Search for conformation of thiosemicarbazone reagents and their complexes with metals by using Monte Carlo and docking simulation
In this study, the conformation of ML2 complexes of new thiosemicarbazone reagents with metal cations Cd2+, Ni2+, Cu2+, Hg2+, Pb2+, Mn2+, and Zn2+ is investigated. The methods include MM+ and PM3 calculations with the Monte Carlo techniques using the Metropolis algorithm in the temperature range of...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
HUJOS
2020-07-01
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| Series: | Tạp chí Khoa học Đại học Huế: Khoa học Tự nhiên |
| Subjects: | |
| Online Access: | http://jos.hueuni.edu.vn/index.php/HUJOS-NS/article/view/5432 |