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In the present work, a QSRR study has been carried out on the GC/MS system retention times (tR's) for 85 volatile organic compounds by using structural molecular descriptors.
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In parallel we are using structural, biochemical, molecular and cellular assays to investigate the assembly and regulation of human telomerase.
Several of these mutations alter amino acid residues that localize to the active site of the UBIAD1 prenyltransferase domain as determined by molecular modeling using structural models of bacterial and archaeal UbiA prenyltransferases (Bräuer et al., 2004, 2008; Nickerson et al., 2010; Cheng and Li, 2014; Huang et al., 2014).
Rather than using structural differences, tissue is analysed at a molecular level and yields objective results.
The charge-induced deformations of single-walled carbon nanotubes in axial and radial directions are obtained by using the molecular structural mechanics method and considering the electrostatic interactions as external loads acting on carbon atoms.
By using a molecular modelling approach, we observed that CsGT45 and MtUGT71G1 share higher structural similarity, indicative of similar binding modes with sugar donors.
Structural figures were prepared by using the PyMOL Molecular Graphics System, Version 1.4, Schrödinger, LLC.
Visualization of the structural change of the Aβ models during MD simulations was carried out by using the visual molecular dynamics (VMD) software (version 1.8.6) [58].
We do this by using molecular markers.
The structure of a molecule (e.g., its geometric or quantum properties) can be represented by several structural molecular descriptors, and the information contained in the descriptors reflects the nature of the molecular representation used.
The reference styles used will be identical to the style used by Nature Structural and Molecular Biology.
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