Binding free energies for nicotine analogs inhibiting cytochrome P450 2A6 by a combined use of molecular dynamics simulations and QM/MM-PBSA calculations

Haiting Lu, Xiaoqin Huang, Mohamed Diwan M. Abdulhameed, Chang Guo Zhan

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

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Biochemistry, Genetics and Molecular Biology

Chemistry

Pharmacology, Toxicology and Pharmaceutical Science

Material Science