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

Abstract : 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 analysis allows us to refine classical force field MD parameters, thus obtaining a reliable tool for the atomic investigation of this important model system for biological macromolecules. The iterative procedure here applied corrects the greatest part of the structural discrepancy between classical MD sampling and experimental determinations. Our procedure, moreover, is able to discriminate between different heme conformational basins visited during the MD simulation, thus demonstrating the necessity of a sampling on the order of tens of nanoseconds, even for an application such X-ray absorption spectroscopy data analysis. © 2018 Author(s).
Document type :
Journal articles
Complete list of metadatas

Cited literature [66 references]  Display  Hide  Download

https://hal-univ-rennes1.archives-ouvertes.fr/hal-01904696
Contributor : Laurent Jonchère <>
Submitted on : Wednesday, July 17, 2019 - 11:07:38 AM
Last modification on : Wednesday, July 17, 2019 - 11:35:37 AM

File

1.5031806-1.pdf
Publisher files allowed on an open archive

Identifiers

Citation

Giovanni Chillemi, Massimiliano Anselmi, Nico Sanna, Cristiano Padrin, Lodovico Balducci, et al.. Dynamic multiple-scattering treatment of X-ray absorption Parameterization of a new molecular dynamics force field for myoglobin. Structural Dynamics, 2018, 5 (5), pp.54101. ⟨10.1063/1.5031806⟩. ⟨hal-01904696⟩

Share

Metrics

Record views

51

Files downloads

23