Development of AMBER parameters for molecular dynamics simulations of boron compounds containing aromatic structure
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CitationKurt, B. ve Temel, H. (2021). Development of AMBER parameters for molecular dynamics simulations of boron compounds containing aromatic structure. Chemical Physics Letters , 775, 1-8. https://doi.org/10.1016/j.cplett.2021.138656
In this study, the Amber force field parameters for benzodioxaboroles which are boron compounds containing aromatic structure, were produced. The Root-Mean-Square Deviation (RMSD) value between the minimized geometries and x-ray structures was found to be very close to the values obtained by the quantum mechanical calculation. Then, an anti-cancer boron compound was used as ligand, molecular dynamics simulation of the DNA-Ligand complex was successfully performed and the previously reported experimentally anti-cancer feature was approved by the molecular dynamics simulation. As a result, the library of parameters needed to perform molecular dynamics simulation of benzodioxaborole compounds was produced successfully.
SourceChemical Physics Letters