title: Alternating chemical ligation reactivity of S-acyl peptides explained with theory and computations.
abstract: Previously discovered alternating reactivity of S-acyl di-, tri-, and tetrapeptide in internal chemical ligation reactions is rationalised using conformational search, virtual screening methods and quantum chemical calculations. Conformational preorganisation is shown to be the major controller of reactivity, with hydrogen bonding providing additional stabilisation for the tetrapeptide structure.
authors: Department of Chemistry, University of Florida, Gainesville, FL 32611-7200, USA.
authors: Alexander A
authors: AA
authors: Oliferenko
authors: Alan R
authors: AR
authors: Katritzky