https://www.selleckchem.com/pr....oducts/Furosemide(La
Special-purpose classical force fields (FFs) provide good accuracy at very low computational cost but their application is limited to systems for which potential energy functions are available. This excludes, e.g., most metal-containing proteins or those containing cofactors. In contrast, the GFN2-xTB semi-empirical quantum chemical method is parameterized for almost the entire Periodic Table. The accuracy of GFN2-xTB is assessed for protein structures with respect to experimental X-ray data. Furthermore, the results are compa
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