Bulletin of ANPA

Abstract submitted to ANPA Conference July 14–16, 2023

Volume 5, Number 1

Biological, Medical, Soft Matter and Chemical Physics
Abstract ID: ANPA2023-N00027

Abstract:

ANPA2023-N00027: Stopping Sites and Charge States of Muon in Azurin, Copper Protein

Authors:

  • Anjan Dahal; Central Department of Physics, Tribhuvan University, Kathmandu, Nepal
  • Amba Datt Pant; Central Department of Physics, Tribhuvan University, Kathmandu, Nepal
  • Hari Shankar Mallik; Institute of Materials Structure Science, High Energy Accelerator Research Organization, 1-1 Oho, Tsukuba, Ibaraki 305-0801
  • Anup Shrestha; Muon Section, Materials and Life Science Division, J-PARC center, 2-4 Shirane Shirakata, Tokai-mura, Naka-gun, Ibaraki 319-1195, Japan

Protein-mediated electron-transfer (ET) reactions are essential for converting energy in processes such as photosynthesis and respiration. For better understanding of the biological process, study of the ET mechanism is very important. Pioneered by K. Nagamine et al., ET in Cytochrome c protein [1], and DNA [2] reported using positive muon. To understand the muon experiment data, AD Pant et. al studied muon sites and charge state in amino acids and peptide bonds using first-principles calculations [3,4]. To understand ET in protein, we perform a systematic study to find stopping sites and charge states of muon in Azurin, Copper Protein. Due to the complexity of biological system in geometry and dynamics, we have selected Azurin, which is a relatively small protein with copper as a single active site. We perform geometry optimization of structure and theoretical calculations using hybrid density functional (B3LYP/6-31G(d) and 6-31G(d,p)) in Gaussian 09 set of programs. Also, natural population analysis and electrostatic potential analysis helps to find the charge states and electronegative sites in the protein. Outcome of the research will provide valuable insights into the biochemistry and ET process in azurin and other big proteins. In the program, the stopping sites and charge states of muon in azurin will be presented. References [1] K. Nagamine et at., Physica B: Condensed Matter, 289 (2000) 631–635. [2] E. Torikai et al., Hyperfine Interactions 138 (2001) 509–514. [3] A. D. Pant et al., JPS Conf. Proc., 21 (2018) 011038. [4] A. D. Pant et al., JPS Conf. Proc., 25 (2019) 011013.

To cite this abstract, use the following reference: https://anpaglobal.org/conference/2023/ANPA2023-N00027