2020
DOI: 10.1021/acs.macromol.0c01896
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Cumulative Submillisecond All-Atom Simulations of the Temperature-Induced Coil-to-Globule Transition of Poly(N-vinylcaprolactam) in Aqueous Solution

Abstract: Poly­(N-vinylcaprolactam) (PNVCL) polymers are stimuli-responsive and change their conformation in aqueous solutions upon changes in salt concentration, concentration of organic solvents, or temperature, making these molecules highly interesting for tailored release of drugs or fabrication of sensors or actuators. At lower critical solution temperature (LCST), PNVCL chains undergo a transition from a coil to a globule and become insoluble. In contrast to other polymers, however, PNVCL has received much less at… Show more

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Cited by 7 publications
(12 citation statements)
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“…To evaluate the influence of the chosen water model, we performed simulations of a crosslinked pVCL model with an inter-crosslink chain length of 20 in OPC 50 water (Table S11), resulting in a cumulative simulation time of 75 µs. In agreement with previous studies, 49 the collapse of the syndiotactic pVCL is well-defined using TIP3P water (Figure S8 and Figure S9), whereas the collapse is less pronounced in OPC water (Figure S10).…”
Section: Atomic Force Microscopy Atomic Force Microscopy (Afm) Was Pe...supporting
confidence: 92%
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“…To evaluate the influence of the chosen water model, we performed simulations of a crosslinked pVCL model with an inter-crosslink chain length of 20 in OPC 50 water (Table S11), resulting in a cumulative simulation time of 75 µs. In agreement with previous studies, 49 the collapse of the syndiotactic pVCL is well-defined using TIP3P water (Figure S8 and Figure S9), whereas the collapse is less pronounced in OPC water (Figure S10).…”
Section: Atomic Force Microscopy Atomic Force Microscopy (Afm) Was Pe...supporting
confidence: 92%
“…For each tacticity, ten replicas were simulated for 500 ns at 293 K, 313 K, and 343 K in the TIP3P 48 water model, resulting in a cumulative simulation time of 150 µs (Table S10). In line with previous experiments 49 , we found a dependency of the phase transition of the pVCL model on the polymer's tacticity. Atactic and isotactic pVCL models collapse irrespective of the temperature and intercrosslink chain length (Figure S8 and Figure S9).…”
Section: Atomic Force Microscopy Atomic Force Microscopy (Afm) Was Pe...supporting
confidence: 92%
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“…In particular, we expect the thermodynamics of solvation to be crucial for the energetic balance (see below). Because the choice of the water model is known to influence the effective force field temperature in simulations, it is not surprising that a shift in the transition temperature of processes, such as the CGT, ,, but also of protein folding may be observed. Several attempts have been made to optimize a force field to correctly reproduce the experimental LCST behavior of this system. , However, we decided to use the OPLS-AA force field, because, in contrast to NIPAAM-specific force fields, it has been validated to qualitatively reproduce the thermosensitive character of a series of different polymers …”
Section: Discussionmentioning
confidence: 99%
“…The impact of hydration-shell structure and its transformation on the self-conformational change and multimolecular assembly of solutes in water is of great interest in fundamental sciences and applications. The molecular mechanism on the coil–globule transition of thermoresponsive water-soluble polymers has been discussed from the viewpoint of the order-to-disorder transformation of the hydration shell in numerous studies. …”
Section: Introductionmentioning
confidence: 99%