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Charge distribution and patches within the binding cavity of both monocot and dicot crop plants were studied extensively.
Comparative docking study of sulphate inhibitor into the binding cavity of both monocot and dicot AGPase SS reflects a similar mode of binding specificity.
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Although the endogenous ligand for McbR is still unknown, clear unambiguous density for a bound entity was observed in the FCD ligand binding cavities of both monomers of McbR.
Natural phytochemicals which can both bind to the hydrophobic lipid A binding cavity of MD-2 and react with C133 represent future directions in screening the novel and potent anti-septic shock and anti-inflammatory drugs that specifically inhibit the LPS/TLR4 pathway.
Triptofordin B1 could reduce the binding cavity of BACE1; the results reveal that Triptofordin B1 could bind to BACE1 and better than 1M7, which could be used as potential lead drug to design novel BACE1 inhibitor for AD therapy The authors declared that there is no conflict of interests.
Flavonoids have a compact rigid skeleton which fit precisely within the binding cavity of CYP1B1.
Post-processing analysis of MD simulations assisted for better understanding of molecular mechanism of studied compounds at the binding cavity of AT1 receptor.
The published crystal structure of MDM2 bound with the p53 binding domain has revealed that three key hydrophobic residues of p53 are buried deep into the binding cavity of MDM2 and thus are central to p53 MDM2 binding.
Two inhibitor molecules are bound in the central RNA binding cavity of RNase A exploiting interactions with residues from peripheral binding sites rather than from the active site of the enzyme.
Furthermore, we solved the crystal structures of apo-MeTr, CH3-H4-folate-bound MeTr, and H4-folate-bound MeTr, revealing a substrate-induced closure of the CH3-H4 folate binding cavity of MeTr.
b Docking conformation of title compound 3 (generated by MOE docking software) properly accommodated into the binding cavity of histone acetyltransferase enzyme and developed hydrogen bond and two arene-cation and arene-arene interactions with active site residue Arg176, Arg124 and Trp180.
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