Factors Affecting the Conduction Properties of Proteins

Since biopolymers like proteins are present in our body in an aqueous medium surrounded by clusters of ions, the electronic structure calculations on these biomolecules need investigation in the presence of solvation shells. In other words, the effects due to the environment on the properties of the macromolecules also need consideration. 

There have been several studies for the determination of the water/solvent structure around biomolecules using the Monte Carlo method [77-84]. The band structures of several homopolypeptides have been calculated using the effective field of water molecules. In their calculations, Clementi et al. (1977) [77] represented each water molecule by 23 point charges contributing to the 

Apart from the above mentioned methods, there are other possible approaches for simulating the solvent structure. For example, in the supermolecule calculations reported by Pulhnann et al. (1975) [86], the approach 

---