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Quantum and All-Atom Molecular Dynamics Simulations of Protonation and Divalent Ion Binding to Phosphatidylinositol 4,5-Bisphosphate (PIP(2))
Molecular dynamics calculations have been used to determine the structure of phosphatidylinositol 4,5 bisphosphate (PIP(2)) at the quantum level and to quantify the propensity for PIP(2) to bind two physiologically relevant divalent cations, Mg(2+) and Ca(2+). We performed a geometry optimization at...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2013
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3930568/ https://ncbi.nlm.nih.gov/pubmed/23786273 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp401414y |
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