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You can ameliorate the ergonomic problems by using docks and external peripherals, as mentioned above.
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This positive value correlated with the smallest fraction of cytochrome c surface involved in the interactions with the domains of Apaf-1 in this structure as compared with the model structures that were obtained by using docking programs (see Table 2).
The Nfs1-scaffold interactions are predicted by protein docking, thus suggesting that using docking methods to resolve pathway structure might be an adequate method, under similar circumstances.
The potential anti-angiogenesis targets of Lenalidomide derivatives were virtual screened on Auto-Dock 4.0 by using reverse docking method.
Regarding the sampling aspect, protein flexibility could be partially considered by using ensemble docking or induced-fit docking strategies.
The favorable interactions between some of the new compounds and the active site of different CA isoforms were delineated by using molecular docking which may be useful for designing compounds with high affinity and selectivity for some CAs with biomedical applications.
Docking analysis of the crystal structure of ENR performed by using Surflex-Dock in Sybyl-X 2.0 software indicates the occupation of pyrrolyl substituted aryloxy 1,3,4-thiadiazole into hydrophobic pocket of InhA enzyme.
In this study we derived cutoff scores either by using the docking scores of the cocrystal structure ligands or by averaging the docking or weighted scores of all the ligands binding to the five crystal structures (Table 1).
By using molecular docking, the binding energies and nearest amino acids were calculated.
By using computational docking tools to construct a compendium of quaternary structural models, it becomes feasible to interrogate which of the models, with similar energy scores, are correct by using experimentally derived distance constraints.
The objective of the current study is to identify the reason for such biological activities of the molecules by using molecular docking studies.
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