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.
Keywords:
- Correction
- Source
- Cite
- Save
- Machine Reading By IdeaReader
21
References
2
Citations
NaN
KQI