Molecular dynamics simulation of despentapeptide insulin in a crystalline environment
Despentapeptide insulin (DPI), an analogue of insulin, is the only analogue of insulin existing as a monomer in crystalline form so far discovered. A 31 picosecond molecular dynamics simulation of DPI was carried out in the unit cell that includes four DPI molecules, 398 water molecules, four Cd 2+,...
Gespeichert in:
| Veröffentlicht in: | Journal of molecular biology 1988-04, Vol.200 (3), p.571-577 |
|---|---|
| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 577 |
|---|---|
| container_issue | 3 |
| container_start_page | 571 |
| container_title | Journal of molecular biology |
| container_volume | 200 |
| creator | Yun-yu, Shi Ru-huai, Yun van Gunsteren, W.F. |
| description | Despentapeptide insulin (DPI), an analogue of insulin, is the only analogue of insulin existing as a monomer in crystalline form so far discovered. A 31 picosecond molecular dynamics simulation of DPI was carried out in the unit cell that includes four DPI molecules, 398 water molecules, four Cd
2+, eight Na
+ and four Cl
−. The molecular dynamics results were compared with the available X-ray structure in terms of atomic positions, backbone dihedral angles, hydrogen bonds and positional fluctuations. Good agreement was found between the molecular dynamics results and the X-ray data. The largest root-mean-square fluctuations were observed at the N-terminal part of the
B chain. This fits with the experimental observation. |
| doi_str_mv | 10.1016/0022-2836(88)90543-8 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_78351726</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><els_id>0022283688905438</els_id><sourcerecordid>15098650</sourcerecordid><originalsourceid>FETCH-LOGICAL-c417t-ffa3744f96deed78e648bf127d7b566216c3111669971728b0f0ce0d2f626d2f3</originalsourceid><addsrcrecordid>eNqFkE1rGzEQhkVJSRy3_6CBPYSQHLbV10raSyCYtim49FKfhSyNQGFXu5F2Df73lWvjY3LRIM3zzogHoS8EfyWYiG8YU1pTxcS9Ug8tbjir1Qe0IFi1tRJMXaDFGblC1zm_YIwbxtUlumS05ZzSBdr8Hjqwc2dS5fbR9MHmKoe-PExhiNXgKwd5hDiZEcYpOKhCzHMXYqmVqWza58l05Q4VxF1IQ-wL_Al99KbL8PlUl2jz4_vf1XO9_vPz1-ppXVtO5FR7b5jk3LfCATipQHC19YRKJ7eNEJQIywghQrStJJKqLfbYAnbUCyrKyZbo7jh3TMPrDHnSfcgWus5EGOaspWJNCYp3QdLgVokGF5AfQZuGnBN4PabQm7TXBOuDdn1wqg9OtVL6v3atSuzmNH_e9uDOoZPn0r899U22pvPJRBvyGZOCcM4O2x-PGBRpuwBJZxsgWnAhgZ20G8Lb__gHEpSeuA</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>15098650</pqid></control><display><type>article</type><title>Molecular dynamics simulation of despentapeptide insulin in a crystalline environment</title><source>MEDLINE</source><source>Elsevier ScienceDirect Journals Complete</source><creator>Yun-yu, Shi ; Ru-huai, Yun ; van Gunsteren, W.F.</creator><creatorcontrib>Yun-yu, Shi ; Ru-huai, Yun ; van Gunsteren, W.F.</creatorcontrib><description>Despentapeptide insulin (DPI), an analogue of insulin, is the only analogue of insulin existing as a monomer in crystalline form so far discovered. A 31 picosecond molecular dynamics simulation of DPI was carried out in the unit cell that includes four DPI molecules, 398 water molecules, four Cd
2+, eight Na
+ and four Cl
−. The molecular dynamics results were compared with the available X-ray structure in terms of atomic positions, backbone dihedral angles, hydrogen bonds and positional fluctuations. Good agreement was found between the molecular dynamics results and the X-ray data. The largest root-mean-square fluctuations were observed at the N-terminal part of the
B chain. This fits with the experimental observation.</description><identifier>ISSN: 0022-2836</identifier><identifier>EISSN: 1089-8638</identifier><identifier>DOI: 10.1016/0022-2836(88)90543-8</identifier><identifier>PMID: 3294422</identifier><identifier>CODEN: JMOBAK</identifier><language>eng</language><publisher>Oxford: Elsevier Ltd</publisher><subject>Amino Acid Sequence ; Biological and medical sciences ; Computer Simulation ; Conformational dynamics in molecular biology ; Crystallization ; Fundamental and applied biological sciences. Psychology ; Hydrogen Bonding ; insulin ; Insulin - analogs & derivatives ; Models, Biological ; Models, Molecular ; Molecular biophysics ; Molecular Sequence Data</subject><ispartof>Journal of molecular biology, 1988-04, Vol.200 (3), p.571-577</ispartof><rights>1988</rights><rights>1988 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c417t-ffa3744f96deed78e648bf127d7b566216c3111669971728b0f0ce0d2f626d2f3</citedby><cites>FETCH-LOGICAL-c417t-ffa3744f96deed78e648bf127d7b566216c3111669971728b0f0ce0d2f626d2f3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/0022283688905438$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3537,27901,27902,65306</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=7614430$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/3294422$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Yun-yu, Shi</creatorcontrib><creatorcontrib>Ru-huai, Yun</creatorcontrib><creatorcontrib>van Gunsteren, W.F.</creatorcontrib><title>Molecular dynamics simulation of despentapeptide insulin in a crystalline environment</title><title>Journal of molecular biology</title><addtitle>J Mol Biol</addtitle><description>Despentapeptide insulin (DPI), an analogue of insulin, is the only analogue of insulin existing as a monomer in crystalline form so far discovered. A 31 picosecond molecular dynamics simulation of DPI was carried out in the unit cell that includes four DPI molecules, 398 water molecules, four Cd
2+, eight Na
+ and four Cl
−. The molecular dynamics results were compared with the available X-ray structure in terms of atomic positions, backbone dihedral angles, hydrogen bonds and positional fluctuations. Good agreement was found between the molecular dynamics results and the X-ray data. The largest root-mean-square fluctuations were observed at the N-terminal part of the
B chain. This fits with the experimental observation.</description><subject>Amino Acid Sequence</subject><subject>Biological and medical sciences</subject><subject>Computer Simulation</subject><subject>Conformational dynamics in molecular biology</subject><subject>Crystallization</subject><subject>Fundamental and applied biological sciences. Psychology</subject><subject>Hydrogen Bonding</subject><subject>insulin</subject><subject>Insulin - analogs & derivatives</subject><subject>Models, Biological</subject><subject>Models, Molecular</subject><subject>Molecular biophysics</subject><subject>Molecular Sequence Data</subject><issn>0022-2836</issn><issn>1089-8638</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1988</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNqFkE1rGzEQhkVJSRy3_6CBPYSQHLbV10raSyCYtim49FKfhSyNQGFXu5F2Df73lWvjY3LRIM3zzogHoS8EfyWYiG8YU1pTxcS9Ug8tbjir1Qe0IFi1tRJMXaDFGblC1zm_YIwbxtUlumS05ZzSBdr8Hjqwc2dS5fbR9MHmKoe-PExhiNXgKwd5hDiZEcYpOKhCzHMXYqmVqWza58l05Q4VxF1IQ-wL_Al99KbL8PlUl2jz4_vf1XO9_vPz1-ppXVtO5FR7b5jk3LfCATipQHC19YRKJ7eNEJQIywghQrStJJKqLfbYAnbUCyrKyZbo7jh3TMPrDHnSfcgWus5EGOaspWJNCYp3QdLgVokGF5AfQZuGnBN4PabQm7TXBOuDdn1wqg9OtVL6v3atSuzmNH_e9uDOoZPn0r899U22pvPJRBvyGZOCcM4O2x-PGBRpuwBJZxsgWnAhgZ20G8Lb__gHEpSeuA</recordid><startdate>19880405</startdate><enddate>19880405</enddate><creator>Yun-yu, Shi</creator><creator>Ru-huai, Yun</creator><creator>van Gunsteren, W.F.</creator><general>Elsevier Ltd</general><general>Elsevier</general><scope>IQODW</scope><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>7QL</scope><scope>8FD</scope><scope>C1K</scope><scope>FR3</scope><scope>M81</scope><scope>P64</scope><scope>7X8</scope></search><sort><creationdate>19880405</creationdate><title>Molecular dynamics simulation of despentapeptide insulin in a crystalline environment</title><author>Yun-yu, Shi ; Ru-huai, Yun ; van Gunsteren, W.F.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c417t-ffa3744f96deed78e648bf127d7b566216c3111669971728b0f0ce0d2f626d2f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1988</creationdate><topic>Amino Acid Sequence</topic><topic>Biological and medical sciences</topic><topic>Computer Simulation</topic><topic>Conformational dynamics in molecular biology</topic><topic>Crystallization</topic><topic>Fundamental and applied biological sciences. Psychology</topic><topic>Hydrogen Bonding</topic><topic>insulin</topic><topic>Insulin - analogs & derivatives</topic><topic>Models, Biological</topic><topic>Models, Molecular</topic><topic>Molecular biophysics</topic><topic>Molecular Sequence Data</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Yun-yu, Shi</creatorcontrib><creatorcontrib>Ru-huai, Yun</creatorcontrib><creatorcontrib>van Gunsteren, W.F.</creatorcontrib><collection>Pascal-Francis</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>Bacteriology Abstracts (Microbiology B)</collection><collection>Technology Research Database</collection><collection>Environmental Sciences and Pollution Management</collection><collection>Engineering Research Database</collection><collection>Biochemistry Abstracts 3</collection><collection>Biotechnology and BioEngineering Abstracts</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of molecular biology</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Yun-yu, Shi</au><au>Ru-huai, Yun</au><au>van Gunsteren, W.F.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Molecular dynamics simulation of despentapeptide insulin in a crystalline environment</atitle><jtitle>Journal of molecular biology</jtitle><addtitle>J Mol Biol</addtitle><date>1988-04-05</date><risdate>1988</risdate><volume>200</volume><issue>3</issue><spage>571</spage><epage>577</epage><pages>571-577</pages><issn>0022-2836</issn><eissn>1089-8638</eissn><coden>JMOBAK</coden><abstract>Despentapeptide insulin (DPI), an analogue of insulin, is the only analogue of insulin existing as a monomer in crystalline form so far discovered. A 31 picosecond molecular dynamics simulation of DPI was carried out in the unit cell that includes four DPI molecules, 398 water molecules, four Cd
2+, eight Na
+ and four Cl
−. The molecular dynamics results were compared with the available X-ray structure in terms of atomic positions, backbone dihedral angles, hydrogen bonds and positional fluctuations. Good agreement was found between the molecular dynamics results and the X-ray data. The largest root-mean-square fluctuations were observed at the N-terminal part of the
B chain. This fits with the experimental observation.</abstract><cop>Oxford</cop><pub>Elsevier Ltd</pub><pmid>3294422</pmid><doi>10.1016/0022-2836(88)90543-8</doi><tpages>7</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0022-2836 |
| ispartof | Journal of molecular biology, 1988-04, Vol.200 (3), p.571-577 |
| issn | 0022-2836 1089-8638 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_78351726 |
| source | MEDLINE; Elsevier ScienceDirect Journals Complete |
| subjects | Amino Acid Sequence Biological and medical sciences Computer Simulation Conformational dynamics in molecular biology Crystallization Fundamental and applied biological sciences. Psychology Hydrogen Bonding insulin Insulin - analogs & derivatives Models, Biological Models, Molecular Molecular biophysics Molecular Sequence Data |
| title | Molecular dynamics simulation of despentapeptide insulin in a crystalline environment |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-31T19%3A04%3A13IST&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=Molecular%20dynamics%20simulation%20of%20despentapeptide%20insulin%20in%20a%20crystalline%20environment&rft.jtitle=Journal%20of%20molecular%20biology&rft.au=Yun-yu,%20Shi&rft.date=1988-04-05&rft.volume=200&rft.issue=3&rft.spage=571&rft.epage=577&rft.pages=571-577&rft.issn=0022-2836&rft.eissn=1089-8638&rft.coden=JMOBAK&rft_id=info:doi/10.1016/0022-2836(88)90543-8&rft_dat=%3Cproquest_cross%3E15098650%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=15098650&rft_id=info:pmid/3294422&rft_els_id=0022283688905438&rfr_iscdi=true |