Geometrical constraints limiting the poly(ADP-ribose) conformation investigated by molecular dynamics simulation.

摘要: Poly(ADP-ribosylation) is a post-transductional modification that regulates protein's function. Most of the proteins subjected to this control mechanism belong machineries involved in DNA damage repair, or interacting proteins. Poly(ADP-ribose) polymers are long chains even 100 monomer length can be branched at several positions but, not withstanding its importance, nothing known concerning structure. To understand, which geometrical parameters confer polymer structural constraints determine interaction with target proteins, we have performed molecular dynamics three different length, made by 5, 25, and 30 units, last one being branched. Analysis simulations allowed us identify main intra- inter-monomer dihedral angles govern structure however, does reach unique definite conformation