Published May 18, 2020
| Version 1.0
Dataset
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Replica exchange molecular dynamics simulation data of designed β-hairpins (implicit solvent, AMBER ff99SB-ildn)
Description
Raw REMD simulation data (protein only) of designed β-hairpins. AMBER ff99SB-ildn 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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md5:1cde4284253440db478c9a9e0c9580ed
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5.8 GB | Preview Download |
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md5:eee8e6e768c276e485945fc01a54bc57
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5.8 GB | Preview Download |
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md5:ac85ce814333e4a5075a6add4b576b1f
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5.6 GB | Preview Download |
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md5:e61867e0ac081d470c89368f470eac32
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4.5 GB | Preview Download |
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md5:c071bb5cb1eaea6017f60a422b0ba78a
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4.5 GB | Preview Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.jcim.7b00132 (DOI)