Constant pressure and temperature molecular-dynamics simulation of the hydrated diphytanolphosphatidylcholine lipid bilayer
Diphytanolphosphatidylcholine (DPhPC) is a lipid widely used in the study of membrane channel activity. Herein we report the results of a constant temperature (T=25 °C) and constant pressure (p=1 atm) molecular-dynamics (MD) simulation of a hydrated liquid crystal phase DPhPC bilayer. The simulated...
Gespeichert in:
| Veröffentlicht in: | The Journal of chemical physics 1998-08, Vol.109 (7), p.2826-2832 |
|---|---|
| Hauptverfasser: | , , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 2832 |
|---|---|
| container_issue | 7 |
| container_start_page | 2826 |
| container_title | The Journal of chemical physics |
| container_volume | 109 |
| creator | Husslein, Thomas Newns, Dennis M. Pattnaik, Pratap C. Zhong, Qingfeng Moore, Preston B. Klein, Michael L. |
| description | Diphytanolphosphatidylcholine (DPhPC) is a lipid widely used in the study of membrane channel activity. Herein we report the results of a constant temperature (T=25 °C) and constant pressure (p=1 atm) molecular-dynamics (MD) simulation of a hydrated liquid crystal phase DPhPC bilayer. The simulated system consisted of a periodically replicated cell containing 64 lipid and 1792 water molecules. The system was monitored during a trajectory spanning more than one nanosecond. The resulting unconstrained area density per lipid agreed quantitatively with experimental data. The calculated bilayer profile and acyl chain order parameters also compared favorably with x-ray scattering and nuclear magnetic resonance (NMR) data. |
| doi_str_mv | 10.1063/1.476835 |
| format | Article |
| fullrecord | <record><control><sourceid>crossref</sourceid><recordid>TN_cdi_crossref_primary_10_1063_1_476835</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>10_1063_1_476835</sourcerecordid><originalsourceid>FETCH-LOGICAL-c325t-8abb7dfd29e0a04c245e90e7565340c296392076a31df87a140b20bdfb8f00bf3</originalsourceid><addsrcrecordid>eNotkM1KxDAYRYMoOI6Cj5Clm45fkjZtljKoIwy40XXJL42kTUkyi-LL22FcXe7lcBYXoUcCOwKcPZNd3fKONVdoQ6ATVcsFXKMNACWV4MBv0V3OPwBAWlpv0O8-TrnIqeA52ZxPyWI5GVzsONsky7mPMVh9CjJVZpnk6HXG2Y_rUHyccHS4DBYPi1lxa7Dx87CswhjmIeZ5WCmzBD3E4CeLg5-9wcoHudh0j26cDNk-_OcWfb-9fu0P1fHz_WP_cqw0o02pOqlUa5yhwoKEWtO6sQJs2_CG1aCp4ExQaLlkxLiulaQGRUEZpzoHoBzboqeLV6eYc7Kun5MfZVp6Av35tJ70l9PYH3viYtc</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Constant pressure and temperature molecular-dynamics simulation of the hydrated diphytanolphosphatidylcholine lipid bilayer</title><source>AIP Digital Archive</source><creator>Husslein, Thomas ; Newns, Dennis M. ; Pattnaik, Pratap C. ; Zhong, Qingfeng ; Moore, Preston B. ; Klein, Michael L.</creator><creatorcontrib>Husslein, Thomas ; Newns, Dennis M. ; Pattnaik, Pratap C. ; Zhong, Qingfeng ; Moore, Preston B. ; Klein, Michael L.</creatorcontrib><description>Diphytanolphosphatidylcholine (DPhPC) is a lipid widely used in the study of membrane channel activity. Herein we report the results of a constant temperature (T=25 °C) and constant pressure (p=1 atm) molecular-dynamics (MD) simulation of a hydrated liquid crystal phase DPhPC bilayer. The simulated system consisted of a periodically replicated cell containing 64 lipid and 1792 water molecules. The system was monitored during a trajectory spanning more than one nanosecond. The resulting unconstrained area density per lipid agreed quantitatively with experimental data. The calculated bilayer profile and acyl chain order parameters also compared favorably with x-ray scattering and nuclear magnetic resonance (NMR) data.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.476835</identifier><language>eng</language><ispartof>The Journal of chemical physics, 1998-08, Vol.109 (7), p.2826-2832</ispartof><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c325t-8abb7dfd29e0a04c245e90e7565340c296392076a31df87a140b20bdfb8f00bf3</citedby><cites>FETCH-LOGICAL-c325t-8abb7dfd29e0a04c245e90e7565340c296392076a31df87a140b20bdfb8f00bf3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27901,27902</link.rule.ids></links><search><creatorcontrib>Husslein, Thomas</creatorcontrib><creatorcontrib>Newns, Dennis M.</creatorcontrib><creatorcontrib>Pattnaik, Pratap C.</creatorcontrib><creatorcontrib>Zhong, Qingfeng</creatorcontrib><creatorcontrib>Moore, Preston B.</creatorcontrib><creatorcontrib>Klein, Michael L.</creatorcontrib><title>Constant pressure and temperature molecular-dynamics simulation of the hydrated diphytanolphosphatidylcholine lipid bilayer</title><title>The Journal of chemical physics</title><description>Diphytanolphosphatidylcholine (DPhPC) is a lipid widely used in the study of membrane channel activity. Herein we report the results of a constant temperature (T=25 °C) and constant pressure (p=1 atm) molecular-dynamics (MD) simulation of a hydrated liquid crystal phase DPhPC bilayer. The simulated system consisted of a periodically replicated cell containing 64 lipid and 1792 water molecules. The system was monitored during a trajectory spanning more than one nanosecond. The resulting unconstrained area density per lipid agreed quantitatively with experimental data. The calculated bilayer profile and acyl chain order parameters also compared favorably with x-ray scattering and nuclear magnetic resonance (NMR) data.</description><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1998</creationdate><recordtype>article</recordtype><recordid>eNotkM1KxDAYRYMoOI6Cj5Clm45fkjZtljKoIwy40XXJL42kTUkyi-LL22FcXe7lcBYXoUcCOwKcPZNd3fKONVdoQ6ATVcsFXKMNACWV4MBv0V3OPwBAWlpv0O8-TrnIqeA52ZxPyWI5GVzsONsky7mPMVh9CjJVZpnk6HXG2Y_rUHyccHS4DBYPi1lxa7Dx87CswhjmIeZ5WCmzBD3E4CeLg5-9wcoHudh0j26cDNk-_OcWfb-9fu0P1fHz_WP_cqw0o02pOqlUa5yhwoKEWtO6sQJs2_CG1aCp4ExQaLlkxLiulaQGRUEZpzoHoBzboqeLV6eYc7Kun5MfZVp6Av35tJ70l9PYH3viYtc</recordid><startdate>19980815</startdate><enddate>19980815</enddate><creator>Husslein, Thomas</creator><creator>Newns, Dennis M.</creator><creator>Pattnaik, Pratap C.</creator><creator>Zhong, Qingfeng</creator><creator>Moore, Preston B.</creator><creator>Klein, Michael L.</creator><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>19980815</creationdate><title>Constant pressure and temperature molecular-dynamics simulation of the hydrated diphytanolphosphatidylcholine lipid bilayer</title><author>Husslein, Thomas ; Newns, Dennis M. ; Pattnaik, Pratap C. ; Zhong, Qingfeng ; Moore, Preston B. ; Klein, Michael L.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c325t-8abb7dfd29e0a04c245e90e7565340c296392076a31df87a140b20bdfb8f00bf3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1998</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Husslein, Thomas</creatorcontrib><creatorcontrib>Newns, Dennis M.</creatorcontrib><creatorcontrib>Pattnaik, Pratap C.</creatorcontrib><creatorcontrib>Zhong, Qingfeng</creatorcontrib><creatorcontrib>Moore, Preston B.</creatorcontrib><creatorcontrib>Klein, Michael L.</creatorcontrib><collection>CrossRef</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Husslein, Thomas</au><au>Newns, Dennis M.</au><au>Pattnaik, Pratap C.</au><au>Zhong, Qingfeng</au><au>Moore, Preston B.</au><au>Klein, Michael L.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Constant pressure and temperature molecular-dynamics simulation of the hydrated diphytanolphosphatidylcholine lipid bilayer</atitle><jtitle>The Journal of chemical physics</jtitle><date>1998-08-15</date><risdate>1998</risdate><volume>109</volume><issue>7</issue><spage>2826</spage><epage>2832</epage><pages>2826-2832</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><abstract>Diphytanolphosphatidylcholine (DPhPC) is a lipid widely used in the study of membrane channel activity. Herein we report the results of a constant temperature (T=25 °C) and constant pressure (p=1 atm) molecular-dynamics (MD) simulation of a hydrated liquid crystal phase DPhPC bilayer. The simulated system consisted of a periodically replicated cell containing 64 lipid and 1792 water molecules. The system was monitored during a trajectory spanning more than one nanosecond. The resulting unconstrained area density per lipid agreed quantitatively with experimental data. The calculated bilayer profile and acyl chain order parameters also compared favorably with x-ray scattering and nuclear magnetic resonance (NMR) data.</abstract><doi>10.1063/1.476835</doi><tpages>7</tpages><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0021-9606 |
| ispartof | The Journal of chemical physics, 1998-08, Vol.109 (7), p.2826-2832 |
| issn | 0021-9606 1089-7690 |
| language | eng |
| recordid | cdi_crossref_primary_10_1063_1_476835 |
| source | AIP Digital Archive |
| title | Constant pressure and temperature molecular-dynamics simulation of the hydrated diphytanolphosphatidylcholine lipid bilayer |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-30T21%3A35%3A36IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-crossref&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Constant%20pressure%20and%20temperature%20molecular-dynamics%20simulation%20of%20the%20hydrated%20diphytanolphosphatidylcholine%20lipid%20bilayer&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Husslein,%20Thomas&rft.date=1998-08-15&rft.volume=109&rft.issue=7&rft.spage=2826&rft.epage=2832&rft.pages=2826-2832&rft.issn=0021-9606&rft.eissn=1089-7690&rft_id=info:doi/10.1063/1.476835&rft_dat=%3Ccrossref%3E10_1063_1_476835%3C/crossref%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true |