Dynamics Studies Of Charge Transmission Of DNA

The paper describes the basic concept and the structure of DNA molecule and mainly investigates the following questions: the creation of cavity and the transferable electrons, the transfer path of cavity and electron and the transfer mechanism and velocity. When using the Hamiltonian of a tightly bound state model to calculate the electron transferring process, we should establish the Hamiltonian of the system, postulate reasonable wave functions of the initial and end states while taking into account the effects of the multi-path competing mechanism and base stack and environment on the transferring velocity in the process of charge transfer, then study the electron tunneling effect to give the local wave function of the initial, transitional and ending states. The DNA double-strand in the biological system is complementary, in which a single strand contains all the genetic information. To investigate the behavior of electron transferring in the DNA double-strand, we can proceed with that in the single-strand.Biomacromolecules are in a highly organized molecular system, in which the electron transfer process is related to the whole properties. Because the molecular system with many atoms is comparably large, it is hard to study it with quantum chemistry ab initio, or establish a reasonable theoretical model. The key factor is to develop viable calculation method. Biomacromolecules can be taken as multi-block copolymers, and therefore we may break it up as a series of blocks and take exact quantum chemistry calculation on each one when taking into account the electron structure and the geometrical configuration of each block. Then we can identify or assemble the blocks with the mechod of molecular mechanism, meanwhile get some related regulations and the whole structure of the biomacromolecules. We investigate the question of electron transferring in the tight bound model on the basis of the above method. The statistical average of the possible model systems is given with the mechod of statistical mechanism, and computer simulation of the process of electron transferring in biomacromolecules is investigated in the last.Secondly, with the molecule assemblage, we get the structure of biomacromolecules (including kinds of possibly active models) and the potential among the blocks.Last, on the basis of the above calculation, we take each block as a grid point to calculate the whole biomacromolecules and investigate the electron transferring mechanism, which can provide theoretical explanations or predictions on the charge transferring process in DNA.