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Factors Influencing Ligand‐Binding Properties of Heme Models: A First Principles Study of Picket‐Fence and Protoheme Complexes
Author(s) -
Rovira Carme,
Parrinello Michele
Publication year - 1999
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/(sici)1521-3765(19990104)5:1<250::aid-chem250>3.0.co;2-c
Subject(s) - porphyrin , heme , diatomic molecule , protoporphyrin ix , protoporphyrin , ligand (biochemistry) , chemistry , polar , computational chemistry , chemical physics , photochemistry , molecule , physics , organic chemistry , receptor , biochemistry , photodynamic therapy , enzyme , astronomy
New insights into the chemistry of heme models are provided by density functional calculations on iron‐protoporphyrin‐IX [Fe(PPIX)] (see illustration) and iron porphyrin picket fence [Fe(T piv PP) (2‐meIm)]. For example, the structure and strength of the iron‐diatomic bonds and their sensitivity to polar interactions with the immediate ligand environment are investigated.