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Determining the atomic charge of calcium ion requires the information of its coordination geometry in an EF-hand motif

It is challenging to parameterize the force field for calcium ions (Ca(2+)) in calcium-binding proteins because of their unique coordination chemistry that involves the surrounding atoms required for stability. In this work, we observed a wide variation in Ca(2+) binding loop conformations of the Ca...

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Pubblicato in:J Chem Phys
Autori principali: Zhang, Pengzhi, Han, Jaebeom, Cieplak, Piotr, Cheung, Margaret. S.
Natura: Artigo
Lingua:Inglês
Pubblicazione: AIP Publishing LLC 2021
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC8097717/
https://ncbi.nlm.nih.gov/pubmed/33810667
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/5.0037517
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