DFT/MM Simulations for Cycloreversion Reaction of Cyclobutane Pyrimidine Dimer with Deprotonated and Protonated E283 - Xue, Pei; Huang, Donglian; Pu, Jingzhi; Zhou, Yan (The journal of physical chemistry. B, 2024)
Keywords: active sites; B: Biophysical and Biochemical Systems and Processes; catalytic activity; cleavage (chemistry); Cyclization; Density Functional Theory; deoxyribodipyrimidine photo-lyase; Deoxyribodipyrimidine Photo-Lyase - chemistry; Deoxyribodipyrimidine Photo-Lyase - metabolism; dissociation; DNA; electron transfer; electrostatic interactions; Gibbs free energy; hydrogen; Hydrogen Bonding; Molecular Dynamics Simulation; potential energy; protonation; Protons; Pyrimidine Dimers - chemistry; solvation; Thermodynamics