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Comparison of electrostatic potential around proteins calculated from Amber and AM1 charges: application to mutants of prion protein

Zuegg, Johannes; Bliznyuk, Andrei; Gready, Jill


On the basis of arguments of complementary fit of shape and charge polarity or hydrophobicity, molecular electrostatic potentials (MEPs) around proteins are commonly used to deduce likely sites for interaction with ligands or other proteins, including for variations such as mutations. But protein MEPs calculated classically from fixed force field descriptions, including those with implicit solvent models such as in Delphi, do not allow for repolarization of protein residues within the protein...[Show more]

CollectionsANU Research Publications
Date published: 2003
Type: Journal article
Source: Molecular Physics


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