Conformational and electronic study of dopamine interacting with the D2 dopamine receptor
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DOI: 10.1002/jcc.26361
Abstract: We report an exhaustive conformational and electronic study on dopamine (DA) interacting with the D2 dopamine receptor (D2DR). For the first time, the complete surface of the conformational potential energy of the complex DA/D2DR is… read more here.
Keywords: electronic study; dopamine; study dopamine; study ... See more keywords
A DFT study of the conformational and electronic properties of echinatin, a retrochalcone, and its anion in the gas phase and aqueous solution
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DOI: 10.1007/s11224-020-01598-6
Abstract: Echinatin (Ech), a characteristic retrochalcone isolated from liquorice, a widely used herbal medicine, has been investigated in detail in terms of its conformational and electronic properties in different dielectric media using density functional calculations. Natural… read more here.
Keywords: retrochalcone; electronic properties; study conformational; dft study ... See more keywords
Conformational and electronic properties of hydroquinone adsorption on C60 fullerenes: Doping atom, solvent and basis set effects
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DOI: 10.1016/j.molstruc.2018.04.092
Abstract: Abstract Hydroquinone (HQ) is widely used as a reducing agent with well-known antioxidant properties. The interaction with pristine and doped fullerenes seems to have a promising research field particularly for the drug delivery and sensor… read more here.
Keywords: properties hydroquinone; hydroquinone adsorption; basis; electronic properties ... See more keywords