Free energy calculation on base specific
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Piotr Cieplak; Shashidhar N. Rao; Peter D. J. Grootenhuis; Peter A. Kollman
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Article
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1990
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Wiley (John Wiley & Sons)
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English
β 865 KB
We present the results of free energy perturbation/molecular dynamics studies on 3-DNA . daunomycin and 3-DNA . 9-aminoacridine complexes as well as on B-DNA itself in order to calculate the free energy differences between complexes having different base pair sequences. The results generally reprodu