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Upgraded AMBER Force Field for Zinc-Binding Residues and Ligands for Predicting Structural Properties and Binding Affinities in Zinc-Proteins

[Image: see text] We developed a novel force field in the context of AMBER parameterization for glutamate and aspartate zinc(II)-binding residues. The interaction between the zinc ion and the coordinating atoms is represented by a spherical nonbonded parameterization. The polarization effect due to...

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Detalhes bibliográficos
Publicado no:ACS Omega
Main Authors: Macchiagodena, Marina, Pagliai, Marco, Andreini, Claudia, Rosato, Antonio, Procacci, Piero
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2020
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7331063/
https://ncbi.nlm.nih.gov/pubmed/32637803
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.0c01337
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