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Conformational populations of ligand-sized molecules by replica exchange molecular dynamics and temperature reweighting
The use of the replica exchange (RE) molecular dynamics (MD) method for the efficient estimation of conformational populations of ligand-sized molecules in solution is investigated. We compare the computational efficiency of the traditional constant temperature MD technique to that of the parallel R...
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| Autori principali: | , , |
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| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
2010
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2848294/ https://ncbi.nlm.nih.gov/pubmed/19882731 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21419 |
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