽

Fu-de Ren ◽

Lin-xiu Zhao ◽

Duan-lin Cao ◽

Jian-long Wang

Keyword(s):

Theoretical Investigation ◽

Density Functional ◽

Many Body ◽

Body Interaction ◽

Cooperativity Effect

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A B3LYP and MP2 theoretical investigation on the cooperativity effect between the XH⋯HM (X=F, Cl, Br; M=Li, Na, K) dihydrogen-bonding and HM⋯π interactions involving C6H6

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2013.07.026 ◽

2013 ◽

Vol 1020 ◽

pp. 81-90 ◽

Author(s):

Bao-hui Li ◽

Wen-jing Shi ◽

Fu-de Ren

Keyword(s):

Theoretical Investigation ◽

Π Interactions ◽

Cooperativity Effect ◽

Dihydrogen Bonding

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A theoretical investigation into the cooperativity effect on the TNT melting point under external electric field

Journal of Molecular Modeling ◽

10.1007/s00894-020-04624-w ◽

2021 ◽

Vol 27 (1) ◽

Author(s):

Fu-de Ren ◽

Wen-jing Shi ◽

Duan-lin Cao ◽

Yong-xiang Li ◽

Lin-lin Liu ◽

...

Keyword(s):

Melting Point ◽

Electric Field ◽

External Electric Field ◽

Theoretical Investigation ◽

Cooperativity Effect

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Theoretical investigation of amino-acid adsorption on hydroxylated quartz surfaces: dispersion can determine enantioselectivity

Physical Chemistry Chemical Physics ◽

10.1039/d0cp02827d ◽

2020 ◽

Vol 22 (29) ◽

pp. 16571-16578

Author(s):

Alastair J. Price ◽

Erin R. Johnson

Keyword(s):

Intermolecular Interaction ◽

Theoretical Investigation ◽

London Dispersion

Differences in London dispersion, the weakest intermolecular interaction, can be sufficient to impart enantioselectivity for amino-acid adsorption on quartz.

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