MELD-accelerated molecular dynamics help determine amyloid fibril structures
Sharma & Dill apply MELD x MD to provide atomistic computational models of a set of amyloid-forming protein fibrils using limited experimental information. Since MELD x MD yields not just single structure but conformational ensembles, their method can also generate polymorphs with similar backbo...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Publishing Group
2021-08-01
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| Series: | Communications Biology |
| Online Access: | https://doi.org/10.1038/s42003-021-02461-y |
| Summary: | Sharma & Dill apply MELD x MD to provide atomistic computational models of a set of amyloid-forming protein fibrils using limited experimental information. Since MELD x MD yields not just single structure but conformational ensembles, their method can also generate polymorphs with similar backbone conformations but distinct side chain packing. |
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| ISSN: | 2399-3642 |