On the structure of water and chloride ion interactions with a peptide backbone in solution
The arrangement of water and chloride ions around a model peptide (glycyl-L-prolyl-glycine-NH2) was investigated using Molecular Dynamics (MD) simulations and complementary Empirical Potential Structure Refinement (EPSR) simulations which adapt the modelled structure to reproduce experimentally meas...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2013-12, Vol.15 (48), p.21023-21033 |
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| container_end_page | 21033 |
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| container_issue | 48 |
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| container_title | Physical chemistry chemical physics : PCCP |
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| creator | BUSCH, Sebastian PARDO, Luis Carlos O'DELL, William B BRUCE, Chrystal D LORENZ, Christian D MCLAIN, Sylvia E |
| description | The arrangement of water and chloride ions around a model peptide (glycyl-L-prolyl-glycine-NH2) was investigated using Molecular Dynamics (MD) simulations and complementary Empirical Potential Structure Refinement (EPSR) simulations which adapt the modelled structure to reproduce experimentally measured neutron diffraction data. The results are in good qualitative agreement and show a common picture for all hydrogen-containing amine and amide groups: namely that there are two common chloride interactions observed - a direct contact between Cl(-) and peptide backbone and a water-mediated interaction. The geometry of this mediation depends on the distance between chloride and nitrogen and hints towards two distinct modes of interaction between water and the ion, either along one of the O-H bonds or along the water dipole. |
| doi_str_mv | 10.1039/c3cp53831a |
| format | Article |
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The results are in good qualitative agreement and show a common picture for all hydrogen-containing amine and amide groups: namely that there are two common chloride interactions observed - a direct contact between Cl(-) and peptide backbone and a water-mediated interaction. The geometry of this mediation depends on the distance between chloride and nitrogen and hints towards two distinct modes of interaction between water and the ion, either along one of the O-H bonds or along the water dipole.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/c3cp53831a</identifier><identifier>PMID: 24217310</identifier><language>eng</language><publisher>Cambridge: Royal Society of Chemistry</publisher><subject>Backbone ; Chemistry ; Chlorides ; Chlorides - chemistry ; Computer simulation ; Contact ; Desenvolupament humà i sostenible ; Enginyeria ambiental ; Enginyeria química ; Exact sciences and technology ; General and physical chemistry ; Ions ; Ions - chemistry ; Mediation ; Molecular Dynamics Simulation ; Molecular Structure ; Neutron diffraction ; Peptides ; Peptides - chemistry ; Química física ; Solutions ; Tractament de l'aigua ; Water - chemistry ; Àrees temàtiques de la UPC</subject><ispartof>Physical chemistry chemical physics : PCCP, 2013-12, Vol.15 (48), p.21023-21033</ispartof><rights>2015 INIST-CNRS</rights><rights>Attribution-NonCommercial-NoDerivs 3.0 Spain info:eu-repo/semantics/openAccess <a href="http://creativecommons.org/licenses/by-nc-nd/3.0/es/">http://creativecommons.org/licenses/by-nc-nd/3.0/es/</a></rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c392t-dc037da750c1188f53f1dbdc3bd8ce6b1e08b2c187a91327be9154ff0a3a32a53</citedby><cites>FETCH-LOGICAL-c392t-dc037da750c1188f53f1dbdc3bd8ce6b1e08b2c187a91327be9154ff0a3a32a53</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,314,780,784,885,26974,27924,27925</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=28002006$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/24217310$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>BUSCH, Sebastian</creatorcontrib><creatorcontrib>PARDO, Luis Carlos</creatorcontrib><creatorcontrib>O'DELL, William B</creatorcontrib><creatorcontrib>BRUCE, Chrystal D</creatorcontrib><creatorcontrib>LORENZ, Christian D</creatorcontrib><creatorcontrib>MCLAIN, Sylvia E</creatorcontrib><title>On the structure of water and chloride ion interactions with a peptide backbone in solution</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>The arrangement of water and chloride ions around a model peptide (glycyl-L-prolyl-glycine-NH2) was investigated using Molecular Dynamics (MD) simulations and complementary Empirical Potential Structure Refinement (EPSR) simulations which adapt the modelled structure to reproduce experimentally measured neutron diffraction data. The results are in good qualitative agreement and show a common picture for all hydrogen-containing amine and amide groups: namely that there are two common chloride interactions observed - a direct contact between Cl(-) and peptide backbone and a water-mediated interaction. The geometry of this mediation depends on the distance between chloride and nitrogen and hints towards two distinct modes of interaction between water and the ion, either along one of the O-H bonds or along the water dipole.</description><subject>Backbone</subject><subject>Chemistry</subject><subject>Chlorides</subject><subject>Chlorides - chemistry</subject><subject>Computer simulation</subject><subject>Contact</subject><subject>Desenvolupament humà i sostenible</subject><subject>Enginyeria ambiental</subject><subject>Enginyeria química</subject><subject>Exact sciences and technology</subject><subject>General and physical chemistry</subject><subject>Ions</subject><subject>Ions - chemistry</subject><subject>Mediation</subject><subject>Molecular Dynamics Simulation</subject><subject>Molecular Structure</subject><subject>Neutron diffraction</subject><subject>Peptides</subject><subject>Peptides - chemistry</subject><subject>Química física</subject><subject>Solutions</subject><subject>Tractament de l'aigua</subject><subject>Water - chemistry</subject><subject>Àrees temàtiques de la UPC</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2013</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><sourceid>XX2</sourceid><recordid>eNqF0UGL1TAQB_AgiruuXvwAkouwCM-dybRNepTFVWFhL-7JQ5lOU161r6lJyuK3t2Wf-44eQibJb4bAX6m3CB8RqL4SkrkkR8jP1DkWFe1qcMXzp9pWZ-pVSj8BAEukl-rMFAYtIZyrH3eTznuvU46L5CV6HXr9wNlHzVOnZT-GOHReD2HSw7Res-S1TvphyHvNevZz3t5bll9tmFY46RTGZUOv1Yuex-TfHPcLdX_z-fv1193t3Zdv159ud0K1ybtOgGzHtgRBdK4vqceu7YTazomvWvTgWiPoLNdIxra-xrLoe2BiMlzShcLHuZIWaaIXH4VzE3g4HbZlwJrGGGOdWXsuH3vmGH4vPuXmMCTx48iTD0tqsKwsgqEK_0-LFRUF0kY_HH8SQ0rR980chwPHPw1Cs2XVnLJa8bvj3KU9-O6J_gtnBe-PgJPw2EeeZEgn5wAMQEV_AWVbm8I</recordid><startdate>20131228</startdate><enddate>20131228</enddate><creator>BUSCH, Sebastian</creator><creator>PARDO, Luis Carlos</creator><creator>O'DELL, William B</creator><creator>BRUCE, Chrystal D</creator><creator>LORENZ, Christian D</creator><creator>MCLAIN, Sylvia E</creator><general>Royal Society of Chemistry</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>7X8</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope><scope>XX2</scope></search><sort><creationdate>20131228</creationdate><title>On the structure of water and chloride ion interactions with a peptide backbone in solution</title><author>BUSCH, Sebastian ; 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| identifier | ISSN: 1463-9076 |
| ispartof | Physical chemistry chemical physics : PCCP, 2013-12, Vol.15 (48), p.21023-21033 |
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| source | MEDLINE; Royal Society Of Chemistry Journals 2008-; Recercat; Alma/SFX Local Collection |
| subjects | Backbone Chemistry Chlorides Chlorides - chemistry Computer simulation Contact Desenvolupament humà i sostenible Enginyeria ambiental Enginyeria química Exact sciences and technology General and physical chemistry Ions Ions - chemistry Mediation Molecular Dynamics Simulation Molecular Structure Neutron diffraction Peptides Peptides - chemistry Química física Solutions Tractament de l'aigua Water - chemistry Àrees temàtiques de la UPC |
| title | On the structure of water and chloride ion interactions with a peptide backbone in solution |
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