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A molecular packing analysis of some ferrous porphyrin complexes
Author(s) -
Hall David,
Barry Sexton K.
Publication year - 1982
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540030418
Subject(s) - porphyrin , ferrous , solvent , chemistry , computational chemistry , crystallography , chemical physics , materials science , photochemistry , organic chemistry
An analysis has been made of the applicability of various sets of nonbonded interaction potential parameters which do not consider hydrogen atoms explicitly, to represent molecular packing interactions in crystals of ferrous porphyrin complexes, which are models for deoxyhemoglobin. Ordered regions of the structures are well described, but disordered solvent or ligands cause difficulty.