Interactions between Methylene Blue and Pullulan According to Molecular Orbital Calculations

A methylene blue (MB) indicator embedded in sodium alginate (SA) film was previously examined for detecting active oxygen species. In a previous study, spectrometry was used to identify and characterize the MB/SA complex. However, the decolorization mechanism was not fully assessed. In this study, our aim is to conduct computational calculations at the B3LYP/6-31G(d) level to clarify the exact types and positions of the interaction that cause the decolorization in MB. The results demonstrate that MB/SA interacts with carboxylates (-COO(superscript)-(superscript)) of SA and the N, C, and S atoms of MB, confirming previous experimental observations.

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Electronic Properties for Medicine Inhibiting Cancer Metastasis (2) : Molecular Mechanics and Molecular Orbital Calculations for Urokinase

Journal of Computer Aided Chemistry ◽

10.2751/jcac.5.70 ◽

2004 ◽

Vol 5 ◽

pp. 70-78 ◽

Cited By ~ 3

Author(s):

Naoya Tsumura ◽

Fumitaka Sugiura ◽

Hiroshi Kobayashi ◽

Noriyuki Kurita

Keyword(s):

Electronic Properties ◽

Molecular Mechanics ◽

Molecular Orbital ◽

Cancer Metastasis ◽

Molecular Orbital Calculations

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Atomic and electronic structures of boron nitride nanohorns studied by high-resolution electron microscopy and molecular orbital calculations

Diamond and Related Materials ◽

10.1016/j.diamond.2004.12.050 ◽

2005 ◽

Vol 14 (3-7) ◽

pp. 1183-1189 ◽

Cited By ~ 11

Author(s):

Atsushi Nishiwaki ◽

Takeo Oku

Keyword(s):

Electron Microscopy ◽

High Resolution ◽

Boron Nitride ◽

Molecular Orbital ◽

Electronic Structures ◽

High Resolution Electron Microscopy ◽

Molecular Orbital Calculations ◽

Resolution Electron

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Proposal of novel natural inhibitors of severe acute respiratory syndrome coronavirus 2 main protease: Molecular docking and ab initio fragment molecular orbital calculations

Biophysical Chemistry ◽

10.1016/j.bpc.2021.106608 ◽

2021 ◽

Vol 275 ◽

pp. 106608

Author(s):

Divya Shaji ◽

Shohei Yamamoto ◽

Ryosuke Saito ◽

Ryo Suzuki ◽

Shunya Nakamura ◽

...

Keyword(s):

Molecular Docking ◽

Severe Acute Respiratory Syndrome ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Fragment Molecular Orbital ◽

Main Protease ◽

Natural Inhibitors

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A pairwise additivity scheme for conformational energies of substituted ethanes

Proceedings of the Royal Society of London Series A - Mathematical and Physical Sciences ◽

10.1098/rspa.1975.0048 ◽

1975 ◽

Vol 343 (1632) ◽

pp. 1-10 ◽

Cited By ~ 9

Keyword(s):

Large Deviations ◽

Ab Initio ◽

Dihedral Angle ◽

Molecular Orbital ◽

Methyl Groups ◽

Molecular Orbital Calculations ◽

Linear Combinations ◽

Strongly Interacting ◽

Conformational Energies

Ab initio molecular orbital calculations are used to explore additivity in the conformational energies of poly-substituted ethanes in terms of conformational energies of ethane and appropriate mono- and 1,2-di-substituted derivatives. Such relations would allow complex calculations for poly-substituted ethanes to be replaced by much simpler ones on a small number of parent molecules. General expressions for the linear combinations are derived from the assumption that interactions between vicinal substituents are pairwise additive and depend only on the vicinal dihedral angle. The additivity scheme is tested for 15 ethanes, di-, tri- or tetrasubstituted by cyano and methyl groups and for a smaller number of fluoroethanes. Additivity applies to within 0.1- 0.3 k J mol -1 in the methylethanes and mostly to within about 0.7- 0.8 kJ mol -1 in cyanoethanes. Large deviations are found among the geminally substituted fluoroethanes. It is suggested that the additivity approximation is most successful in the absence of strongly interacting geminal groups. Predictions are made of conformational energies of ten hexa(cyano- and methyl-) substituted ethanes.

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