Effects of oxygenated sterol on phospholipid bilayer properties: a molecular dynamics simulation
The properties of dipalmitoylphosphatidylcholine (DPPC):6-ketocholestanol bilayer at 50 mol% sterol were studied using the molecular dynamics simulation technique. Our simulations were performed at constant pressure and temperature on a nanosecond time scale. Data from this simulation were compared...
Gespeichert in:
| Veröffentlicht in: | Chemistry and physics of lipids 2001-07, Vol.112 (1), p.31-39 |
|---|---|
| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 39 |
|---|---|
| container_issue | 1 |
| container_start_page | 31 |
| container_title | Chemistry and physics of lipids |
| container_volume | 112 |
| creator | Smondyrev, Alexander M Berkowitz, Max L |
| description | The properties of dipalmitoylphosphatidylcholine (DPPC):6-ketocholestanol bilayer at 50 mol% sterol were studied using the molecular dynamics simulation technique. Our simulations were performed at constant pressure and temperature on a nanosecond time scale. Data from this simulation were compared to the results of our previous simulations on DPPC and DPPC-cholesterol bilayers. We conclude that the differences in the properties of membranes with cholesterol and ketocholestanol are due to the difference in 6-ketocholestanol and cholesterol location in the bilayer. The presence of the keto group in ketocholestanol moves the sterol towards the polar region closer to interface with water. We predict that similar mechanisms would govern the properties of membranes with other oxygenated sterols, such as for example 7-ketocholesterol. Results of our simulations are in a good agreement with the data available from the experiment. |
| doi_str_mv | 10.1016/S0009-3084(01)00160-8 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_71115266</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><els_id>S0009308401001608</els_id><sourcerecordid>71115266</sourcerecordid><originalsourceid>FETCH-LOGICAL-c427t-c026b646a13068f90e98e818d83042e40f0d0a98fa9a1d15ec3808db8471f8ef3</originalsourceid><addsrcrecordid>eNqFkEtP3DAQgK2qFSyUn9DKp6ocUmbydHpBaMVLQuqBcjZeewyukjjYSdX993gfokcO1sijb14fY18QfiBgfXYPAG1WgCi_A55CSkEmPrAFiqbI8rbEj2zxhhyyoxj_pC9UFR6wQ8QKRdXAgj1eWkt6itxb7v-tn2hQExkeJwq-437g47OP6XVudIavXKfWFPgY_EhhchR_csV735GeOxW4WQ-qdzry6PqUmJwfPrNPVnWRTvbxmD1cXf5e3mR3v65vlxd3mS7zZso05PWqLmuFBdTCtkCtIIHCiALKnEqwYEC1wqpWocGKdCFAmJUoG7SCbHHMvu36pt1eZoqT7F3U1HVqID9H2WA6Oq_rBFY7UAcfYyArx-B6FdYSQW7Uyq1aufEmAeVWrRSp7ut-wLzqyfyv2rtMwPkOoHTmX0dBRu1o0GRcSIql8e6dEa826Ym1</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>71115266</pqid></control><display><type>article</type><title>Effects of oxygenated sterol on phospholipid bilayer properties: a molecular dynamics simulation</title><source>MEDLINE</source><source>Elsevier ScienceDirect Journals</source><creator>Smondyrev, Alexander M ; Berkowitz, Max L</creator><creatorcontrib>Smondyrev, Alexander M ; Berkowitz, Max L</creatorcontrib><description>The properties of dipalmitoylphosphatidylcholine (DPPC):6-ketocholestanol bilayer at 50 mol% sterol were studied using the molecular dynamics simulation technique. Our simulations were performed at constant pressure and temperature on a nanosecond time scale. Data from this simulation were compared to the results of our previous simulations on DPPC and DPPC-cholesterol bilayers. We conclude that the differences in the properties of membranes with cholesterol and ketocholestanol are due to the difference in 6-ketocholestanol and cholesterol location in the bilayer. The presence of the keto group in ketocholestanol moves the sterol towards the polar region closer to interface with water. We predict that similar mechanisms would govern the properties of membranes with other oxygenated sterols, such as for example 7-ketocholesterol. Results of our simulations are in a good agreement with the data available from the experiment.</description><identifier>ISSN: 0009-3084</identifier><identifier>EISSN: 1873-2941</identifier><identifier>DOI: 10.1016/S0009-3084(01)00160-8</identifier><identifier>PMID: 11518570</identifier><language>eng</language><publisher>Ireland: Elsevier Ireland Ltd</publisher><subject>1,2-Dipalmitoylphosphatidylcholine - chemistry ; Cholesterol ; Cholesterol - chemistry ; Deuterium ; Ketocholestanol ; Ketocholesterols - chemistry ; Kinetics ; Lipid Bilayers - chemistry ; Models, Biological ; Models, Molecular ; Molecular Conformation ; Molecular dynamics ; Molecular Structure ; Oxygenated sterols ; Phospholipid membranes ; Static Electricity ; X-ray diffraction</subject><ispartof>Chemistry and physics of lipids, 2001-07, Vol.112 (1), p.31-39</ispartof><rights>2001 Elsevier Science Ireland Ltd</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c427t-c026b646a13068f90e98e818d83042e40f0d0a98fa9a1d15ec3808db8471f8ef3</citedby><cites>FETCH-LOGICAL-c427t-c026b646a13068f90e98e818d83042e40f0d0a98fa9a1d15ec3808db8471f8ef3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/S0009-3084(01)00160-8$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,777,781,3537,27905,27906,45976</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/11518570$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Smondyrev, Alexander M</creatorcontrib><creatorcontrib>Berkowitz, Max L</creatorcontrib><title>Effects of oxygenated sterol on phospholipid bilayer properties: a molecular dynamics simulation</title><title>Chemistry and physics of lipids</title><addtitle>Chem Phys Lipids</addtitle><description>The properties of dipalmitoylphosphatidylcholine (DPPC):6-ketocholestanol bilayer at 50 mol% sterol were studied using the molecular dynamics simulation technique. Our simulations were performed at constant pressure and temperature on a nanosecond time scale. Data from this simulation were compared to the results of our previous simulations on DPPC and DPPC-cholesterol bilayers. We conclude that the differences in the properties of membranes with cholesterol and ketocholestanol are due to the difference in 6-ketocholestanol and cholesterol location in the bilayer. The presence of the keto group in ketocholestanol moves the sterol towards the polar region closer to interface with water. We predict that similar mechanisms would govern the properties of membranes with other oxygenated sterols, such as for example 7-ketocholesterol. Results of our simulations are in a good agreement with the data available from the experiment.</description><subject>1,2-Dipalmitoylphosphatidylcholine - chemistry</subject><subject>Cholesterol</subject><subject>Cholesterol - chemistry</subject><subject>Deuterium</subject><subject>Ketocholestanol</subject><subject>Ketocholesterols - chemistry</subject><subject>Kinetics</subject><subject>Lipid Bilayers - chemistry</subject><subject>Models, Biological</subject><subject>Models, Molecular</subject><subject>Molecular Conformation</subject><subject>Molecular dynamics</subject><subject>Molecular Structure</subject><subject>Oxygenated sterols</subject><subject>Phospholipid membranes</subject><subject>Static Electricity</subject><subject>X-ray diffraction</subject><issn>0009-3084</issn><issn>1873-2941</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2001</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNqFkEtP3DAQgK2qFSyUn9DKp6ocUmbydHpBaMVLQuqBcjZeewyukjjYSdX993gfokcO1sijb14fY18QfiBgfXYPAG1WgCi_A55CSkEmPrAFiqbI8rbEj2zxhhyyoxj_pC9UFR6wQ8QKRdXAgj1eWkt6itxb7v-tn2hQExkeJwq-437g47OP6XVudIavXKfWFPgY_EhhchR_csV735GeOxW4WQ-qdzry6PqUmJwfPrNPVnWRTvbxmD1cXf5e3mR3v65vlxd3mS7zZso05PWqLmuFBdTCtkCtIIHCiALKnEqwYEC1wqpWocGKdCFAmJUoG7SCbHHMvu36pt1eZoqT7F3U1HVqID9H2WA6Oq_rBFY7UAcfYyArx-B6FdYSQW7Uyq1aufEmAeVWrRSp7ut-wLzqyfyv2rtMwPkOoHTmX0dBRu1o0GRcSIql8e6dEa826Ym1</recordid><startdate>20010701</startdate><enddate>20010701</enddate><creator>Smondyrev, Alexander M</creator><creator>Berkowitz, Max L</creator><general>Elsevier Ireland Ltd</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20010701</creationdate><title>Effects of oxygenated sterol on phospholipid bilayer properties: a molecular dynamics simulation</title><author>Smondyrev, Alexander M ; Berkowitz, Max L</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c427t-c026b646a13068f90e98e818d83042e40f0d0a98fa9a1d15ec3808db8471f8ef3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2001</creationdate><topic>1,2-Dipalmitoylphosphatidylcholine - chemistry</topic><topic>Cholesterol</topic><topic>Cholesterol - chemistry</topic><topic>Deuterium</topic><topic>Ketocholestanol</topic><topic>Ketocholesterols - chemistry</topic><topic>Kinetics</topic><topic>Lipid Bilayers - chemistry</topic><topic>Models, Biological</topic><topic>Models, Molecular</topic><topic>Molecular Conformation</topic><topic>Molecular dynamics</topic><topic>Molecular Structure</topic><topic>Oxygenated sterols</topic><topic>Phospholipid membranes</topic><topic>Static Electricity</topic><topic>X-ray diffraction</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Smondyrev, Alexander M</creatorcontrib><creatorcontrib>Berkowitz, Max L</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Chemistry and physics of lipids</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Smondyrev, Alexander M</au><au>Berkowitz, Max L</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Effects of oxygenated sterol on phospholipid bilayer properties: a molecular dynamics simulation</atitle><jtitle>Chemistry and physics of lipids</jtitle><addtitle>Chem Phys Lipids</addtitle><date>2001-07-01</date><risdate>2001</risdate><volume>112</volume><issue>1</issue><spage>31</spage><epage>39</epage><pages>31-39</pages><issn>0009-3084</issn><eissn>1873-2941</eissn><abstract>The properties of dipalmitoylphosphatidylcholine (DPPC):6-ketocholestanol bilayer at 50 mol% sterol were studied using the molecular dynamics simulation technique. Our simulations were performed at constant pressure and temperature on a nanosecond time scale. Data from this simulation were compared to the results of our previous simulations on DPPC and DPPC-cholesterol bilayers. We conclude that the differences in the properties of membranes with cholesterol and ketocholestanol are due to the difference in 6-ketocholestanol and cholesterol location in the bilayer. The presence of the keto group in ketocholestanol moves the sterol towards the polar region closer to interface with water. We predict that similar mechanisms would govern the properties of membranes with other oxygenated sterols, such as for example 7-ketocholesterol. Results of our simulations are in a good agreement with the data available from the experiment.</abstract><cop>Ireland</cop><pub>Elsevier Ireland Ltd</pub><pmid>11518570</pmid><doi>10.1016/S0009-3084(01)00160-8</doi><tpages>9</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0009-3084 |
| ispartof | Chemistry and physics of lipids, 2001-07, Vol.112 (1), p.31-39 |
| issn | 0009-3084 1873-2941 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_71115266 |
| source | MEDLINE; Elsevier ScienceDirect Journals |
| subjects | 1,2-Dipalmitoylphosphatidylcholine - chemistry Cholesterol Cholesterol - chemistry Deuterium Ketocholestanol Ketocholesterols - chemistry Kinetics Lipid Bilayers - chemistry Models, Biological Models, Molecular Molecular Conformation Molecular dynamics Molecular Structure Oxygenated sterols Phospholipid membranes Static Electricity X-ray diffraction |
| title | Effects of oxygenated sterol on phospholipid bilayer properties: a molecular dynamics simulation |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-20T03%3A55%3A11IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Effects%20of%20oxygenated%20sterol%20on%20phospholipid%20bilayer%20properties:%20a%20molecular%20dynamics%20simulation&rft.jtitle=Chemistry%20and%20physics%20of%20lipids&rft.au=Smondyrev,%20Alexander%20M&rft.date=2001-07-01&rft.volume=112&rft.issue=1&rft.spage=31&rft.epage=39&rft.pages=31-39&rft.issn=0009-3084&rft.eissn=1873-2941&rft_id=info:doi/10.1016/S0009-3084(01)00160-8&rft_dat=%3Cproquest_cross%3E71115266%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=71115266&rft_id=info:pmid/11518570&rft_els_id=S0009308401001608&rfr_iscdi=true |