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...

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Veröffentlicht in:Biofizika Jg. 42; H. 5; S. 1054
Hauptverfasser: Tikhonov, D A, Polozov, R V, Gorelov, A V, Timoshenko, E G, Kuznetsov, Iu A, Panchenko, L A, Dawson, K A
Format: Journal Article
Sprache:Russisch
Veröffentlicht: Russia (Federation) 01.09.1997
Schlagworte:
Biopolymers - chemistry
DNA - chemistry
Macromolecular Substances
Mathematics
Models, Theoretical
Solutions
Thermodynamics
Water - chemistry
ISSN:0006-3029
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Zusammenfassung: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.
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ISSN:0006-3029