Binding affinity between small molecules in solvent and polymer film using molecular dynamics simulations
dc.contributor.author | Batra, Romesh C. | en |
dc.contributor.department | Biomedical Engineering and Mechanics | en |
dc.date.accessioned | 2017-03-11T14:07:16Z | en |
dc.date.available | 2017-03-11T14:07:16Z | en |
dc.date.issued | 2017 | en |
dc.description.abstract | Quantifying 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.version | Published version | en |
dc.format.extent | 152 - 160 (9) page(s) | en |
dc.format.mimetype | application/pdf | en |
dc.identifier.doi | https://doi.org/10.1016/j.colsurfa.2017.02.075 | en |
dc.identifier.orcid | Batra, RC [0000-0002-7191-2547] | en |
dc.identifier.uri | http://hdl.handle.net/10919/76617 | en |
dc.identifier.volume | 522 | en |
dc.language.iso | en | en |
dc.rights | In Copyright | en |
dc.rights.uri | http://rightsstatements.org/vocab/InC/1.0/ | en |
dc.title | Binding affinity between small molecules in solvent and polymer film using molecular dynamics simulations | en |
dc.title.serial | Colloids and Surfaces A: Physicochemical and Engineering Aspects | en |
dc.type | Article - Refereed | en |
dc.type.dcmitype | Text | en |
pubs.organisational-group | /Virginia Tech | en |
pubs.organisational-group | /Virginia Tech/All T&R Faculty | en |
pubs.organisational-group | /Virginia Tech/Engineering | en |
pubs.organisational-group | /Virginia Tech/Engineering/Biomedical Engineering and Mechanics | en |
pubs.organisational-group | /Virginia Tech/Engineering/COE T&R Faculty | en |