Input and data for "Simulating precursor steps for fibril formation in methylcellulose solutions"
2019-05-08
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2017-11-01
2019-03-20
2019-03-20
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2019-04-24
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Input and data for "Simulating precursor steps for fibril formation in methylcellulose solutions"
Published Date
2019-05-08
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Dorfman, Kevin D
dorfman@umn.edu
dorfman@umn.edu
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Abstract
We use coarse-grained molecular dynamics simulations to study the precursor steps for fibril formation
in methylcellulose solutions. Simulations of ring stacking between two collapsed methylcellulose chains
demonstrate the existence of a capture radius that is much larger than that predicted by polymer diffusion alone.
When two rings are in very close proximity, they stack together to form a fibril precursor. Simulations of stacks
of such rings suggest that this structure is metastable. In contrast, chains that are within the capture radius but not
in close proximity, as well as for systems containing both ringlike and relaxed chains, fibril-like structures form
via a distinctly different mechanism. Irrespective of their initial arrangement, the chains undergo two specific
conformational changes: (i) a part of either a ring or a randomly coiled chain splays out and (ii) the splayed chain
subsequently engulfs a nearby chain if it is within a certain capture distance. The latter results are consistent
with recent experimental measurements of fibril formation by short methylcellulose chains, which suggests the
formation of a twisted bundle.
Description
Each folder contains the data corresponding to the figures in the paper. Some of them contain the trajectory files (for visualization) or the .vmd files compatible with VMD software. The links to codes and video repository, a README file for understanding the usage of each codes in code repository (codes_usage/README.pdf), source files utilized for generating color maps (see inside folder Upload_data/Fig_8), and README files for each folder showing how to retrieve the data are present in the .tar file.
Referenced by
Vaidyanathan Sethuraman and Kevin D. Dorfman. (2019). Simulating precursor steps for fibril formation in methylcellulose solutions. Phys. Rev. Materials 3, 055601.
https://doi.org/10.1103/PhysRevMaterials.3.055601
https://doi.org/10.1103/PhysRevMaterials.3.055601
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University of Minnesota Materials Science Research and Engineering Center Award No. DMR-1420013
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Previously Published Citation
Suggested citation
Sethuraman, Vaidyanathan; Dorfman, Kevin D. (2019). Input and data for "Simulating precursor steps for fibril formation in methylcellulose solutions". Retrieved from the Data Repository for the University of Minnesota (DRUM), https://doi.org/10.13020/kkcn-8g83.
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