Side Chain Dynamics in Poly(ethyl acrylate) Studied by Molecular Dynamics Simulation

1999 ◽  
Vol 72 (6) ◽  
pp. 1203-1211 ◽  
Author(s):  
Hiroaki Kikuchi ◽  
Kazuhiko Seki ◽  
Satoru Kuwajima ◽  
Norimasa Okui
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ethyl Acrylate ◽  
Dynamics Simulation ◽  
Side Chain ◽  
Chain Dynamics ◽  
Side Chain Dynamics

Molecular dynamics simulation study of xyloglucan adsorption on cellulose surfaces: effects of surface hydrophobicity and side-chain variation

Cellulose ◽  
2013 ◽  
Vol 21 (2) ◽  
pp. 1025-1039 ◽  
Author(s):  
Zhen Zhao ◽  
Vincent H. Crespi ◽  
James D. Kubicki ◽  
Daniel J. Cosgrove ◽  
Linghao Zhong
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Surface Hydrophobicity ◽  
Dynamics Simulation ◽  
Side Chain

scholarly journals The study on polycarboxylate superplasticizer with polyamine side chain using molecular dynamics simulation

2021 ◽  
Vol 2133 (1) ◽  
pp. 012013
Author(s):  
Xiaochen Lin ◽  
Pohsiang Chuang ◽  
Yunhui Fang
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Linear Structure ◽  
Reducing Agent ◽  
Dynamics Simulation ◽  
Side Chain ◽  
Water Molecules ◽  
Migration Ability ◽  
New Type

Abstract A new type of water-reducing agent, which contains polyamine side chains, has been theoretically studied utilizing molecular dynamics simulation (MD) in this research. The models of three types of water reducers in an aqueous solution, including SNF, PCE, and PCA, have been constructed, simulated, and analyzed. The results indicate that compared to the linear structure of SNF, the traditional PCE water-reducing agent has a stronger interaction with water molecules, so it has a better water-reducing effect. This stronger interaction is mainly provided by the side chain of PCE. PCA further enhances the hydrophilicity of its side chain based on PCE structure, leading to a stronger interaction on water molecules than traditional PCE molecules. The migration ability of water-reducing agents and other molecules in the system has been further explored. The diffusion coefficient of three water reducer molecules decreases in the following order: PCE>SNF>PCA. This is due to the interaction between molecules, especially the incompatible strength and quantity of hydrogen bonding.

scholarly journals Effects of charge states, charge sites and side chain interactions on conformational preferences of a series of model peptide ions

The Analyst ◽  
2015 ◽  
Vol 140 (20) ◽  
pp. 6933-6944 ◽  
Author(s):  
Chunying Xiao ◽  
Lisa M. Pérez ◽  
David H. Russell
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Gas Phase ◽  
Dynamics Simulation ◽  
Side Chain ◽  
Peptide Ions ◽  
Conformational Preference ◽  
Model Peptide ◽  
Factors Affecting ◽  
Conformational Preferences

The factors affecting conformational preference of gas phase peptide ions are investigated by IM-MS and molecular dynamics simulation.

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