9mmd | pdb_00009mmd

[T:Ag+/Hg2+:T--(pH9.5-pH11; 21s)] Metal-mediated DNA base pair in tensegrity triangle grown at pH 9.5 and soaked in pH 11 with Ag+ and Hg2+ for 21s

spinqualitylabelsall models 9mmd, resolution 5.03Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 9mmd is a 4 chain structure with sequence from Synthetic construct. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 5.03Å Ligands: AG Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed The rational design of molecular electronics remains a grand challenge of materials science. DNA nanotechnology has offered unmatched control over molecular geometry, but direct electronic functionalization is a challenge. Here a generalized method is presented for tuning the local band structure of DNA using transmetalation in metal-mediated base pairs (mmDNA). A method is developed for time-resolved X-ray diffraction using self-assembling DNA crystals to establish the exchange of Ag(+) and Hg(2+) in T:T base pairs driven by pH exchange. Transmetalation is tracked over six reaction phases as crystal pH is changed from pH 8.0 to 11.0, and vice versa. A detailed computational analysis of the electronic configuration and transmission in the ensuing crystal structures is then performed. This findings reveal a high conductance contrast in the lowest unoccupied molecular orbitals (LUMO) as a result of metalation. The ability to exchange single transition metal ions as a result of environmental stimuli heralds a means of modulating the conductance of DNA-based molecular electronics. In this way, both theoretical and experimental basis are established by which mmDNA can be leveraged to build rewritable memory devices and nanoelectronics. Transmetalation for DNA-Based Molecular Electronics.,De A, Lu B, Ohayon YP, Woloszyn K, Livernois W, Perren L, Yang CF, Mao C, Botana AS, Hihath J, Canary JW, Sha R, Anantram MP, Vecchioni S Small. 2025 Jun;21(25):e2411518. doi: 10.1002/smll.202411518. Epub 2025 May 13. PMID:40364470 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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