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Deciphering Structural and Dynamical Properties of Hydrated Cobalt Porphyrins via Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation

[Image: see text] The present study successfully implemented the ab initio quantum mechanical charge field molecular dynamics (QMCF MD) formalism for the investigation of structural and dynamical properties of hydrated cobalt–porphyrin complexes. Considering the significance of cobalt ions in biolog...

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Detalles Bibliográficos
Autores principales:	Jamal, Sehrish, Naz, Zobia, Moin, Syed Tarique, Hofer, Thomas S.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10258806/ https://www.ncbi.nlm.nih.gov/pubmed/37220311 http://dx.doi.org/10.1021/acs.jpcb.3c00837

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