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The conformational contribution arises from the difference in energies between molecularly optimised conformations of the same molecule, whilst the conformational deformation energy arises from the change in energy of a conformation on moving from the gas phase to the solid state.
Rotatable bonds of a conformation are colored according to their classification into usual, borderline and unusual torsion angles, using the list of allowed angles from the corresponding patterns.
Each row contains the protein ID, which is a hyperlink points to the PDB website [40], the target name, the fit values between the small molecule and the pharmacophores, and a unique orientation of a conformation of the query along with the 3D structure information of the target visualized by the Jmol applet.
For calculation of a conformation energy, amino acid residues are represented by points, and interaction energies among amino acid residues are given as (1+K -body interactions, that is, an unit of interacting (1+K -bodydues cooperatinteractionsbuthat sisgle energy vanunitofthe conformatinteractingy.
However, for L-amino acids such as Asp or Asn, interactions between the side-chain carbonyl group with the carbonyl of the main-chain peptide bond can give rise to relative stabilisation of a conformation with a positive φ angle [33].
The free energy ΔGi of a conformation i is given by the equality <img src="http://journals.plos.org/plosone/article/asset?id=info?doi/10.1371/journal.pone.0000355.e003.PNG" class= inline-graphic"/>, which includes the sum over the states of a loop conformation.
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The band 807 cm−1 is thus the marker of A-conformation (if the nucleoside conformation does not remain in the C2′- endo conformation) and its intensity increased the most for DNA modified by binaphthoquinone and plumbagin.
Several biophysical techniques including X-ray diffraction, CD, Fourier transform infrared spectroscopy (FTIR), hydrogen deuterium exchange, proteinase K digestion, and binding of a conformation-sensitive fluorescence dye revealed that R- and S-fibrils have substantially different secondary, tertiary, and quaternary structures.
The binding of a conformation-dependent ligand has been used to assess the degree of denaturation of some GPCRs following heat treatment [65] [68].
However, we assume that C/C0 is equal to F, which is defined as the specific fluorescence of proteoliposomes associated with the binding of a conformation-dependent antibody, normalized to the specific fluorescence observed for proteoliposomes that were not heated.
L5 6 thus may be a prime location for detecting structural rearrangements through readout of a conformation-sensitive FP. 10.7554/eLife.00800.003 Figure 1.
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