WebJun 6, 2024 · The hypochromism interactions indicated and intercalative binding between the aromatic-DNA base pairs and the complexes ... Oudayakumar K. et al., Study on conformational stability, molecular structure, vibrational spectra, NBO, TD-DFT, HOMO and LUMO analysis of 3, 5 ... complexes with bridging oximato group: Synthesis, crystal … WebWhile, scaffold II (selenadiazole-pyrimidine hybrid) is made up of a selenadiazole ring system fused to a pyrimidine core with different alkyl/aryl-alkyl groups at N 1 and N 3. Synthesis, DFT calculations, and anti-proliferative evaluation of pyrimidine and selenadiazolopyrimidine derivatives as dual Topoisomerase II and HSP90 inhibitors
New Charge Transfer Complex between 4 ... - ACS Publications
WebJan 11, 2024 · Firstly, interactions of the Au13 cluster with DNA bases are investigated with the framework of the DFT-D3/revPBE method by exploring the variety of interaction sites. Metrics - Understanding structural and molecular properties of complexes ... - … Webfor the metallo-DNA, this will greatly benefit the creation of DNA computer keys. In this study, a new type of benzimidazole based metallo-DNA sensors consisting of a connector unit that unsaturated azinil bridge linked to Watson-Crick base pairs with Ni2+, Hg2+, Zn2+, Ag+, Pt2+, Pd2+ metal cations and a benzimidazole has been designed. curly\\u0027s chelsea ma
Details of DFT calculations - Springer
WebNov 13, 1997 · Interaction of Watson−Crick adenine−thymine (AT) and guanine−cytosine (GC) base pairs with various metal (M) cations (Mg2+, ..., Hg2+) were studied by nonempirical ab initio methods with inclusion of correlation energy. Cations were allowed to interact with the N7 nitrogen of adenine and the N7 and O6 atoms of guanine. All of the … WebApr 10, 2024 · Insights on adsorption properties of a DNA base, guanine on nano metal cages (Ag 24 /Au 24 /Cu 24): DFT, SERS, ... At the aforementioned theory level, HOMO-LUMO and MEP distribution patterns were also examined along with other variables, including binding affinity, and energy gaps. ... the coordination chemistry features of the … WebJan 30, 2024 · DNA nucleobase interaction with C 3 NNT. In DFT calculations, we study a zigzag (10, 0) C 3 NNT (Fig. 1) with different DNA nucleobases as input … curly\u0027s chelsea ma