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Simulating Replica Exchange: Markov State Models, Proposal Schemes, and the Infinite Swapping Limit
Replica exchange molecular dynamics is a multicanonical simulation technique commonly used to enhance the sampling of solvated biomolecules on rugged free energy landscapes. While replica exchange is relatively easy to implement, there are many unanswered questions about how to use this technique mo...
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| Published in: | J Phys Chem B |
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| Main Authors: | , , , , , , |
| Format: | Artigo |
| Language: | Inglês |
| Published: |
2016
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| Subjects: | |
| Online Access: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5001888/ https://ncbi.nlm.nih.gov/pubmed/27079355 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.6b02015 |
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