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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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Bibliografiske detaljer
Main Authors: Bhatt, Divesh, Zuckerman, Daniel M.
Format: Artigo
Sprog:Inglês
Udgivet: 2010
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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