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

Spectral Shift of the n → π* Transition for Acetone and Formic Acid with an Explicit Solvent Model

2011 ◽  
Vol 115 (3) ◽  
pp. 232-243 ◽  
Author(s):  
Yun-Kui Li ◽  
Quan Zhu ◽  
Xiang-Yuan Li ◽  
Ke-Xiang Fu ◽  
Xing-Jian Wang ◽  
...  
Keyword(s):  
Formic Acid ◽  
Spectral Shift ◽  
Explicit Solvent ◽  
Solvent Model ◽  
Explicit Solvent Model

scholarly journals Transport of polymer-modified nanoparticles in nanochannels coated with polymers

RSC Advances ◽  
2019 ◽  
Vol 9 (67) ◽  
pp. 38944-38951
Author(s):  
Lujuan Li ◽  
Qianqian Cao ◽  
Hao Liu ◽  
Zhiqing Gu ◽  
Ying Yu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Explicit Solvent ◽  
Solvent Model ◽  
Explicit Solvent Model ◽  
Dynamics Simulations

Using molecular dynamics simulations based on explicit-solvent model, we study migration of polymer-modified nanoparticles through nanochannels coated with polymers.

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...

Sign in / Sign up

Export Citation Format

Share Document