The folding process of a single chain including coil-globule transition and crystallization has been investigated through dynamic Monte Carlo simulations. The results based upon ensemble averaging illustrated three distinct states: coil, molten globule, and globule states. Furthermore, the crystallization process from these collapsed states demonstrated various characteristics and it also verified the thermodynamic partitions. The isothermal crystallization in the three states showed the folding rates, and the final crystallite morphologies strongly depended on the collapsed states. Especially, the onset temperature of crystallization in the intermediate molten globule state demonstrated the strongest sensitivity to the solvent qualities in the three different states. Moreover, the crystallization in this intermediate state illustrated a two-step folding mechanism with the prior dense core serving as a precursor to induce the subsequent crystallization. Our observations would help in understanding the thermodynamics and kinetics of phase transition of a single macromolecule. Possible relations to the protein folding were also discussed.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/jp3120397 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Bioinspired hydrogels: polymeric designs towards artificial photosynthesis.
Chem Commun (Camb)
November 2024
Graduate School of Advanced Science and Technology, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292, Japan.
Aquatic environments host various living organisms with active molecular systems, such as the enzymes in the thylakoid membrane that realise photosynthesis. Various challenges in achieving artificial photosynthesis, such as water splitting, have been studied using both inorganic and organic molecules. However, several problems persist, including diffusion-limited reactions and multiple redox reactions in the liquid phase.
View Article and Find Full Text PDFMarangoni Droplets of Dextran in PEG Solution and Its Motile Change Due to Coil-Globule Transition of Coexisting DNA.
ACS Appl Mater Interfaces
August 2024
Department of Integrated Sciences, College of Arts and Sciences, The University of Tokyo, Komaba 3-8-1, Meguro, Tokyo 153-8902, Japan.
Motile droplets using Marangoni convection are attracting attention for their potential as cell-mimicking small robots. However, the motion of droplets relative to the internal and external environments that generate Marangoni convection has not been quantitatively described. In this study, we used an aqueous two-phase system [poly(ethylene glycol) (PEG) and dextran] in an elongated chamber to generate motile dextran droplets in a constant PEG concentration gradient.
View Article and Find Full Text PDFDipole Theory of Polyzwitterion Microgels and Gels.
Gels
June 2024
Department of Polymer Science and Engineering, University of Massachusetts, Amherst, MA 01003, USA.
The behavior of polyzwitterions, constituted by dipole-like zwitterionic monomers, is significantly different from that of uniformly charged polyelectrolytes. The origin of this difference lies in the intrinsic capacity of polyzwitterions to self-associate intramolecularly and associate with interpenetrating chains driven by dominant dipolar interactions. Earlier attempts to treat polyzwitterions implicitly assume that the dipoles of zwitterion monomers are randomly oriented.
View Article and Find Full Text PDFAsymmetry in Polymer-Solvent Interactions Yields Complex Thermoresponsive Behavior.
ACS Macro Lett
July 2024
Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544, United States.
We introduce a lattice framework that incorporates elements of Flory-Huggins solution theory and the -state Potts model to study the phase behavior of polymer solutions and single-chain conformational characteristics. Without empirically introducing temperature-dependent interaction parameters, standard Flory-Huggins theory describes systems that are either homogeneous across temperatures or exhibit upper critical solution temperatures. The proposed Flory-Huggins-Potts framework extends these capabilities by predicting lower critical solution temperatures, miscibility loops, and hourglass-shaped spinodal curves.
View Article and Find Full Text PDFAttractive crowding effect on passive and active polymer looping kinetics.
J Chem Phys
April 2024
College of Chemistry, Sichuan University, Chengdu 610064, China.
Loop formation in complex environments is crucially important to many biological processes in life. In the present work, we adopt three-dimensional Langevin dynamics simulations to investigate passive and active polymer looping kinetics in crowded media featuring polymer-crowder attraction. We find polymers undergo a remarkable coil-globule-coil transition, highlighted by a marked change in the Flory scaling exponent of the gyration radius.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!