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Open image in new window Figure 3 Effect of H 2 S molecule distance on the adsorption energy.
The effect of H2S molecule distance on the adsorption energy from (5,0) SWCNT (a) and (5,5) SWCNT (b) calculated by B3LYP/6-31G* B3LYP/6-31G*
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The Ends ratio is a measurement of the DNA curvature as given by the ratio: (length along the molecule)/(distance between the two ends of the DNA segment) in a selected window.
A grey bar indicates that the target was not found, and a red bar indicates that a molecule with distance = 0 (usually the identical molecule) is present in the ChEMBL reference list.
There were several descriptors having the same values for all molecules (the distance between any pair is zero), and so forming an equivalent class from which one descriptor was chosen; this led to a ({1530} times {1530}) distance matrix having a very high likelihood of ties [21], in turn, leading to a combinatorial explosion of dendrograms.
At μ1 = 0.05 this bias becomes negative, indicating the predominance of molecules with distance values below average.
Furthermore, the position of the water oxygen atoms allows the water protons to act as hydrogen bond donors in a variety of orientations of the water molecule [O5···O7 distances: 2.680 7) Å and 2.838 7) Å].
D308 is too far away to coordinate Mn2+ directly but is hydrogen-bonded to two of the coordinating water molecules at distances of 2.6 and 2.7 Å, respectively.
Specific recognition and targeting between interacting biological molecules at distances > 5Å are determined by the average AQVN and the EIIP, which are derived from the general model pseudopotential.
These issues are largely obviated in optical mapping since the mapping substrate is just naked, fully deproteinized DNA molecules, and "distances" are robustly estimated by measurement of integrated fluorescence intensity [ 53, 63] using a dye (YOYO-1), whose measured fluorescence intensity is somewhat insensitive to base composition or extent of DNA elongation.
The bond lengths given in this table are included N O bonds of NOx molecule, average Ti N distance, and new N N and N O distances between the nanocomposite and adsorbed NOx molecule.
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