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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Vydané v:Biofizika Ročník 42; číslo 5; s. 1054
Hlavní autori: Tikhonov, D A, Polozov, R V, Gorelov, A V, Timoshenko, E G, Kuznetsov, Iu A, Panchenko, L A, Dawson, K A
Médium: Journal Article
Jazyk:Russian
Vydavateľské údaje: Russia (Federation) 01.09.1997
Predmet:
Biopolymers - chemistry
DNA - chemistry
Macromolecular Substances
Mathematics
Models, Theoretical
Solutions
Thermodynamics
Water - chemistry
ISSN:0006-3029
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Abstract 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.
AbstractList 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.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.
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.
Author Timoshenko, E G
Gorelov, A V
Panchenko, L A
Tikhonov, D A
Kuznetsov, Iu A
Polozov, R V
Dawson, K A
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BackLink https://www.ncbi.nlm.nih.gov/pubmed/9410033$$D View this record in MEDLINE/PubMed
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SubjectTerms Biopolymers - chemistry
DNA - chemistry
Macromolecular Substances
Mathematics
Models, Theoretical
Solutions
Thermodynamics
Water - chemistry
Title Integral equations of the theory of liquid in the study of hydration of macromolecules
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