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Using molecular docking-based binding energy to predict toxicity of binary mixture with different binding sites

✍ Scribed by Yao, Zhifeng; Lin, Zhifen; Wang, Ting; Tian, Dayong; Zou, Xiaoming; Gao, Ya; Yin, Daqiang

Book ID
120824414
Publisher
Elsevier Science
Year
2013
Tongue
English
Weight
629 KB
Volume
92
Category
Article
ISSN
0045-6535

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## Abstract The standard (absolute) binding free energy of the antibiotic sparsomycin with the 50S bacteria ribosomal subunit is calculated using molecular dynamics (MD) free energy perturbation (FEP) simulations with restraining potentials developed by Wang __et al.__ [Biophys. J. 91:2798–2814 (20