[Integral equations of the theory of liquid in the study of hydration of macromolecules].
An efficient numerical algorithm for solving integral equations of the theory of liquid in the RISM approximation for infinitely diluted solution of macromolecules with a large number of atoms is proposed. The algorithm is based on applying the non-stationary interactive methods for solving systems of linear algebraic equations. Using this technique we have calculated the solvent-solute atom-atom correlation functions for short fragment of DNA duplex of varying length in aqueous solution.
Tikhonov
D A
DA
Polozov
R V
RV
Gorelov
A V
AV
Timoshenko
E G
EG
Kuznetsov
Iu A
IuA
Panchenko
L A
LA
Dawson
K A
KA
D001704:Biopolymers / Q000737:chemistry*; D004247:DNA / Q000737:chemistry; D046911:Macromolecular Substances; D008433:Mathematics; D008962:Models, Theoretical; D012996:Solutions; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
D001704:Biopolymers; D046911:Macromolecular Substances; D012996:Solutions; D014867:Water; D004247:DNA