title: On the role of short and strong hydrogen bonds on the mechanism of action of a model chymotrypsine active site.
abstract: The electronic properties of a chemical model that mimics the His-57...Asp-102 catalytic residues of alpha- chymotrypsine during the transition from normal hydrogen bond to short and strong hydrogen-bond regimes are presented. The results suggest that upon a global external stimulus induced by compression, the system response is the transfer of the nucleophilic reactivity from the model Asp-102 moiety toward the model His-57 fragment in the hydrogen-bonded complex. In this way, the catalytic effect may be consistently explained on the basis of a pair site reactivity model framed on the second-order static density response function.
authors.affiliation: Department of Chemistry, Faculty of Ecology and Natural Resources, Universidad Andrés Bello, Santiago, Chile. ge.mino@uandresbello.edu
authors.forename: German
authors.initials: G
authors.lastname: Miño
authors.forename: Renato
authors.initials: R
authors.lastname: Contreras
mesh_terms: D020134:Catalytic Domain; D002918:Chymotrypsin / Q000737:chemistry* / Q000378:metabolism; D004583:Electrons; D006860:Hydrogen Bonding; D008958:Models, Molecular; D011522:Protons; D055672:Static Electricity; D013499:Surface Properties
chemical_list: D011522:Protons; D002918:Chymotrypsin