| Interaction between peptides and an MoS2 monolayer containing a
nanopore: First-principles calculations |
| Tác giả hoặc Nhóm tác giả: Trinh Le Huyen, Chi-Hsuan Lee, Shun-Jen Cheng, Chih-Kai Yang |
| Nơi đăng: Chinese Journal of Physics; Số: 84;Từ->đến trang: 486-499;Năm: 2023 |
| Lĩnh vực: Tự nhiên; Loại: Bài báo khoa học; Thể loại: Quốc tế |
| TÓM TẮT |
| First-principles density functional theory (DFT) is employed to explore the interaction between a
peptide molecule and two-dimensional (2-D) monolayer of molybdenum disulfide (MoS2) containing a nanopore. A variety of monopeptides, dipeptides and also a tripeptide are individually
positioned in the hole of a MoS2 layer and the overall electronic structure calculated. The results
indicate that bonding occurs between some molecules and the hole edge. The outcome of reaction
can be predicted through the potential energy surface. These results strongly suggest that 2-D
MoS2 nanopores have a wide range of biological applications and deserve further exploitation
by experiment. |
| ABSTRACT |
| First-principles density functional theory (DFT) is employed to explore the interaction between a
peptide molecule and two-dimensional (2-D) monolayer of molybdenum disulfide (MoS2) containing a nanopore. A variety of monopeptides, dipeptides and also a tripeptide are individually
positioned in the hole of a MoS2 layer and the overall electronic structure calculated. The results
indicate that bonding occurs between some molecules and the hole edge. The outcome of reaction
can be predicted through the potential energy surface. These results strongly suggest that 2-D
MoS2 nanopores have a wide range of biological applications and deserve further exploitation
by experiment. |
| [ 1-s2.0-s0577907322002817-main.pdf ] |
