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pH Replica-Exchange Method based on discrete protonation states
We propose a new algorithm for obtaining proton titration curves of ionizable residues. The algorithm is a pH replica-exchange method (PHREM) which is based on the constant pH algorithm of Mongan et al. [1]. In the original replica-exchange method, simulations of different replicas are performed at...
Tallennettuna:
| Päätekijät: | , , |
|---|---|
| Aineistotyyppi: | Artigo |
| Kieli: | Inglês |
| Julkaistu: |
2011
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| Aiheet: | |
| Linkit: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3373023/ https://ncbi.nlm.nih.gov/pubmed/22002801 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/prot.23176 |
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