Published May 18, 2020
| Version 1.0
Dataset
Open
Replica exchange molecular dynamics simulation data of designed β-hairpins (implicit solvent, AMBER ff99SB-ildn-nmr)
Description
Raw REMD simulation data (protein only) of designed β-hairpins. AMBER ff99SB-ildn-nmr and implicit solvent model is used. More details can be found in this paper:
Yunhui Ge, Brandon Kier, Niels H. Andersen and Vincent A. Voelz. Computational and experimental evaluation of designed beta-cap hairpins using molecular simulations and kinetic network models. J. Chem. Inf. Model., 2017, 57 (7), pp 1609–1620
Files
TrpLoop1.zip
Files
(26.1 GB)
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md5:a9abdb5888b4cf6b91d3bb75fd344999
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5.8 GB | Preview Download |
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md5:ad910a6679e65003f33bc72b60afbcf5
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5.8 GB | Preview Download |
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md5:f20a4f390d2073d70bcf4a3e89bcf6f5
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5.6 GB | Preview Download |
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md5:36fe0ee11f3f65d179fa3152c23f7fd2
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4.5 GB | Preview Download |
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md5:86e61ba3c34d758d231e0165e6f71824
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4.5 GB | Preview Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.jcim.7b00132 (DOI)