{"id":"https://openalex.org/W2051834752","doi":"https://doi.org/10.1021/jp311102v","title":"Crucial Importance of Water Structure Modification on TrimethylamineN-Oxide Counteracting Effect at High Pressure","display_name":"Crucial Importance of Water Structure Modification on TrimethylamineN-Oxide Counteracting Effect at High Pressure","publication_year":2012,"publication_date":"2012-12-27","ids":{"openalex":"https://openalex.org/W2051834752","doi":"https://doi.org/10.1021/jp311102v","mag":"2051834752","pmid":"https://pubmed.ncbi.nlm.nih.gov/23268746"},"language":"en","primary_location":{"id":"doi:10.1021/jp311102v","doi":"https://doi.org/10.1021/jp311102v","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp311102v","pdf_url":null,"source":{"id":"https://openalex.org/S185621672","display_name":"The Journal of Physical Chemistry B","issn_l":"1520-5207","issn":["1520-5207","1520-6106"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-140","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry B","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5052081340","display_name":"Rahul Sarma","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1317621060","display_name":"Indian Institute of Technology Guwahati","ror":"https://ror.org/0022nd079","country_code":"IN","type":"education","lineage":["https://openalex.org/I1317621060"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Rahul Sarma","raw_affiliation_strings":["Department of Chemistry, Indian Institute of Technology, Guwahati Assam, India-781039"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Indian Institute of Technology, Guwahati Assam, India-781039","institution_ids":["https://openalex.org/I1317621060"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5080186508","display_name":"Sandip Paul","orcid":"https://orcid.org/0000-0002-9693-2915","observed_orcids":["https://orcid.org/0000-0002-9693-2915","https://orcid.org/0009-0002-4107-9264"]},"institutions":[{"id":"https://openalex.org/I1317621060","display_name":"Indian Institute of Technology Guwahati","ror":"https://ror.org/0022nd079","country_code":"IN","type":"education","lineage":["https://openalex.org/I1317621060"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Sandip Paul","raw_affiliation_strings":["Department of Chemistry, Indian Institute of Technology, Guwahati Assam, India-781039"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Indian Institute of Technology, Guwahati Assam, India-781039","institution_ids":["https://openalex.org/I1317621060"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5080186508"],"corresponding_institution_ids":["https://openalex.org/I1317621060"],"apc_list":null,"apc_paid":null,"fwci":1.4699,"has_fulltext":false,"cited_by_count":34,"citation_normalized_percentile":{"value":0.80813015,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":99},"biblio":{"volume":"117","issue":"2","first_page":"677","last_page":"689"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.7103999853134155,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.7103999853134155,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.08380000293254852,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10962","display_name":"Thermodynamic properties of mixtures","score":0.02850000001490116,"subfield":{"id":"https://openalex.org/subfields/1507","display_name":"Fluid Flow and Transfer Processes"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/trimethylamine-n-oxide","display_name":"trimethylamine N-oxide","score":1.0},{"id":"https://openalex.org/keywords/osmolytes","display_name":"osmolytes","score":0.7829999923706055},{"id":"https://openalex.org/keywords/high-hydrostatic-pressure","display_name":"high hydrostatic pressure","score":0.7580000162124634},{"id":"https://openalex.org/keywords/protein-denaturation","display_name":"protein denaturation","score":0.8539999723434448},{"id":"https://openalex.org/keywords/n-methylacetamide","display_name":"N-methylacetamide","score":0.8619999885559082},{"id":"https://openalex.org/keywords/hydration-shell","display_name":"hydration shell","score":0.628000020980835},{"id":"https://openalex.org/keywords/water-structure","display_name":"water structure","score":0.718999981880188},{"id":"https://openalex.org/keywords/hydrogen-bonding","display_name":"hydrogen bonding","score":0.8169999718666077},{"id":"https://openalex.org/keywords/water-dynamics","display_name":"water dynamics","score":0.5820000171661377}],"concepts":[{"id":"https://openalex.org/C2780924926","wikidata":"https://www.wikidata.org/wiki/Q419802","display_name":"Trimethylamine N-oxide","level":3,"score":0.8219277262687683},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7759941220283508},{"id":"https://openalex.org/C2910081258","wikidata":"https://www.wikidata.org/wiki/Q177807","display_name":"Hydrostatic pressure","level":2,"score":0.7280375957489014},{"id":"https://openalex.org/C2776149385","wikidata":"https://www.wikidata.org/wiki/Q423953","display_name":"Trimethylamine","level":2,"score":0.7186911702156067},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.6998593211174011},{"id":"https://openalex.org/C127160389","wikidata":"https://www.wikidata.org/wiki/Q415608","display_name":"Osmolyte","level":2,"score":0.6883139610290527},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6514854431152344},{"id":"https://openalex.org/C149823470","wikidata":"https://www.wikidata.org/wiki/Q1088326","display_name":"Solvation shell","level":4,"score":0.5663188099861145},{"id":"https://openalex.org/C2776923230","wikidata":"https://www.wikidata.org/wiki/Q16955798","display_name":"Denaturation (fissile materials)","level":2,"score":0.5469284057617188},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5381966233253479},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.47070643305778503},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.45675358176231384},{"id":"https://openalex.org/C2779851234","wikidata":"https://www.wikidata.org/wiki/Q50690","display_name":"Oxide","level":2,"score":0.4427734315395355},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3853766918182373},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.36700040102005005},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3550814390182495},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2485504150390625},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.2194240689277649},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.19771933555603027},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.16603580117225647},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1593218445777893},{"id":"https://openalex.org/C13965031","wikidata":"https://www.wikidata.org/wiki/Q243545","display_name":"Nuclear chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008744","descriptor_name":"Methylamines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011312","descriptor_name":"Pressure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/jp311102v","doi":"https://doi.org/10.1021/jp311102v","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp311102v","pdf_url":null,"source":{"id":"https://openalex.org/S185621672","display_name":"The Journal of Physical Chemistry B","issn_l":"1520-5207","issn":["1520-5207","1520-6106"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-140","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry B","raw_type":"journal-article"},{"id":"pmid:23268746","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23268746","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The journal of physical chemistry. B","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320320721","display_name":"Council of Scientific and Industrial Research, India","ror":"https://ror.org/021wm7p51"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":76,"referenced_works":["https://openalex.org/W198306871","https://openalex.org/W1492547275","https://openalex.org/W1964128675","https://openalex.org/W1966230467","https://openalex.org/W1966720973","https://openalex.org/W1969123903","https://openalex.org/W1974137193","https://openalex.org/W1976179026","https://openalex.org/W1977282264","https://openalex.org/W1979083852","https://openalex.org/W1982368783","https://openalex.org/W1982762997","https://openalex.org/W1985015433","https://openalex.org/W1990601110","https://openalex.org/W1991215536","https://openalex.org/W1993032194","https://openalex.org/W1999946796","https://openalex.org/W2001384706","https://openalex.org/W2003048189","https://openalex.org/W2006917112","https://openalex.org/W2011432228","https://openalex.org/W2012561030","https://openalex.org/W2014728759","https://openalex.org/W2015485835","https://openalex.org/W2020656968","https://openalex.org/W2021575937","https://openalex.org/W2024845667","https://openalex.org/W2025077968","https://openalex.org/W2026558810","https://openalex.org/W2029589116","https://openalex.org/W2030827170","https://openalex.org/W2031866927","https://openalex.org/W2032106490","https://openalex.org/W2032916894","https://openalex.org/W2034902663","https://openalex.org/W2034911622","https://openalex.org/W2035266068","https://openalex.org/W2036662067","https://openalex.org/W2045187956","https://openalex.org/W2046507952","https://openalex.org/W2046636609","https://openalex.org/W2048325239","https://openalex.org/W2049000003","https://openalex.org/W2049076931","https://openalex.org/W2049458022","https://openalex.org/W2049475242","https://openalex.org/W2051635040","https://openalex.org/W2051977718","https://openalex.org/W2053731362","https://openalex.org/W2063263189","https://openalex.org/W2067167010","https://openalex.org/W2071062622","https://openalex.org/W2072882742","https://openalex.org/W2073001839","https://openalex.org/W2076360029","https://openalex.org/W2082128980","https://openalex.org/W2085885830","https://openalex.org/W2086292995","https://openalex.org/W2087136923","https://openalex.org/W2087579391","https://openalex.org/W2088579832","https://openalex.org/W2089608829","https://openalex.org/W2094805501","https://openalex.org/W2096409300","https://openalex.org/W2107714804","https://openalex.org/W2124590339","https://openalex.org/W2135684970","https://openalex.org/W2136801450","https://openalex.org/W2141250779","https://openalex.org/W2152636664","https://openalex.org/W2156336491","https://openalex.org/W2163468725","https://openalex.org/W2164026904","https://openalex.org/W2963358781","https://openalex.org/W3004570087","https://openalex.org/W4234347480"],"related_works":["https://openalex.org/W2021575937","https://openalex.org/W2331996168","https://openalex.org/W2955131272","https://openalex.org/W2059360967","https://openalex.org/W2959497810","https://openalex.org/W2317294202","https://openalex.org/W2103110982","https://openalex.org/W4297492100","https://openalex.org/W1990196562","https://openalex.org/W2093909695"],"abstract_inverted_index":{"Penetration":[0],"of":[1,25,62,82,93,101,120,123,138,148,152,162,181,185,214],"water":[2,163,199],"molecules":[3],"into":[4],"the":[5,46,136,157,179,182,198],"protein":[6,15,35,53,97],"interior":[7],"under":[8],"high":[9,68],"hydrostatic":[10,113],"pressure":[11,114,193],"conditions,":[12],"leading":[13],"to":[14,56,96,116,177,208],"structural":[16,158,200],"transition,":[17],"is":[18,37,42,45,103,110,132],"a":[19,26,58,90,117],"well-known":[20],"phenomenon.":[21],"The":[22,130],"counteracting":[23,183,195],"effect":[24],"naturally":[27],"occurring":[28],"osmolyte,":[29],"trimethylamine":[30],"N-oxide":[31],"(TMAO),":[32],"against":[33],"pressure-induced":[34,145],"denaturation":[36,213],"also":[38,175],"well-established.":[39],"But,":[40],"what":[41],"largely":[43],"unknown":[44],"mechanism":[47],"by":[48],"which":[49],"TMAO":[50,64,87,142,153,191,210],"counteracts":[51,211],"this":[52],"denaturation.":[54,98],"So":[55],"provide":[57],"molecular":[59,73],"level":[60],"understanding":[61],"how":[63,209],"protects":[65],"proteins":[66],"at":[67,105],"pressure,":[69],"we":[70],"report":[71],"here":[72],"dynamics":[74],"(MD)":[75],"computer":[76],"simulation":[77],"results":[78,188],"for":[79],"aqueous":[80],"solutions":[81],"N-methylacetamide":[83],"(NMA)":[84],"with":[85,154],"different":[86,106],"concentrations":[88],"over":[89],"wide":[91],"range":[92],"pressures":[94],"relevant":[95],"Hydration":[99],"behavior":[100],"NMA":[102,149,155],"analyzed":[104],"conditions":[107],"chosen.":[108],"It":[109],"observed":[111],"that":[112,190],"leads":[115],"significant":[118],"compression":[119,131],"hydration":[121,128,147],"shell":[122],"nonpolar":[124],"groups":[125],"and":[126,156,159,172,192,201],"increases":[127],"number.":[129],"relatively":[133],"insignificant":[134],"in":[135],"vicinity":[137],"hydrogen":[139],"bonding":[140],"sites.":[141],"can":[143],"prevent":[144],"enhanced":[146],"molecules.":[150],"Interaction":[151],"dynamical":[160,202],"properties":[161],"(site-site":[164],"radial":[165],"distribution":[166],"function,":[167],"coordination":[168],"number,":[169,171],"hydrogen-bond":[170],"lifetime)":[173],"are":[174],"investigated":[176],"find":[178],"origin":[180],"action":[184],"TMAO.":[186],"Our":[187],"confirm":[189],"have":[194],"effects":[196],"on":[197],"properties,":[203],"giving":[204],"an":[205],"explanation":[206],"as":[207],"pressure-conferred":[212],"proteins.":[215]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":6},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":5},{"year":2014,"cited_by_count":8},{"year":2013,"cited_by_count":1}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}