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-N00030

Abstract:

ANPA2023-N00030: Muonium behavior in derivatives of Hemoglobin: a DFT study

Authors:

• Roshan Pudasaini; Kathmandu University

• Amba Datt Pant; Institute of Materials Structure Science, High Energy Accelerator Research Organization, 1-1 Oho, Tsukuba, Ibaraki 305-0801, Japan

• Rajendra Prasad Adhikari; Kathmandu University

Muon is a spin-halved subatomic particle that can be found in cosmic rays (naturally) and accelerator facilities through pion decay. It has a mass that is around 207 times that of an electron and 1/9 that of a proton. Since the muon's gyromagnetic ratio is around three times greater than that of the proton, it is higher sensitive with respect to proton to magnetic field. Muon has two unique properties that make them unique tools: spin polarization and asymmetric decay to positron (caused by parity violation in weak contact). By stopping muons into the injected material, the local electronic and spin states of materials can be revealed through the muon spin rotation and relaxation (muSR) approach. Muonium on the other hand, is bound state of two lepton particles - positive muon and an electron with similar chemical properties of H atom. Muon method examines the local and dynamic state of spin, electron, proton, ions, and hydrogen in materials. It can also investigates phenomena based on these processes, such as electron transfer in the respiratory system, photosynthesis process, illness detection, clinical and medical fields, and reaction dynamics, catalytic processes, molecule concentration, magnetic behaviors etc. In this study, the stopping site and charge states of muon and muonium in derivatives of hemoglobin have been studied through the first-principles approach. The stopping site of muon and muonium in derivatives of hemoglobin with extended main chain structure have been estimated. The HOMO-LUMO gap and hyperfine coupling constant will be extracted from external files to understand the electronic states and interaction of muon with nearby nucleus. By analyzing the stopping sites of muon and muonium within the hemoglobin structures, we aim to understand their preferential binding locations and the influence of molecular variations on their behavior. The obtained results shed light on the interactions between muon, muonium and the hemoglobin derivatives, revealing potential implications for their reactivity and functionality. Our DFT calculations not only contribute to the fundamental understanding of muon and muonium behavior in hemoglobin but also pave the way for further exploration of their interactions with other biomolecules. The findings from this study can potentially guide future experimental investigations and inspire the development of novel applications of muon in cancer research. In the initial findings of the muonium behavior within the heme group of Deoxyhb, Oxyhb, and Cohb, we observed that the muonium tends to settle near the nitrogen atom of the pyrrole ring in the heme group. Conducting a theoretical analysis will be crucial in determining the precise location where the muon stops and the specific charge states it adopts in hemoglobin. This information will be invaluable in supporting the experimental investigation.

To cite this abstract, use the following reference: https://anpaglobal.org/conference/2023/ANPA2023-N00030