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This means that the corresponding receptor residue does not establish a favourable contact with any of the ligand atoms [ 29].
As the size of the third ring increases from 5 to 11 members (compounds 1– 4 and 6– 8), it gives a more favourable contact with these residues, with the first and second rings (the coumarin moiety) and the sulfamate occupying nearly identical positions.
Similar(58)
Because of the segregation of polarity and nonpolarity, amphipathic molecules in any solvent will spontaneously form aggregates that minimize energetically unfavourable contacts (by keeping unlike regions of molecules apart) and maximize favourable contacts with the solvent (by keeping similar regions of molecules together).
The eIF4E complex crystal structures with Bn7GMP and FBn7GMP show that additional favourable contacts of the benzyl groups with eIF4E contribute binding energy that compensates for loss of the β and γ-phosphates.
NFAG can be accommodated in the catalytic site of T-state GPb at approximately the same position as that of NAG and stabilize the T-state conformation of the 280s loop by making several favourable contacts to Asn284 of this loop.
Azido-NAG can be accommodated in the catalytic site of T-state GPb at approximately the same position as that of NAG and stabilizes the T-state conformation of the 280s loop by making several favourable contacts to residues of this loop.
Earlier studies of hUPP1 suggested that hinge closure was driven by the creation of energetically favourable contacts between residues from the one chain with the small molecules bound to the other chain's active site [20].
This increases favourable contacts and reduces adverse interactions, which, in turn, minimizes the total FEB [ 9].
The choice of residues allows for various intermolecular arrangements which lead to favourable contacts between each peptide strand.
Thus, min(Dist R,L) with a 4.0 Å threshold indicates the presence of receptor-ligand favourable contacts (HBs and HPs).
Here we envisaged that a comparatively bulky substituent may make favourable contacts with the Caf1 active site pocket lined by residues Phe, Pro, Ser, and Leu (Fig. 2c and d).
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com