Matrix block NFC method

One should further mention that the above described so-called matrix block NFC method was extended also for the case of bridges between different segments of the disordered chain19 (extended matrix block NFC method) which was necessary to take into account the disulfur bridges in proteins. This rather complicated formalism we don t present here, but refer to the original... 

Applying the matrix block NFC method defined by equations (6)-(8) with the matrices Fdimer one can calculate the total DOS with correlation in the same way as before. 

A further test of the reliability of the matrix block NFC method is shown in Figure 4.29. A calculation was performed for a sequence of 20 gly-gly-ser units and, to within about 0.002 au, we could reproduce the band limits of the exact periodic calculation of Suhai et This is quite... 

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. 

In connection with NFC method in its matrix-block form, it is noteworthy that the inverse iteration technique enables one to com-... 

The comparison of the results obtained by direct CO and by NFC calculation of the DOS-s show even in the case of the more complicated periodic poly(gly-gly-ser) chain excellent agreement (the band limits and the peaks in the DOS-s curves agree within 0.002 a.u. 0.05 eV which was the step length applied in the NFC procedure). Therefore one can expect that also in the case of disordered chains the NFC method in its matrix block form provides highly reliable results. For quasi-lD-systems there seems to be no other method which can compete with this technique. For 2- and 3D disordered systems unfortunately there is no way to write down a tridiagonal (or triblockdiagonal) matrix and therefore the method is not applicable (for further details see the paper of Ladik at ref. /2/). 

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