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A fast and accurate computational approach to protein ionization
We report a very fast and accurate physics-based method to calculate pH-dependent electrostatic effects in protein molecules and to predict the pK values of individual sites of titration. In addition, a CHARMm-based algorithm is included to construct and refine the spatial coordinates of all hydroge...
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| Main Authors: | , |
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| Format: | Artigo |
| Language: | Inglês |
| Published: |
Cold Spring Harbor Laboratory Press
2008
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| Subjects: | |
| Online Access: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2578799/ https://ncbi.nlm.nih.gov/pubmed/18714088 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1110/ps.036335.108 |
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