Molecular modeling of zinc paddlewheel molecular complexes and the pores of a flexible metal organic framework

A new all-atom first-principles force field (FF) is constructed for the bimetallic, four-bladed zinc paddlewheel (ZPW) motif. Zinc-ligand interactions are described via Morse functions and the angular geometry at the metal centers is modeled with a pure ligand-ligand repulsion term. The ZPW-FF is pr...

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Detalles Bibliográficos
Autores principales: Alzahrani, Khalid A. H., Deeth, Robert J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2016
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4792333/
https://www.ncbi.nlm.nih.gov/pubmed/26979608
http://dx.doi.org/10.1007/s00894-016-2949-5

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4792333/
https://www.ncbi.nlm.nih.gov/pubmed/26979608
http://dx.doi.org/10.1007/s00894-016-2949-5

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