期刊
MOLECULAR SIMULATION
卷 39, 期 13, 页码 1034-1041出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927022.2013.792928
关键词
quantum chemical calculation; molecular dynamics simulation; purine inhibitors
资金
- CNPC Innovation Foundation [2010D-5006-0204, 2011D-5006-0202]
- Fundamental Research Funds for the Central Universities
- Science Foundation of Shandong Province [ZR2010AQ014, 2012BM010]
Inhibition mechanism of three purine compounds, adenine (A), 2-amino-6-thiol-9H-purine (B) and 2,6-dithiol-9H-purine (C), was investigated by quantum chemical calculation and molecular dynamic simulation. The molecular reactivity was studied by quantum chemical calculation, and the distribution of the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), the energy gap between HOMO and LUMO and the Fukui index were proposed to describe the active sites of molecules, and the inferred inhibition efficiency followed the order of A
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