Premium
All valence electron band structures of simple periodic protein models
Author(s) -
Ladik János
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560080704
Subject(s) - simple (philosophy) , chemistry , valence electron , perpendicular , valence (chemistry) , electron , chemical physics , molecular physics , electronic structure , computational chemistry , hydrogen bond , electronic band structure , valence bond theory , atomic orbital , crystallography , physics , condensed matter physics , molecule , quantum mechanics , mathematics , geometry , philosophy , organic chemistry , epistemology
After a review of the models for the electron structure of proteins it is demonstrated with the aid of semiempirical all‐valence crystal orbital calculations on one‐dimensional chains and two‐dimensional networks of simple homopolypeptides (polyformamide and polyglycine) that the interactions along the main chain of a polypeptide and along the hydrogen bonds perpendicular to it have to be taken into account simultaneously. The results indicate also the nonnegligible effect of second neighbors interactions in the two‐dimensional case. Finally, the next necessary steps to approximate the electronic structure of proteins are briefly discussed.