Density Functional Theory Study of 12mer Single-Strand Guanine Oligomer and Associated Muon Hyperfine Interaction.

Autor:	Zaharim WN; Computational Chemistry and Physics Laboratory, School of Distance Education, Universiti Sains Malaysia, Gelugor, Pulau Pinang 11800, Malaysia.; USM-RIKEN Interdisciplinary Collaboration for Advance Sciences, Universiti Sains Malaysia, Gelugor, Pulau Pinang 11800, Malaysia.; Meson Science Laboratory, RIKEN, Wako, Saitama 351-0198, Japan., Ahmad SNA; Computational Chemistry and Physics Laboratory, School of Distance Education, Universiti Sains Malaysia, Gelugor, Pulau Pinang 11800, Malaysia., Sulaiman S; Computational Chemistry and Physics Laboratory, School of Distance Education, Universiti Sains Malaysia, Gelugor, Pulau Pinang 11800, Malaysia.; USM-RIKEN Interdisciplinary Collaboration for Advance Sciences, Universiti Sains Malaysia, Gelugor, Pulau Pinang 11800, Malaysia.; Meson Science Laboratory, RIKEN, Wako, Saitama 351-0198, Japan.; Physics Section, School of Distance Education, Universiti Sains Malaysia, Gelugor, Pulau Pinang 11800, Malaysia., Rozak H; Computational Chemistry and Physics Laboratory, School of Distance Education, Universiti Sains Malaysia, Gelugor, Pulau Pinang 11800, Malaysia.; Meson Science Laboratory, RIKEN, Wako, Saitama 351-0198, Japan., Hasan Baseri DF; Computational Chemistry and Physics Laboratory, School of Distance Education, Universiti Sains Malaysia, Gelugor, Pulau Pinang 11800, Malaysia., Mohamad Rosli NA; Computational Chemistry and Physics Laboratory, School of Distance Education, Universiti Sains Malaysia, Gelugor, Pulau Pinang 11800, Malaysia., Mohd-Tajudin SS; Computational Chemistry and Physics Laboratory, School of Distance Education, Universiti Sains Malaysia, Gelugor, Pulau Pinang 11800, Malaysia., Ang LS; Faculty of Applied Sciences, Universiti Teknologi MARA Perlis Branch, Arau Campus, Arau, Perlis 02600, Malaysia., Watanabe I; Computational Chemistry and Physics Laboratory, School of Distance Education, Universiti Sains Malaysia, Gelugor, Pulau Pinang 11800, Malaysia.; Meson Science Laboratory, RIKEN, Wako, Saitama 351-0198, Japan.
Jazyk:	angličtina
Zdroj:	ACS omega [ACS Omega] 2021 Oct 27; Vol. 6 (44), pp. 29641-29650. Date of Electronic Publication: 2021 Oct 27 (Print Publication: 2021).
DOI:	10.1021/acsomega.1c03956
Abstrakt:	Density functional theory method at the B3LYP/6-31G level was used to determine the structure of 12mer single-strand guanine oligomers. The length and width of the optimized structure are 38.7 and 18.2 Å, respectively, and the observed high-resolution transmission electron microscopy image of the 12mer single-strand guanine sample shows similar oligomer dimensions with the calculated ones. Both HOMO and LUMO are significantly delocalized, and the calculated HOMO-LUMO gap is 3.31 eV. A total of 96 muonium trapping sites at C2, C4, C5, C6, C8, N3, N7, and O6 were investigated. All 12 C8 sites have lower energy than the other 84 sites and are clustered in the energy-muon hyperfine coupling constant scatter plot. The calculated muon hyperfine coupling constant at C8 sites range from 384.6 to 481.1 MHz, and the corresponding estimated ALC-μSR resonance for |Δ M | = 1 range from 1.419 to 1.775 T. Competing Interests: The authors declare no competing financial interest. (© 2021 The Authors. Published by American Chemical Society.)
Databáze:	MEDLINE
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