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Structural and dynamical properties of polyethylenimine in explicit water at different protonation states: a molecular dynamics study

✍ Scribed by Choudhury, Chandan Kumar; Roy, Sudip


Book ID
118745224
Publisher
Royal Society of Chemistry
Year
2013
Tongue
English
Weight
992 KB
Volume
9
Category
Article
ISSN
1744-683X

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## Abstract An __ab initio__ quantum mechanical charge field molecular dynamics simulation was carried out for one methanol molecule in water to analyze the structure and dynamics of hydrophobic and hydrophilic groups. It is found that water molecules around the methyl group form a cage‐like struct