An ONIOM investigation of the effect of conformation on bond dissociation energies in peptides
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DOI: 10.1002/jcc.25538
Abstract: In the present study, we use the ONIOM strategy of Morokuma and coworkers to examine the various CH bond dissociation energies (BDEs) of a small peptide (2ONW) and compare these with values obtained for its… read more here.
Keywords: bond dissociation; dissociation energies; effect; oniom investigation ... See more keywords