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Coupling of Replica Exchange Simulations to a non-Boltzmann structure reservoir
Computing converged ensemble properties remains challenging for large biomolecules. Replica exchange molecular dynamics (REMD) can significantly increase the efficiency of conformational sampling by using high temperatures to escape kinetic traps. Several groups, including ours, introduced the idea...
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| Izdano u: | J Phys Chem B |
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| Glavni autori: | , , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
2007
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| Teme: | |
| Online pristup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4819981/ https://ncbi.nlm.nih.gov/pubmed/17300191 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp068335b |
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