Molecular dynamics and quantum mechanics study of the [2-oxo-N-phenyl-3-oxazolidinesulfonamide@β-cyclodextrin] complex

2016 
Abstract This article describes the processes of the formation of 2-oxo- N -phenyl-3-oxazolidinesulfonamide@β-cyclodextrin (ONPOS@β-CD) complex with molecular dynamics and quantum mechanics with the aim of determining the most important driving forces of the complexation. According to the results obtained from molecular dynamics simulation, hydrophobic forces are the most significant driving forces; whereas quantum mechanics calculations give rather hydrogen bonding interactions the predominate one in the complexation process.
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