Ontology highlight
ABSTRACT:
SUBMITTER: Matsui T
PROVIDER: S-EPMC6412623 | biostudies-literature | 2019 Feb
REPOSITORIES: biostudies-literature
Molecules (Basel, Switzerland) 20190225 4
We estimated the redox potential of a model heme compound by using the combination of our density functionals with a computational scheme, which corrects the solvation energy to the normal solvent model. Among many density functionals, the LC-BOP12 functional gave the smallest mean absolute error of 0.16 V in the test molecular sets. The application of these methods revealed that the redox potential of a model heme can be controlled within 200 mV by changing the protonation state and even within ...[more]