Complexation Dynamics of Calcium Ion in Chitosan Monomer: A Theoretical Assessment from the Gas-Phase to Microsolvation Environments
Lilian Tatiane Camargo,
Wilson Roberto Lopes Filho,
Flávio Shances Neto
et al.
Abstract:This study investigates the interaction between calcium ions and glucosamine molecules (GlcN) gas-phase and the interaction of calcium ion with GlcN in the microsolvation environments using Car Parrinello molecular dynamics and density functional theory. Our findings reveal stable complexation between GlcN and calcium ions at various molecular sites in gas-phase and in the microsolvation environments. Furthermore, the Quantum Theory of Atoms in Molecules (QTAIM) analyses indicate a predominantly ionic characte… Show more
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