A standard local coordinate system for multipole refinements of the estrogen core structure
A comparative charge density study on a series of estrogen derivatives has been initiated. The study utilizes the Hansen–Coppens atom‐centred multipole model to describe the valence electron density distribution. Direct comparison of the population parameters for each estrogen after the respective m...
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| Veröffentlicht in: | Journal of applied crystallography 2003-12, Vol.36 (6), p.1464-1466 |
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| container_end_page | 1466 |
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| container_issue | 6 |
| container_start_page | 1464 |
| container_title | Journal of applied crystallography |
| container_volume | 36 |
| creator | Kirschbaum, Kristin Poomani, Kumaradhas Parrish, Damon A. Pinkerton, A. Alan Zhurova, Elizabeth |
| description | A comparative charge density study on a series of estrogen derivatives has been initiated. The study utilizes the Hansen–Coppens atom‐centred multipole model to describe the valence electron density distribution. Direct comparison of the population parameters for each estrogen after the respective multipole refinements requires standardization of the atom‐centred local coordinate systems. Such a standard coordinate system for the common estrogen core is reported, taking advantage of the shape of those multipoles which have the spatial characteristics of sp2 and sp3 hybrid orbitals. Additionally, populating these principal multipoles at the beginning stage of the refinements improves the stability of these large highly correlated calculations. |
| doi_str_mv | 10.1107/S0021889803017825 |
| format | Article |
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Alan ; Zhurova, Elizabeth</creator><creatorcontrib>Kirschbaum, Kristin ; Poomani, Kumaradhas ; Parrish, Damon A. ; Pinkerton, A. Alan ; Zhurova, Elizabeth</creatorcontrib><description>A comparative charge density study on a series of estrogen derivatives has been initiated. The study utilizes the Hansen–Coppens atom‐centred multipole model to describe the valence electron density distribution. Direct comparison of the population parameters for each estrogen after the respective multipole refinements requires standardization of the atom‐centred local coordinate systems. Such a standard coordinate system for the common estrogen core is reported, taking advantage of the shape of those multipoles which have the spatial characteristics of sp2 and sp3 hybrid orbitals. Additionally, populating these principal multipoles at the beginning stage of the refinements improves the stability of these large highly correlated calculations.</description><identifier>ISSN: 1600-5767</identifier><identifier>ISSN: 0021-8898</identifier><identifier>EISSN: 1600-5767</identifier><identifier>DOI: 10.1107/S0021889803017825</identifier><identifier>CODEN: JACGAR</identifier><language>eng</language><publisher>5 Abbey Square, Chester, Cheshire CH1 2HU, England: Munksgaard International Publishers</publisher><subject>Biological and medical sciences ; charge density ; coordinate system ; estrogen ; Fundamental and applied biological sciences. 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Alan</creatorcontrib><creatorcontrib>Zhurova, Elizabeth</creatorcontrib><title>A standard local coordinate system for multipole refinements of the estrogen core structure</title><title>Journal of applied crystallography</title><addtitle>J. Appl. Cryst</addtitle><description>A comparative charge density study on a series of estrogen derivatives has been initiated. The study utilizes the Hansen–Coppens atom‐centred multipole model to describe the valence electron density distribution. Direct comparison of the population parameters for each estrogen after the respective multipole refinements requires standardization of the atom‐centred local coordinate systems. Such a standard coordinate system for the common estrogen core is reported, taking advantage of the shape of those multipoles which have the spatial characteristics of sp2 and sp3 hybrid orbitals. Additionally, populating these principal multipoles at the beginning stage of the refinements improves the stability of these large highly correlated calculations.</description><subject>Biological and medical sciences</subject><subject>charge density</subject><subject>coordinate system</subject><subject>estrogen</subject><subject>Fundamental and applied biological sciences. Psychology</subject><subject>General aspects</subject><subject>Molecular biophysics</subject><subject>Theory and modeling; computer simulation</subject><issn>1600-5767</issn><issn>0021-8898</issn><issn>1600-5767</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2003</creationdate><recordtype>article</recordtype><recordid>eNqFkD9PwzAQxSMEEqXwAdi8MAbOdmwnYxWggKoi_g8MlpPYEEjiynYF_fYYFQESA7fc6en9TncvSfYxHGIM4ugGgOA8L3KggEVO2EYywhwgZYKLzV_zdrLj_QsA5oKQUfI4QT6ooVGuQZ2tVYdqa13TDipo5Fc-6B4Z61C_7EK7sJ1GTpt20L0egkfWoPCskfbB2Sc9RNZFKrhlHZZO7yZbRnVe7331cXJ3enJbnqWzy-l5OZmldUY4pI1gFc2IwkLTLKNVwRoCplBRVornsYhoGC84cM6Kqm5yU2HDOKiCUNFgOk7wem_trPfxPrlwba_cSmKQn-nIP-lE5mDNLJSPXxunhrr1PyCjRDBcRF--9r21nV79v1helNfHl1GFiKZrtI0pvn-jyr1KLqhg8mE-lXA1L0WJ72VGPwB2Q4Pe</recordid><startdate>200312</startdate><enddate>200312</enddate><creator>Kirschbaum, Kristin</creator><creator>Poomani, Kumaradhas</creator><creator>Parrish, Damon A.</creator><creator>Pinkerton, A. 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Psychology</topic><topic>General aspects</topic><topic>Molecular biophysics</topic><topic>Theory and modeling; computer simulation</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Kirschbaum, Kristin</creatorcontrib><creatorcontrib>Poomani, Kumaradhas</creatorcontrib><creatorcontrib>Parrish, Damon A.</creatorcontrib><creatorcontrib>Pinkerton, A. Alan</creatorcontrib><creatorcontrib>Zhurova, Elizabeth</creatorcontrib><collection>Istex</collection><collection>Pascal-Francis</collection><collection>CrossRef</collection><jtitle>Journal of applied crystallography</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Kirschbaum, Kristin</au><au>Poomani, Kumaradhas</au><au>Parrish, Damon A.</au><au>Pinkerton, A. 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| language | eng |
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| source | Wiley Online Library Journals Frontfile Complete |
| subjects | Biological and medical sciences charge density coordinate system estrogen Fundamental and applied biological sciences. Psychology General aspects Molecular biophysics Theory and modeling computer simulation |
| title | A standard local coordinate system for multipole refinements of the estrogen core structure |
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