Parallel-slipped π−π electron-donor−acceptor in adsorption process: Molecular dynamics simulation

2022 ◽  
Vol 111 ◽  
pp. 108100
Zhen Chen ◽  
Wei Ma ◽  
Guang Lu ◽  
Jinglu Hu ◽  
Zhe Zhang ◽  
2017 ◽  
Vol 5 (37) ◽  
pp. 9602-9610 ◽  
Makoto Yoneya ◽  
Satoshi Matsuoka ◽  
Jun’ya Tsutsumi ◽  
Tatsuo Hasegawa

The direction of π-stacking in a polymer thin film is crucially important in applications of semiconducting polymers.

Molecules ◽  
2021 ◽  
Vol 26 (18) ◽  
pp. 5660
Fengfeng Gao

Biofouling is one of the most difficult problems in the field of marine engineering. In this work, molecular dynamics simulation was used to study the adsorption process of mussel protein on the surface of two antifouling films—hydrophilic film and hydrophobic film—trying to reveal the mechanism of protein adsorption and the antifouling mechanism of materials at the molecular level. The simulated conclusion is helpful to design and find new antifouling coatings for the experiments in the future.

Kohei Nishikawa ◽  
Hirotoshi Akiyama ◽  
Kazuhiro Yagishita ◽  
Hitoshi Washizu

Newly formed metal surface is often unstable and becomes stable when it is terminated with another molecule, but the original color and properties may be diminished when it is covered with oxygen or gasses in atmosphere. Anti-copper-corrosion additives adsorb onto the surface of copper and it is used in order to prevent this phenomena and save copper’s color and properties [1]. There are few molecule findings about anti-copper-corrosion additive, however, and the mechanism of adsorbtion onto the surface of cupper and prevent corrosion. Recently, real-time instrumentation technique using Otto-SPR was proposed, and it is becoming possible to observe how additives adsorb onto the surface in molecular level [2].

2014 ◽  
Vol 13 (03) ◽  
pp. 1440010 ◽  
Kiattisak Lugsanangarm ◽  
Sirirat Kokpol ◽  
Arthit Nueangaudom ◽  
Somsak Pianwanit ◽  
Nadtanet Nunthaboot ◽  

The homotetramer pyranose 2-oxidase (P2O) from Tetrametes multicolor contains flavin adenine dinucleotide (FAD) as a cofactor, and displays two conformers with different transient fluorescence spectra and lifetimes (ca. 0.1 ps and 360 ps). The ultrashort lifetimes of isoalloxazine (Iso) are ascribed to the photoinduced electron transfer (ET) from Trp168 to the excited Iso. Here, the structural heterogeneity among the four subunits in solution was studied by means of molecular dynamics simulation (MDS). The ET donor–acceptor distances in crystal and solution were compared. The distribution of the H-bond distances between Iso and the surrounding amino acids revealed appreciable differences among the four subunits. The structural fluctuations in two distant places were examined for the Iso-P and Iso-Q distances (where P and Q are Trp or Tyr) with the correlation coefficients between Iso-P and Iso-Q distances, revealing cooperative motions even though P and Q were more than 1 nm apart and located in different subunits. Moreover, distributions of the distances between Iso and its closest ionic amino acids markedly differed among the four subunits. Electrostatic (ES) energies between the Iso anion and the ionic amino acids in the entire protein were obtained using a static dielectric constant of 1. The ES energy in each subunit was strongly influenced by the other subunits, whilst the distributions of the ES energies greatly differed among the four subunits. This heterogeneous distribution of the ES energy between subunits may contribute to the large differences in the experimentally detected ET rates.

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