| Modeling large macromolecular structures using promolecular densities. | |
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MedLine Citation:
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PMID: 12132885 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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A procedure to easily construct fitted density functions is presented. This methodology, based on the promolecule approach, is able to handle large macromolecular systems, such as proteins. The usual procedure dealing with fitted densities has been improved by adding some restrictions, which allow faster calculations. As a main application example, molecular isodensity contours (MIDCOs) are constructed for two proteins, one of them composed of more than 50 000 atoms. MIDCOs, as a visual representation of the molecular density function, and thus an important descriptor of the molecular charge distribution, constitute a powerful tool in the understanding of molecular systems. MIDCOs are presented for both proteins, allowing exploration of their surfaces, as well as analysis of their shapes. Also, as a quantum mechanical calculation example, molecular quantum self-similarity measures are calculated for several proteins. |
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Authors:
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Xavier Gironés; Lluís Amat; Ramon Carbó-Dorca |
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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 chemical information and computer sciences Volume: 42 ISSN: 0095-2338 ISO Abbreviation: J Chem Inf Comput Sci Publication Date: 2002 Jul-Aug |
Date Detail:
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Created Date: 2002-07-22 Completed Date: 2002-09-03 Revised Date: 2008-11-21 |
Medline Journal Info:
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Nlm Unique ID: 7505012 Medline TA: J Chem Inf Comput Sci Country: United States |
Other Details:
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Languages: eng Pagination: 847-52 Citation Subset: IM |
Affiliation:
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Institute of Computational Chemistry, University of Girona, Campus Montilivi, 17071, Girona, Catalonia, Spain. |
Export Citation:
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| MeSH Terms | |
Descriptor/Qualifier:
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Computer Simulation* Macromolecular Substances Models, Molecular* Proteins / chemistry Quantum Theory Static Electricity |
| Chemical | |
Reg. No./Substance:
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0/Macromolecular Substances; 0/Proteins |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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