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Muonium behavior in derivatives of hemoglobin: a first-principles study

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Abstract

In order to undestand the muon experiments in hemoglobin, we perform density functional theory (DFT) calculations to estimate the muonium (Mu) behavior in four derivatives (deoxyhemoglobin, oxyhemoglobin, carboxyhemoglobin and methemoglobin) of hemoglobin. The DFT calculations using B3LYP/6-31G level of theory shows the stop** site of Mu is found near the unsaturated N of imidazole ring of histidine amio acid connected to Fe of heme group. The estimated hyperfine coupling terms will be helpful to support the muon experiment in these derivatives.

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Funding

This work is supported by Grant-in-Aid for Scientific Research of the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan, (Grant Number: 21K15583).

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Authors and Affiliations

  1. Department of Physics, Kathmandu University, Dhulikhel, Kavre, Nepal

    Roshan Pudasaini & Rajendra Adhikari

  2. Institute of Materials Structure Science, High Energy Accelerator Research Organization, 1-1 Oho, Tsukuba, 305-0801, Ibaraki, Japan

    Amba Datt Pant

  3. Muon Section, Materials and Life Science Division, J-PARC center, 2-4 Shirane Shirakata, Tokai-mura, Naka-gun, 319-1195, Ibaraki, Japan

    Amba Datt Pant

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  1. Roshan Pudasaini
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Contributions

A.D. Pant: Conceptualize the project, Analysed and discussed on the data, Prepared manuscript, Discussed the result and manuscript. R. Pudasaini: Perform DFT calculations, Analysed and discussed on the data, Prepared draft manuscript, Discussed the result and manuscript. R. Adhikari: Discussed on the data, Discussed the result and manuscript.

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Correspondence to Amba Datt Pant.

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Pudasaini, R., Pant, A.D. & Adhikari, R. Muonium behavior in derivatives of hemoglobin: a first-principles study. Interactions 245, 34 (2024). https://doi.org/10.1007/s10751-024-01875-4

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