Note: charge transfer in a hydrated peptide group is determined mainly by its intrinsic hydrogen-bond energetics

Charge transfer in a hydrogen-bonded N-methylacetamide(H2O)3 system is obtained from ωB97X-D/6-31++G** and CHelpG atomic charge calculations of individual peptide-water interactions as well as that of the entire complex. In the latter, the electron transfer to water is 0.19 e, influenced primarily b...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2014-01, Vol.140 (4), p.046101-046101
Main Authors: Mirkin, Noemi G, Krimm, Samuel
Format: Article
Language:English
Subjects:
Acetamides - chemistry
BINDING ENERGY
Charge transfer
ELECTRON TRANSFER
Electrons
HYDROGEN
Hydrogen - chemistry
Hydrogen Bonding
Hydrogen bonds
Hydrogen storage
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
INTERACTIONS
PEPTIDES
Peptides - chemistry
WATER
Water - chemistry
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by cdi_FETCH-LOGICAL-c341t-f8c0bf59891e12a490c319079dd96c6ee9f0b2fa5276ec210ae1b667a9d2fe8e3
cites cdi_FETCH-LOGICAL-c341t-f8c0bf59891e12a490c319079dd96c6ee9f0b2fa5276ec210ae1b667a9d2fe8e3
container_end_page 046101
container_issue 4
container_start_page 046101
container_title The Journal of chemical physics
container_volume 140
creator Mirkin, Noemi G
Krimm, Samuel
description Charge transfer in a hydrogen-bonded N-methylacetamide(H2O)3 system is obtained from ωB97X-D/6-31++G** and CHelpG atomic charge calculations of individual peptide-water interactions as well as that of the entire complex. In the latter, the electron transfer to water is 0.19 e, influenced primarily by the hydrogen bonds to the C=O group. The values of such charge transfer are paralleled by the corresponding intrinsic hydrogen-bond energies. These results support the desirability of incorporating charge transfer in molecular mechanics energy functions.
doi_str_mv 10.1063/1.4862900
format article
fullrecord <record><control><sourceid>proquest_osti_</sourceid><recordid>TN_cdi_osti_scitechconnect_22255228</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>1654699022</sourcerecordid><originalsourceid>FETCH-LOGICAL-c341t-f8c0bf59891e12a490c319079dd96c6ee9f0b2fa5276ec210ae1b667a9d2fe8e3</originalsourceid><addsrcrecordid>eNpFkUFv1DAQhS0EokvhwB9AlrjAIe14kjgxt6oCilS1l3K2HHuy62pjB9s57L9vYJf2NIf3vU8aPcY-CrgQIOtLcdH0EhXAK7YR0Kuqkwpesw0AikpJkGfsXc6PACA6bN6yM2ylVG0vN2y-i4W-cbszaUu8JBPySIn7wA3fHVwyhRyfaS7eEd-muMzcZ-6oUJp8WLPJ-LA_8OHAfclrryQfsrf_ynFLoRpicJwCrf7ibX7P3oxmn-nD6Z6z3z--P1zfVLf3P39dX91Wtm5EqcbewjC2qleCBJpGga2Fgk45p6SVRGqEAUfTYifJogBDYpCyM8rhSD3V5-zz0Rtz8TpbX8jubAyBbNGI2LaI_Up9OVJzin8WykVPPlva702guGQtZNtIpQDxRfiMPsYlhfUHjQK7rq1BNSv19UjZFHNONOo5-cmkgxag_46lhT6NtbKfTsZlmMg9k__XqZ8ACgqOZw</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2127753094</pqid></control><display><type>article</type><title>Note: charge transfer in a hydrated peptide group is determined mainly by its intrinsic hydrogen-bond energetics</title><source>American Institute of Physics (AIP) Publications</source><source>American Institute of Physics:Jisc Collections:Transitional Journals Agreement 2021-23 (Reading list)</source><creator>Mirkin, Noemi G ; Krimm, Samuel</creator><creatorcontrib>Mirkin, Noemi G ; Krimm, Samuel</creatorcontrib><description>Charge transfer in a hydrogen-bonded N-methylacetamide(H2O)3 system is obtained from ωB97X-D/6-31++G** and CHelpG atomic charge calculations of individual peptide-water interactions as well as that of the entire complex. In the latter, the electron transfer to water is 0.19 e, influenced primarily by the hydrogen bonds to the C=O group. The values of such charge transfer are paralleled by the corresponding intrinsic hydrogen-bond energies. These results support the desirability of incorporating charge transfer in molecular mechanics energy functions.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.4862900</identifier><identifier>PMID: 25669586</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><subject>Acetamides - chemistry ; BINDING ENERGY ; Charge transfer ; ELECTRON TRANSFER ; Electrons ; HYDROGEN ; Hydrogen - chemistry ; Hydrogen Bonding ; Hydrogen bonds ; Hydrogen storage ; INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ; INTERACTIONS ; PEPTIDES ; Peptides - chemistry ; WATER ; Water - chemistry</subject><ispartof>The Journal of chemical physics, 2014-01, Vol.140 (4), p.046101-046101</ispartof><rights>2014 AIP Publishing LLC.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c341t-f8c0bf59891e12a490c319079dd96c6ee9f0b2fa5276ec210ae1b667a9d2fe8e3</citedby><cites>FETCH-LOGICAL-c341t-f8c0bf59891e12a490c319079dd96c6ee9f0b2fa5276ec210ae1b667a9d2fe8e3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,314,780,782,784,885,27924,27925</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/25669586$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink><backlink>$$Uhttps://www.osti.gov/biblio/22255228$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Mirkin, Noemi G</creatorcontrib><creatorcontrib>Krimm, Samuel</creatorcontrib><title>Note: charge transfer in a hydrated peptide group is determined mainly by its intrinsic hydrogen-bond energetics</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>Charge transfer in a hydrogen-bonded N-methylacetamide(H2O)3 system is obtained from ωB97X-D/6-31++G** and CHelpG atomic charge calculations of individual peptide-water interactions as well as that of the entire complex. In the latter, the electron transfer to water is 0.19 e, influenced primarily by the hydrogen bonds to the C=O group. The values of such charge transfer are paralleled by the corresponding intrinsic hydrogen-bond energies. These results support the desirability of incorporating charge transfer in molecular mechanics energy functions.</description><subject>Acetamides - chemistry</subject><subject>BINDING ENERGY</subject><subject>Charge transfer</subject><subject>ELECTRON TRANSFER</subject><subject>Electrons</subject><subject>HYDROGEN</subject><subject>Hydrogen - chemistry</subject><subject>Hydrogen Bonding</subject><subject>Hydrogen bonds</subject><subject>Hydrogen storage</subject><subject>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</subject><subject>INTERACTIONS</subject><subject>PEPTIDES</subject><subject>Peptides - chemistry</subject><subject>WATER</subject><subject>Water - chemistry</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><recordid>eNpFkUFv1DAQhS0EokvhwB9AlrjAIe14kjgxt6oCilS1l3K2HHuy62pjB9s57L9vYJf2NIf3vU8aPcY-CrgQIOtLcdH0EhXAK7YR0Kuqkwpesw0AikpJkGfsXc6PACA6bN6yM2ylVG0vN2y-i4W-cbszaUu8JBPySIn7wA3fHVwyhRyfaS7eEd-muMzcZ-6oUJp8WLPJ-LA_8OHAfclrryQfsrf_ynFLoRpicJwCrf7ibX7P3oxmn-nD6Z6z3z--P1zfVLf3P39dX91Wtm5EqcbewjC2qleCBJpGga2Fgk45p6SVRGqEAUfTYifJogBDYpCyM8rhSD3V5-zz0Rtz8TpbX8jubAyBbNGI2LaI_Up9OVJzin8WykVPPlva702guGQtZNtIpQDxRfiMPsYlhfUHjQK7rq1BNSv19UjZFHNONOo5-cmkgxag_46lhT6NtbKfTsZlmMg9k__XqZ8ACgqOZw</recordid><startdate>20140128</startdate><enddate>20140128</enddate><creator>Mirkin, Noemi G</creator><creator>Krimm, Samuel</creator><general>American Institute of Physics</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>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>7X8</scope><scope>OTOTI</scope></search><sort><creationdate>20140128</creationdate><title>Note: charge transfer in a hydrated peptide group is determined mainly by its intrinsic hydrogen-bond energetics</title><author>Mirkin, Noemi G ; Krimm, Samuel</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c341t-f8c0bf59891e12a490c319079dd96c6ee9f0b2fa5276ec210ae1b667a9d2fe8e3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2014</creationdate><topic>Acetamides - chemistry</topic><topic>BINDING ENERGY</topic><topic>Charge transfer</topic><topic>ELECTRON TRANSFER</topic><topic>Electrons</topic><topic>HYDROGEN</topic><topic>Hydrogen - chemistry</topic><topic>Hydrogen Bonding</topic><topic>Hydrogen bonds</topic><topic>Hydrogen storage</topic><topic>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</topic><topic>INTERACTIONS</topic><topic>PEPTIDES</topic><topic>Peptides - chemistry</topic><topic>WATER</topic><topic>Water - chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Mirkin, Noemi G</creatorcontrib><creatorcontrib>Krimm, Samuel</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><collection>OSTI.GOV</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Mirkin, Noemi G</au><au>Krimm, Samuel</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Note: charge transfer in a hydrated peptide group is determined mainly by its intrinsic hydrogen-bond energetics</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2014-01-28</date><risdate>2014</risdate><volume>140</volume><issue>4</issue><spage>046101</spage><epage>046101</epage><pages>046101-046101</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><abstract>Charge transfer in a hydrogen-bonded N-methylacetamide(H2O)3 system is obtained from ωB97X-D/6-31++G** and CHelpG atomic charge calculations of individual peptide-water interactions as well as that of the entire complex. In the latter, the electron transfer to water is 0.19 e, influenced primarily by the hydrogen bonds to the C=O group. The values of such charge transfer are paralleled by the corresponding intrinsic hydrogen-bond energies. These results support the desirability of incorporating charge transfer in molecular mechanics energy functions.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>25669586</pmid><doi>10.1063/1.4862900</doi><tpages>1</tpages></addata></record>
fulltext fulltext
identifier ISSN: 0021-9606
ispartof The Journal of chemical physics, 2014-01, Vol.140 (4), p.046101-046101
issn 0021-9606
1089-7690
language eng
recordid cdi_osti_scitechconnect_22255228
source American Institute of Physics (AIP) Publications; American Institute of Physics:Jisc Collections:Transitional Journals Agreement 2021-23 (Reading list)
subjects Acetamides - chemistry
BINDING ENERGY
Charge transfer
ELECTRON TRANSFER
Electrons
HYDROGEN
Hydrogen - chemistry
Hydrogen Bonding
Hydrogen bonds
Hydrogen storage
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
INTERACTIONS
PEPTIDES
Peptides - chemistry
WATER
Water - chemistry
title Note: charge transfer in a hydrated peptide group is determined mainly by its intrinsic hydrogen-bond energetics
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-28T19%3A00%3A55IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_osti_&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Note:%20charge%20transfer%20in%20a%20hydrated%20peptide%20group%20is%20determined%20mainly%20by%20its%20intrinsic%20hydrogen-bond%20energetics&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Mirkin,%20Noemi%20G&rft.date=2014-01-28&rft.volume=140&rft.issue=4&rft.spage=046101&rft.epage=046101&rft.pages=046101-046101&rft.issn=0021-9606&rft.eissn=1089-7690&rft_id=info:doi/10.1063/1.4862900&rft_dat=%3Cproquest_osti_%3E1654699022%3C/proquest_osti_%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c341t-f8c0bf59891e12a490c319079dd96c6ee9f0b2fa5276ec210ae1b667a9d2fe8e3%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=2127753094&rft_id=info:pmid/25669586&rfr_iscdi=true