A Comparison between the Lower Critical Solution Temperature Behavior of Polymers and Biomacromolecules
| dc.contributor.author | Xie, Yuxin | en |
| dc.contributor.author | Li, Nan K. | en |
| dc.contributor.author | Singh, Abhishek | en |
| dc.contributor.author | Deshmukh, Sanket A. | en |
| dc.contributor.author | Yingling, Yaroslava G. | en |
| dc.date.accessioned | 2022-03-28T14:02:55Z | en |
| dc.date.available | 2022-03-28T14:02:55Z | en |
| dc.date.issued | 2022-03-18 | en |
| dc.date.updated | 2022-03-24T14:46:37Z | en |
| dc.description.abstract | All-atom molecular dynamics (MD) simulations are employed to compare the lower critical solution temperature (LCST) behaviors of poly(N-isopropylacrylamide) (PNIPAM) and elastin-like polypeptides (ELPs) with the canonical Val-Pro-Gly-Val-Gly ((VPGVG)<i><sub>n</sub></i>) sequence over a range of temperatures from 280 K to 380 K. Our simulations suggest that the structure of proximal water dictates the conformation of both the (VPGVG)<i><sub>n</sub></i> ELPs and PNIPAM chains. Specifically, the LCST transition in ELPs can be attributed to a combination of thermal disruption of the network of the proximal water near both hydrophilic and hydrophobic groups in the backbone and side-chain of (VPGVG)<i><sub>n</sub></i>, resulting in a reduction in solvent accessible surface area (SASA). This is accompanied with an increase in the secondary structure above its LCST. In the case of PNIPAM, the LCST transition is a result of a combination of a reduction in the hydrophobic SASA primarily due to the contributions of isopropyl side-chain and less to the backbone and the formation of intra-chain hydrogen bonds between the amide groups on the side-chain above its LCST. | en |
| dc.description.version | Published version | en |
| dc.format.mimetype | application/pdf | en |
| dc.identifier.citation | Xie, Y.; Li, N.K.; Singh, A.; Deshmukh, S.A.; Yingling, Y.G. A Comparison between the Lower Critical Solution Temperature Behavior of Polymers and Biomacromolecules. Physchem 2022, 2, 52-71. | en |
| dc.identifier.doi | https://doi.org/10.3390/physchem2010005 | en |
| dc.identifier.uri | http://hdl.handle.net/10919/109456 | en |
| dc.language.iso | en | en |
| dc.publisher | MDPI | en |
| dc.rights | Creative Commons Attribution 4.0 International | en |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | en |
| dc.subject | all-atom molecular dynamics simulations | en |
| dc.subject | lower critical solution temperature | en |
| dc.subject | polymers and biopolymers | en |
| dc.title | A Comparison between the Lower Critical Solution Temperature Behavior of Polymers and Biomacromolecules | en |
| dc.title.serial | Physchem | en |
| dc.type | Article - Refereed | en |
| dc.type.dcmitype | Text | en |