期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 10, 期 4, 页码 870-876出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.9b00190
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资金
- European Research Council (ERC Consolidator Grant, MIMIC) [681597]
- CINECA-ISCRA
- European Research Council (ERC) [681597] Funding Source: European Research Council (ERC)
The long debated protein dynamical transition was recently found also in nonbiological macromolecules, such as poly-N-isopropylacrylamide (PNIPAM) microgels. Here, by using atomistic molecular dynamics simulations, we report a description of the molecular origin of the dynamical transition in these systems. We show that PNIPAM and water dynamics below the dynamical transition temperature T-d are dominated by methyl group rotations and hydrogen bonding, respectively. By comparing with bulk water, we unambiguously identify PNIPAM-water hydrogen bonding as mainly responsible for the occurrence of the transition. The observed phenomenology thus crucially depends on the water-macromolecule coupling, being relevant to a wide class of hydrated systems, independently from the biological function.
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