A choice of quantum-chemistry methods for calculations of electronic affinity of aminoacids

Romanova T.A.1, Avramov P.V.2

1. Institute of Computational Modeling of SB RAS, International Scientific Centre of Organisms Extremal State Research of SB RAS
2. Kirensky Institute of physics of SB RAS
Section: Experimental/Clinical Study
UDK: 547. 323     
Year: 2004
The results of testing of a set of quantum-chemistry methods for calculations of electron affinity of aminoacids and active sites of hemoproteins have been presented in the paper. It has been shown that the semiempirical PM3 method is the best for aminoacids and ab initio DFT PBE 6-31G* one is the best for iron-containing structures. The aminoacid triptofane has the maximal value of electron affinity. The main conclusion about absence of general method for description of electron affinity of complex biological macromolecules (like hemoproteins, which contain both poor aminoacid organic parts and hem structures with iron atom inside) has been maid
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Romanova T.A., Avramov P.V. (2004) Biomeditsinskaya khimiya, 50(application 1), 56-60.
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