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Especially the propensity of selected sequence motifs for intramolecular folding of the probes and/or the targets and also for the formation of special intermolecular complexes are expected to involve longer runs of subsequent nucleotides causing deviations from the additivity assumption (Eq. (16)).
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Intermolecular interaction energies for representative configurations of intermolecular complexes were analyzed using the supermolecular approach at the MP2/6-311+G∗ level, which resulted in substantial interaction strengths for all the three forms of intermolecular interactions.
Gibbs free energies (ΔG) of individual molecules and intermolecular complexes were calculated in gromacs.
Titration in the presence of other ligands, rapidly provides information on the mechanism of action of the test compound, identifying the intermolecular complexes that are relevant for structure-based design.
Intermolecular interactions within PVP C70 complexes are weak and a hydrodynamic field can destroy complexes.
In the solid state both complexes are stabilized by intermolecular hydrogen bonding and form supramolecular architecture.
The crystal packing of Zn II) complexes are stabilized by intermolecular classical hydrogen bonds of O H⋯O and N H⋯O types.
Using the same stringent criteria described above, intermolecular cross-links for the two complexes are also presented in Table 1, and the corresponding MS2 spectra are shown in Figs. S4 and S5.
The structures of the complexes are stabilized through weak intermolecular C H⋯S, N H⋯S and N H⋯N interactions.
The complexes are stabilized by various types of intermolecular extended hydrogen bonding providing supramolecular framework.
The supramolecular features in these complexes are guided and controlled by weak directional intermolecular interactions.
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