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Heterogeneous path ensembles for conformational transitions in semi–atomistic models of adenylate kinase
We performed “weighted ensemble” path–sampling simulations of adenylate kinase, using several semi–atomistic protein models. The models have an all–atom backbone with various levels of residue interactions. The primary result is that full statistically rigorous path sampling required only a few week...
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| Main Authors: | , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2010
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3108504/ https://ncbi.nlm.nih.gov/pubmed/21660120 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct100406t |
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