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In explicit simulations in the absence of metal surface, we find that among the experimentally verified strong binders the side chain groups within the T-S-T region make hydrogen bonding with water molecules, i.e. being more solvent exposed.
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In the mesophase the side chain crystals were molten and the layer spacings increased proportionally with increasing side chain length.
The influences of the side chain density and the side chain length on the phase behavior were discussed in detail.
The side chain imidazole of His is an aromatic ring.
We only consider the side chain number m = 1 3.
The median intra family RMSD of the side chain's heavy atoms of the binding site was 1.6 Å while the median intra family RMSD of the backbone was 1.0 Å. Ligand sets encompassed from 8 to 365 known binders and from 155 to 15,560 decoys.
The R1775C mutation alters the side chain from a basic side chain to a polar side chain.
The potential was highest near the side chain of Lys23.
The side chain resonances were shifted <0.1 ppm.
The side chain of Glu was truncated due to flexibility.
An indole group also forms the side chain of tryptophan.
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