A new approach for the calculation of the energy of van der Waals interactions in macromolecules of globular proteins.
Van der Waals interaction energy in globular proteins is presented by the interaction energies between regions of protein spatial structure with homogenous medium density distribution. We introduce a notion of the local medium permittivity as a function of absorptance of molecular groups with particular conformation. Proposed theory avoids shortcomings which are typical for the calculations on the basis of the pairwise additive approximation. The approach takes into account local peculiarities of protein spatial structure and physical-chemical characteristics of amino acid residues and molecular groups.
Berezovsky
I N
IN
Department of Structural Biology, The Weizmann Institute of Science, Rehovot, Israel. Igor.Berezovsky@weizmann.ac.il
Esipova
N G
NG
Tumanyan
V G
VG
Namiot
V A
VA
D004574:Electromagnetic Fields; D008962:Models, Theoretical; D011485:Protein Binding; D011487:Protein Conformation; D011506:Proteins / Q000378:metabolism*
D011506:Proteins