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Vibrational circular dichroism (VCD) provides a growing and promising technology for the determination of the absolute configuration of molecules in solution, including drug molecules.
The FTIR of SPS/PVME blends show that sulfonate groups of PS affect polymer miscibility through changes in configuration of molecules, rather than through direct interaction with the PVME.
These experiments indicate a distinct configuration of molecules forming apoptogenic complexes associated with Bak-H1.2 activity, perhaps determining the release of intermediates from the mitochondria.
Generally, deviation of the temporal approximation from the spatiotemporal dynamics can also be due to the time-variant spatial configuration of molecules in the cellular compartments and would require state-/time-dependent delay distributions.
Furthermore, the presence of heavy atoms within the host framework, coupled with the guest molecule's induction of a single-crystal-to-single-crystal transformation, allows the absolute configuration of molecules that do not contain heavy atoms to be unambiguously determined using ubiquitous Mo Kα irradiation sources on in-house diffractometers.
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The binding energy of the most stable configuration of molecule A and PBD of Plk1 was −37.5 kJ/moL (Table 1).
Hydrogen bonding is important in biology because of its major role in determining the configurations of molecules.
Packmol is a third-party package designed to create initial "packed" configurations of molecules for molecular dynamics or other simulations [75, 76].
Firstly, an initial set of random configurations of molecules is transformed into a more ordered phase, where most molecules are elongated along the applied field direction.
Molecule-level data frequently experiences the problem of "high dimensionality," where the data has a large number of independent attributes; this is because molecule-level data tends to have thousands (or tens of thousands) of possible molecules, configurations of molecules, or molecule-molecule interactions, and these are represented in datasets as features.
Longer covalent bond with greater angle reduces the energy required to change the configuration of the molecules and Si O molecules are more readily moved compared to C C molecules.
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