Binding affinity between small molecules in solvent and polymer film using molecular dynamics simulations

dc.contributor.authorBatra, Romesh C.en
dc.contributor.departmentBiomedical Engineering and Mechanicsen
dc.date.accessioned2017-03-11T14:07:16Zen
dc.date.available2017-03-11T14:07:16Zen
dc.date.issued2017en
dc.description.abstractQuantifying the binding affinity of small molecules to a polymeric film is very important in understanding the adsorption phenomenon in food industry. Here we present a model based on molecular dynamics simulations in conjunction with the Metadynamics method to reconstruct the free energy barrier for desorption of small molecules from a polymer surface. We use this technique to find the binding affinity of five small binder molecules (C8, C9, C10, Eugenol and d-limonene) to a polymeric film in water solvent that is primarily due to the van der Waals, hydrogen bonding and electrostatic interactions. It is found that the small molecule binding is a spontaneous process, the binding affinity is affected by their molecular structure and polarity, the aldehydes (C8, C9, C10) have much higher affinity than the Eugenol and the d-limonene, the binding affinity increases with a rise in temperature, and the aldehydes show higher temperature sensitivity than the Eugenol and the d-limonene. These findings suggest the possibility of using the binding affinity, especially the binding free energy, to guide the design and selection of polymeric barrier materials.en
dc.description.versionPublished versionen
dc.format.extent152 - 160 (9) page(s)en
dc.format.mimetypeapplication/pdfen
dc.identifier.doihttps://doi.org/10.1016/j.colsurfa.2017.02.075en
dc.identifier.orcidBatra, RC [0000-0002-7191-2547]en
dc.identifier.urihttp://hdl.handle.net/10919/76617en
dc.identifier.volume522en
dc.language.isoenen
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.titleBinding affinity between small molecules in solvent and polymer film using molecular dynamics simulationsen
dc.title.serialColloids and Surfaces A: Physicochemical and Engineering Aspectsen
dc.typeArticle - Refereeden
dc.type.dcmitypeTexten
pubs.organisational-group/Virginia Techen
pubs.organisational-group/Virginia Tech/All T&R Facultyen
pubs.organisational-group/Virginia Tech/Engineeringen
pubs.organisational-group/Virginia Tech/Engineering/Biomedical Engineering and Mechanicsen
pubs.organisational-group/Virginia Tech/Engineering/COE T&R Facultyen

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