A new approach to the calculation of the energy of Van-der-Waals interactions in protein macromolecules. Dielectric permeability as a physical parameter for the calculations

The problem in the calculation of. Van der Waals interactions in protein gl obules based on the theory of condensed media was considered. The Van der W aals interactions are represented as energies of interaction of regions wit h a uniform density distribution. A definition of the local dielectric cons tant as a function of coefficients of absorption of molecular groups with. a particular conformation was introduced. The applicability of this approac h was estimated. The theory enables one to circumvent the problems arising in calculations based on pairwise additive approximation. The methods provi des a high accuracy in determining the focal features of spatial structures of globular proteins and physicochemical characteristics of their constitu ent amino acids and molecular groups.