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Strict criteria (perfect match of 2 8 nt in the seed region; no more than -25 kcal/mol low free energy of miRNAs-mRNA binding) were applied to the target prediction procedure.
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Molecular modeling studies (i.e. molecular docking and free energy of binding analysis) were applied to shed light at an atomistic level on the pharmacodynamic properties driving the interaction of 4 6 with HSA.
Preincubated protein binding mixtures were applied to the microarrays and incubated for 1 h at room temperature.
Monte Carlo simulations with second-moment approximation of tight-binding potential were applied to study the sintering dynamics and thermal stability for novel configurations of Ag clusters.
For the binding assay, lectins were applied to shellfish tissues for 30 min at different concentrations (50, 20, 10, 5, and 1 μ>g/mL).
Several algorithms that take into account conservation of the seed site, distribution through the 3′-UTR, and antisense RNA-binding site accessibility, were applied to identify miRNA that could potentially target the EEF1A2 mRNA.
To identify potential residues that could be involved in inter-protein binding protein disorder prediction programs were applied to the nucleoprotein sequences and combined into a consensus prediction.
To ensure complete removal of unbound Mg2+/ATP from PP2Ac, excess okadaic acid was added to the activated enzyme to block the binding of ATP/PTPA before samples were applied to gel filtration chromatography (1st and 2nd) and ICP-MS analysis.
Molecular modeling techniques were applied to predicting binding energies for nanocomposites comprising exfoliated clay layers treated with ammonium salts (usually quaternary) and dispersed in nylon 6,6 resin.
Subsequently, multiple docking and scoring protocols employing the software Autodock Vina and rDock were applied to predict binding modes and rank order ligands.
In this work, molecular dynamics (MD) simulations combined with molecular mechanics generalized Born surface area (MM-GBSA) and solvated interaction energy (SIE) methods were applied to calculate binding free energies of MDM2 with the peptide inhibitor P4 and non-peptide inhibitor WK23.
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