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Molecular dynamics and structure-activity relationships identify molecular determinants of isoxazole 1 inhibition of Cn Acs1 To further characterize the interactions that contribute to the binding of isoxazole 1 to Cn Acs1, we performed molecular dynamics (MD) simulations using Schrdinger software as described in the Methods and Table S4

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[DOI] [PMC free article] [PubMed] [Google Scholar] 122.Costello L.C., Levy B.A., Desouki M.M., Zou J., Bagasra O., Johnson L.A., Hanna N., Franklin R.B

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