A computational study of cysteine and glutathione binding to Au8 cluster

10 pages•Published: May 14, 2020

Abstract

The interaction between the Au8 cluster with cysteine (Cys) and glutathione (GSH) is investigated by means of density functional theory (DFT) using the PBE functional in conjunction with the cc-pVTZ basis set for non-metal atoms and the cc-pVTZ-PP basis set for gold. Harmonic vibrational frequencies are also calculated to confirm optimized geometries as local minima or transition states on the potential energy surfaces. The computed results show that these molecules prefer to anchor on the gold cluster via the sulfur atom with the adsorption energies of 20.3 and 30.8 kcal/mol for CYS and GSH, respectively, in the gas phase. In water, such values are considerably reduced, namely 19.0 kcal/mol for CYS and 26.4 kcal/mol for GSH. If a visible light with a frequency of v = 6x1014 Hz (500 nm) is applied, the time for the recovery of CYS and GSH from the most stable complexes will be about 1.24 and 6.03x107 seconds at 298 K in the gas phase. Such values significantly reduce to 0.14 and 4.08x104 in water. Thus, the Au8 cluster could be a promising material for designing tiny sensors in CYS and GSH selective detection.

Keyphrases: cysteine, density functional theory, glutathione, gold cluster, harmonic vibrational frequency

In: Tich Thien Truong, Trung Nghia Tran, Quoc Khai Le and Thanh Nha Nguyen (editors). Proceedings of International Symposium on Applied Science 2019, vol 3, pages 252-261.

Links:	https://easychair.org/publications/paper/9hQB
	https://doi.org/10.29007/8c3l

BibTeX entry

@inproceedings{ISAS2019:computational_study_cysteine_glutathione,
  author    = {Thanh Si Nguyen and Vu Nhat Pham},
  title     = {A computational study of cysteine and glutathione binding to Au8 cluster},
  booktitle = {Proceedings of International Symposium on Applied Science 2019},
  editor    = {Tich Thien Truong and Trung Nghia Tran and Quoc Khai Le and Thanh Nha Nguyen},
  series    = {Kalpa Publications in Engineering},
  volume    = {3},
  publisher = {EasyChair},
  bibsource = {EasyChair, https://easychair.org},
  issn      = {2515-1770},
  url       = {/publications/paper/9hQB},
  doi       = {10.29007/8c3l},
  pages     = {252-261},
  year      = {2020}}

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