WebJun 8, 2024 · Synthesis and physicochemical, DFT, thermal and DNA-binding analysis of a new pentadentate N 3 S 2 Schiff base ligand and its [CuN 3 S 2 ] 2+ complexes June 2024 RSC Advances 10(37):21806-21821 WebFeb 12, 2024 · DFT calculations. DFT calculations were conducted using the Dmol 3 software (Biovia). Geometry optimization was completed via the use of the double numerical polarization basis set (DND) 33 in ...
Insights on adsorption properties of a DNA base ... - ScienceDirect
WebThere have been many comparisons of computational methods applied to ground states, but studies of organic reactions usually require calculations on transition states, and these … WebNov 15, 2024 · The first detailed DFT study on the adsorption of DNA bases on the Cu(111) surface was performed by Kilina et al. [20] using the PW91 DFT functional. They found … shredded potatoes for hash browns
Insights on adsorption properties of a DNA base ... - ScienceDirect
WebFeb 18, 2024 · A new force field has been created for simulating hydrated alanine polypeptides using the adaptive force matching (AFM) method. Only density functional … WebThe carbonyl group in the molecule was shown to play a significant role in antibacterial activity, four bonds were formed by the carbonyl group with the key protein of the bacteria (three favorable hydrogen bonds plus one van der Waals bond) out of six interactions. ... DFT, HOMO-LUMO, MEP, FTIR, FT-Raman, molecular docking. 1. Introduction ... WebForensic Biology (DNA) The Forensic Biology section of the Georgia Bureau of Investigation performs serological and DNA analyses of physiological fluids for the purpose of … shredded potatoes in cast iron skillet