Application to Proteins and Nucleotide Base Stacks

2 Application to Proteins and Nucleotide Base Stacks. - The NFC method described above (in its matrix block form17,18) has been applied for different proteins and nucleotide base stacks. In these calculations the DOSs of active and inactive pig insulin24,25 were first computed. 

The two forms of pig insulin have the same sequence, but somewhat different conformations. The calculations were extended also for the determination of the hopping conductivities of these proteins. The method of these calculations and the results are described in detail in refs. 24-26 and in a review paper.27 Therefore the results obtained are mentioned only very briefly in this Review. 

6-31G basis and applies correlation corrections. The hopping conductivity of the stack increases in the same time by 1 order of magnitude with the better basis and by further 2.5 orders using correlation corrected level schemes for the dimers.31-33 In this way one obtains at = 10 s 1 a value of 1Q-1 cm-1 for the hopping conductivity for a C stack of 100 units. (The same result was 

In this procedure the original delocalized HF MOs would serve as starting point. After a localization10,12 of the MOs one can define units (which have two or a few centers) and dimers of two consecutive units. One can then define new Fock and overlap matrices for these dimers . After that one can proceed in the same way as in the case of dimers of an aperiodic chain (1) solution of the generalized eigenvalue equation of the new Fock operators belonging to the 

The proposed method has not been applied yet, but we plan after coding to perform in this way correlation corrected calculations for the lowest unfilled and lowest filled levels of large molecules. One should be aware that most probably the method works the better, the more heteroatomic bonds are in the investigated molecules. 

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