دورية أكاديمية
Curvature model for nanoparticle size effects on peptide fibril stability and molecular dynamics simulation data
| العنوان: | Curvature model for nanoparticle size effects on peptide fibril stability and molecular dynamics simulation data |
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| المؤلفون: | Torsten John, Lisandra L. Martin, Herre Jelger Risselada, Bernd Abel |
| المصدر: | Data in Brief, Vol 45, Iss , Pp 108598- (2022) |
| بيانات النشر: | Elsevier, 2022. |
| سنة النشر: | 2022 |
| المجموعة: | LCC:Computer applications to medicine. Medical informatics LCC:Science (General) |
| مصطلحات موضوعية: | Aggregation, Self-assembly, Nanoparticle, Size, Curvature, Oligomer, Computer applications to medicine. Medical informatics, R858-859.7, Science (General), Q1-390 |
| الوصف: | Nanostructured surfaces are widespread in nature and are being further developed in materials science. This makes them highly relevant for biomolecules, such as peptides. In this data article, we present a curvature model and molecular dynamics (MD) simulation data on the influence of nanoparticle size on the stability of amyloid peptide fibrils related to our research article entitled “Mechanistic insights into the size-dependent effects of nanoparticles on inhibiting and accelerating amyloid fibril formation” (John et al., 2022) [1]. We provide the code to perform MD simulations in GROMACS 4.5.7 software of arbitrarily chosen biomolecule oligomers adsorbed on a curved surface of chosen nanoparticle size. We also provide the simulation parameters and data for peptide oligomers of Aß40, NNFGAIL, GNNQQNY, and VQIYVK. The data provided allows researchers to further analyze our MD simulations and the curvature model allows for a better understanding of oligomeric structures on surfaces. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 2352-3409 |
| Relation: | http://www.sciencedirect.com/science/article/pii/S2352340922008058; https://doaj.org/toc/2352-3409 |
| DOI: | 10.1016/j.dib.2022.108598 |
| URL الوصول: | https://doaj.org/article/728448e701d94f99978f7c8bde6058fd |
| رقم الأكسشن: | edsdoj.728448e701d94f99978f7c8bde6058fd |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 23523409 |
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| DOI: | 10.1016/j.dib.2022.108598 |