The validation of molecular interaction among dimer chitosan with urea and creatinine using density functional theory: In application for hemodyalisis membrane

The formation of chitosan dimer and its interaction with urea and creatinine have been investigated at the density functional theory (DFT) level (B3LYP-D3/6–31++G**) to study the transport phenomena in hemodialysis membrane. The interaction energy of chitosan-creatinine and chitosan-urea complexes a...

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Bibliographic Details
Published in:International journal of biological macromolecules 2021-01, Vol.168, p.339-349
Main Authors: Siahaan, Parsaoran, Sasongko, Nurwarrohman Andre, Lusiana, Retno Ariadi, Prasasty, Vivitri Dewi, Martoprawiro, Muhamad Abdulkadir
Format: Article
Language:English
Subjects:
Chitosan
Chitosan - chemistry
Computational Chemistry - methods
Creatinine
Creatinine - chemistry
Electrons
Hemodialysis
Hydrogen Bonding
Membrane
Membranes - chemistry
Models, Molecular
Renal Dialysis - methods
Urea
Urea - chemistry
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Summary:The formation of chitosan dimer and its interaction with urea and creatinine have been investigated at the density functional theory (DFT) level (B3LYP-D3/6–31++G**) to study the transport phenomena in hemodialysis membrane. The interaction energy of chitosan-creatinine and chitosan-urea complexes are in range −4 kcal/mol 
ISSN:0141-8130
1879-0003
DOI:10.1016/j.ijbiomac.2020.12.052