Atomic charge models for polypeptides de
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M. N. Bellido; J. A. C. Rullmann
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Article
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1989
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John Wiley and Sons
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English
β 777 KB
Ab Initio charge distributions for amino acid dipeptides are derived utilizing two medium-sized basis sets. Peptide charges differ in two ways from those of existing force fields: the magnitude of the peptide dipole and the dependency on the residue type. The merging of charge distributions of side