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A Transferable Non-bonded Pairwise Force Field to Model Zinc Interactions in Metalloproteins

Herein we introduce a novel practical strategy to overcome the well-known challenge of modeling the divalent zinc cation in metalloproteins. The main idea is to design short-long effective functions (SLEF) to describe charge interactions between the zinc ion and all other atoms. This SLEF approach h...

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Detalhes bibliográficos
Main Authors: Wu, Ruibo, Lu, Zhenyu, Cao, Zexing, Zhang, Yingkai
Formato: Artigo
Idioma:Inglês
Publicado em: 2011
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3087386/
https://ncbi.nlm.nih.gov/pubmed/21552372
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct100525r
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