Multiscale Enhanced Sampling Using Machine Learning
Multiscale enhanced sampling (MSES) allows for an enhanced sampling of all-atom protein structures by coupling with the accelerated dynamics of the associated coarse-grained (CG) model. In this paper, we propose an MSES extension to replace the CG model with the dynamics on the reduced subspace gene...
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-10-01
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| Series: | Life |
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| Online Access: | https://www.mdpi.com/2075-1729/11/10/1076 |