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Novel Y-shaped barbituric acid (BA) derivatives have been designed using rational methods including molecular docking.
In the present study, the binding mechanism between the substrate 2-methylbutyrate AMP (2MeBA) and MacsMa were explored by integrating multiple computational methods including molecular docking, molecular dynamics simulations, binding free energy calculation, active site access channel analysis and principal component analysis.
Typically, a nanofiber can be generated through various methods including molecular self-assembly, electrospinning, and thermally induced phase separation [53].
Molecular similarity has been measured by a variety of methods including molecular descriptor based similarity, common molecular fragments, graph matching and 3D methods such as shape matching.
13 Various structure-based methods, including molecular docking and dynamics, can be utilized for HLA peptide binding predictions.
The structures so obtained are useful as a benchmark of faster methods, including molecular mechanics (MM) and hybrid quantum mechanics/molecular mechanics (QM/MM) methods.
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Dominant methods include molecular biology, genetics, cell biology, electrophysiology, and subcellular or multicellular imaging.
Simulation methods include molecular dynamics and Monte Carlo with applications in thermodynamics, kinetics, and topics in statistical mechanics.
These methods include molecular dynamics, biopolymer, and homology modeling, which focus on the atomic structure of biomaterials, electronic structure methods, and free-energy simulations.
These methods include molecular dynamics and homology modeling, which focus on the atomic structure of biomaterials, electronic structure methods, and free-energy simulations.
Top-down processing methods include molecular beam epitaxy (MBE), ion implantation, e-beam lithography, and X-ray lithography.
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