| Monte Carlo simulations of nucleotide crystal hydrates and their counter-ions. | |
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MedLine Citation:
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PMID: 2832659 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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A knowledge of structural and energetic aspects of water- and ion-nucleic acid interactions is essential for the understanding of the role of solvent and counterions in stabilising the various helical forms of nucleic acids. In this study, Monte Carlo computer simulation techniques have been used to predict structural properties of solvent networks in small nucleic acid crystal hydrates containing the ions sodium, ammonium and calcium. Appropriate parameters to describe the interaction potentials of the ions are added to those previously developed for water and nucleic acid atoms. A comparison is made between the predicted and experimental results and it is concluded that the potential functions used lead to simulated solvent structure in reasonable agreement with experimental data, at least in the cases of sodium and calcium. It is now feasible to use these functions in studies of hydration of larger helical fragments of nucleic acids of more direct biological interest. |
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Authors:
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R J Elliott; J M Goodfellow |
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Publication Detail:
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Type: Journal Article; Research Support, Non-U.S. Gov't |
Journal Detail:
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Title: Journal of theoretical biology Volume: 127 ISSN: 0022-5193 ISO Abbreviation: J. Theor. Biol. Publication Date: 1987 Aug |
Date Detail:
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Created Date: 1988-04-28 Completed Date: 1988-04-28 Revised Date: 2006-11-15 |
Medline Journal Info:
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Nlm Unique ID: 0376342 Medline TA: J Theor Biol Country: ENGLAND |
Other Details:
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Languages: eng Pagination: 403-12 Citation Subset: IM |
Affiliation:
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Department of Crystallography, Birkbeck College, London, U.K. |
Export Citation:
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| MeSH Terms | |
Descriptor/Qualifier:
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5'-Guanylic Acid
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analogs & derivatives Calcium Computer Simulation* Crystallization Cytidine / analogs & derivatives DNA* Dinucleoside Phosphates* Models, Chemical* Monte Carlo Method* Nucleic Acid Conformation* Operations Research* Quaternary Ammonium Compounds Sodium Water |
| Chemical | |
Reg. No./Substance:
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0/Dinucleoside Phosphates; 0/Quaternary Ammonium Compounds; 4785-04-0/guanylyl-(3',5')-cytidine; 65-46-3/Cytidine; 7440-23-5/Sodium; 7440-70-2/Calcium; 7732-18-5/Water; 85-32-5/5'-Guanylic Acid; 9007-49-2/DNA |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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