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

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...

Full description

Bibliographic Details
Main Authors: Giovanni Chillemi, Massimiliano Anselmi, Nico Sanna, Cristiano Padrin, Lodovico Balducci, Marco Cammarata, Elisabetta Pace, Majed Chergui, Maurizio Benfatto
Format: Article
Language:English
Published: AIP Publishing LLC and ACA 2018-09-01
Series:Structural Dynamics
Online Access:http://dx.doi.org/10.1063/1.5031806

Internet

http://dx.doi.org/10.1063/1.5031806

Similar Items