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Analyzing the selectivity and successiveness of a two-electron capture on a multiply disulfide-linked protein

Dumont, Elise; Laurent, Adele D; Loos, Pierre-Francois; Assfeld, Xavier


Hybrid QM/MM calculations were performed on a circular macropeptide (kalata B1, PDB ID 1NB1) containing three disulfide linkages, to evaluate their respective reactivities toward (gas-phase) electron valence-attachment of one and two electron(s). The three disulfide bonds -CH2-S-S-CH2- were simultaneously described at the MP2/6-31+G**(S),6-31G*(C,H) level of theory, and the remaining of the 29 residues of kalata B1 were described by the CHARMM27 force field. The one-electron addition is favored...[Show more]

CollectionsANU Research Publications
Date published: 2009
Type: Journal article
Source: Journal of Chemical Theory and Computation (JCTC)
DOI: 10.1021/ct900093h


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