Dynamic multiple-scattering treatment of X-ray absorption: Parameterization of a new molecular dynamics force field for myoglobin

We present a detailed analysis of the X-ray absorption near-edge structure (XANES) data on the Fe K-edge of CO Myoglobin based on a combined procedure of Molecular Dynamics (MD) calculations and MXAN (Minuit XANes) data analysis that we call D-MXAN. The ability of performing quantitative XANES data...

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Detalles Bibliográficos
Autores principales: Chillemi, Giovanni, Anselmi, Massimiliano, Sanna, Nico, Padrin, Cristiano, Balducci, Lodovico, Cammarata, Marco, Pace, Elisabetta, Chergui, Majed, Benfatto, Maurizio
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Crystallographic Association 2018
Materias:
ARTICLES
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6135643/
https://www.ncbi.nlm.nih.gov/pubmed/30246048
http://dx.doi.org/10.1063/1.5031806

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