Aqueous solvent effects on structure and lowest electronic transition of methylene peroxide in an explicit solvent model

2009 ◽  
Vol 359 (1-3) ◽  
pp. 118-125 ◽  
Author(s):  
Jose Manuel Hermida-Ramón ◽  
Anders Öhrn ◽  
Gunnar Karlström
Keyword(s):  
Solvent Effects ◽  
Electronic Transition ◽  
Explicit Solvent ◽  
Aqueous Solvent ◽  
Solvent Model ◽  
Explicit Solvent Model

Hydrogen bonding interactions between arsenious acid and dithiothreitol/dithioerythritol at different pH values: A computational study under explicit solvent model

2021 ◽  
Author(s):  
Jinyu Shen ◽  
Xiuxiu Wu ◽  
Jingsong Yu ◽  
Fengqin Yin ◽  
Liling Hao ◽  
...  
Keyword(s):  
Computational Study ◽  
Functional Monomers ◽  
High Affinity ◽  
Ph Values ◽  
Hydrogen Bonding Interactions ◽  
Arsenious Acid ◽  
Explicit Solvent ◽  
Solvent Model ◽  
Explicit Solvent Model ◽  
Sulfhydryl Compounds

Sulfhydryl compounds are regarded as potential functional monomers for arsenious acid imprinted polymers due to their high affinity to arsenious acid in aqueous solution. However, the recognition and binding mechanism...

Explicit solvent model for spectral shift of acrolein and simulation with molecular dynamics

2006 ◽  
Vol 51 (24) ◽  
pp. 2951-2958 ◽  
Author(s):  
Quan Zhu ◽  
Jifeng Liu ◽  
Kexiang Fu ◽  
Keli Han ◽  
Xiangyuan Li
Keyword(s):  
Molecular Dynamics ◽  
Spectral Shift ◽  
Explicit Solvent ◽  
Solvent Model ◽  
Explicit Solvent Model
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