Electronic structure and dissociation curves for the ground states of Tl2 and Tl2 + from relativistic effective potential calculations Abstract The dissociation curves for the ground states of Tl2 and Tl2 + were computed using a generalization of the molecular relativistic ω–ω coupling ... PA...
Further, our calculations demonstrate that KP1019 would react with 8-oxoG more favourably as compared with guanine. Thus, it predicts that the main mechanism of the action of KP1019 drug might be due to its binding with the O8 site of 8-oxoG in biological media....
Density functional calculations at the B3LYP level of theory, using the 6-31G(d) and 6-311+G(3df) basis sets, provide a satisfactory description of the geo... DA Pantazis,AC Tsipis,CA Tsipis - 《Collection of Czechoslovak Chemical Communications》 被引量: 14发表: 2004年 Activation of C...
Further, our calculations demonstrate that KP1019 would react with 8-oxoG more favourably as compared with guanine. Thus, it predicts that the main mechanism of the action of KP1019 drug might be due to its binding with the O8 site of 8-oxoG in biological media.Shah, Pramod KumarShukla, ...