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The minimal EC50 values of designed compounds against Xanthomonas oryzae pv.
The explosive power and power index were calculated to assess the potential of designed compounds.
Different density functional theory (DFT) methods are used for optimization of designed compounds.
The singlet-triplet energy splitting (ΔΕST) values of designed compounds are smaller than that of DABNA-1.
Further molecular docking studies provided a better insight into the binding of designed compounds within the homology modeled active site of CnCYP51 (Cryptococcus CYP51-14α-demethylase CYP51-14α-demethylase CYP51-14α-demethylase
The preliminary study with selected compounds 6e and 6f showed that reactivity towards mitochondrial thiol compounds cab be considered as cytotoxic mechanism of designed compounds.
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These findings open up the possibility of designing compounds with new modes of binding.
In the past years, a great effort has been placed in understanding the biology and biophysics of missense and ΔF508-CFTR phenotypes with the aim of designing compounds tailored at correcting their dysfunction.
An X-ray crystal structure of one of the designed compounds bound to ERRgamma LBD confirms the molecular basis of the selectivity.
Detonation velocity and detonation pressure of the designed compounds are in the range of 5.62 9.46 km/s and 11.72 41.44 GPa, respectively.
Docking was performed on colchicine binding site of tubulin to study the binding mode of the designed compounds.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com