Our news journalists obtained a quote from the research from Katholieke Universiteit Leuven, "Improving the binding free energy calculation accuracy is further attempted by using rescoring schemes after short molecular dynamic simulations of the obtained docked complexes. These data are then compared with the corresponding experimental enzyme activity data."
According to the news editors, the research concluded: "The results are analyzed from a structural point of view emphasizing the strengths and limitations of the techniques applied in the study."
For more information on this research see: Thermodynamic computational approach to capture molecular recognition in the binding of different inhibitors to the DNA gyrase B subunit from Escherichia coli.
The news correspondents report that additional information may be obtained from
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Keywords for this news article include: Leuven,
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