{"id":"https://openalex.org/W2146457751","doi":"https://doi.org/10.1021/jp003843l","title":"Molecular Dynamics Simulations of Water with Novel Shell-Model Potentials","display_name":"Molecular Dynamics Simulations of Water with Novel Shell-Model Potentials","publication_year":2001,"publication_date":"2001-03-08","ids":{"openalex":"https://openalex.org/W2146457751","doi":"https://doi.org/10.1021/jp003843l","mag":"2146457751"},"language":"en","primary_location":{"id":"doi:10.1021/jp003843l","doi":"https://doi.org/10.1021/jp003843l","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp003843l","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"},"parent_works":[],"lineage":["https://openalex.org/W2146457751"],"child_works_count":0,"type":"article","is_traditional":true,"indexed_in":["crossref"],"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/A5088680232","display_name":"Paul J. van Maaren","orcid":"https://orcid.org/0000-0002-6068-4585","observed_orcids":["https://orcid.org/0000-0002-6068-4585"]},"institutions":[{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Paul J. van Maaren","raw_affiliation_strings":["Department of Biochemistry, Uppsala University, Husargatan 3, Box 576, 75123 Uppsala, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biochemistry, Uppsala University, Husargatan 3, Box 576, 75123 Uppsala, Sweden","institution_ids":["https://openalex.org/I123387679"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5020854808","display_name":"David van der Spoel","orcid":"https://orcid.org/0000-0002-7659-8526","observed_orcids":["https://orcid.org/0000-0002-7659-8526"]},"institutions":[{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]}],"countries":["SE"],"is_corresponding":true,"raw_author_name":"David van der Spoel","raw_affiliation_strings":["Department of Biochemistry, Uppsala University, Husargatan 3, Box 576, 75123 Uppsala, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biochemistry, Uppsala University, Husargatan 3, Box 576, 75123 Uppsala, Sweden","institution_ids":["https://openalex.org/I123387679"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5020854808"],"corresponding_institution_ids":["https://openalex.org/I123387679"],"apc_list":null,"apc_paid":null,"fwci":5.1637,"has_fulltext":false,"cited_by_count":176,"citation_normalized_percentile":{"value":0.97323532,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":93,"max":99},"biblio":{"volume":"105","issue":"13","first_page":"2618","last_page":"2626"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.9067000150680542,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.9067000150680542,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12202","display_name":"nanoparticles nucleation surface interactions","score":0.0406000018119812,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.020099999383091927,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/water-model","display_name":"water model","score":0.7760000228881836},{"id":"https://openalex.org/keywords/polarizability","display_name":"polarizability","score":0.8019999861717224},{"id":"https://openalex.org/keywords/polarization-anisotropy","display_name":"polarization anisotropy","score":0.9890000224113464},{"id":"https://openalex.org/keywords/lennard-jones-parameters","display_name":"Lennard-Jones parameters","score":0.8479999899864197},{"id":"https://openalex.org/keywords/dipole-and-quadrupole-moments","display_name":"dipole and quadrupole moments","score":0.8539999723434448},{"id":"https://openalex.org/keywords/liquid-water-properties","display_name":"liquid water properties","score":0.5529999732971191},{"id":"https://openalex.org/keywords/gas-phase-properties","display_name":"gas-phase properties","score":0.6779999732971191},{"id":"https://openalex.org/keywords/intermolecular-potential","display_name":"intermolecular potential","score":0.6790000200271606}],"concepts":[{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.7391367554664612},{"id":"https://openalex.org/C119049451","wikidata":"https://www.wikidata.org/wiki/Q3318070","display_name":"Water model","level":3,"score":0.6307117938995361},{"id":"https://openalex.org/C184050105","wikidata":"https://www.wikidata.org/wiki/Q273163","display_name":"Isotropy","level":2,"score":0.5860469937324524},{"id":"https://openalex.org/C85725439","wikidata":"https://www.wikidata.org/wiki/Q466686","display_name":"Anisotropy","level":2,"score":0.5603216886520386},{"id":"https://openalex.org/C173523689","wikidata":"https://www.wikidata.org/wiki/Q215589","display_name":"Dipole","level":2,"score":0.5577020645141602},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5463051199913025},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.5176999568939209},{"id":"https://openalex.org/C3768446","wikidata":"https://www.wikidata.org/wiki/Q877100","display_name":"Spherical harmonics","level":2,"score":0.44567397236824036},{"id":"https://openalex.org/C149823470","wikidata":"https://www.wikidata.org/wiki/Q1088326","display_name":"Solvation shell","level":4,"score":0.4410141706466675},{"id":"https://openalex.org/C74650414","wikidata":"https://www.wikidata.org/wiki/Q11397","display_name":"Classical mechanics","level":1,"score":0.4184432327747345},{"id":"https://openalex.org/C208081375","wikidata":"https://www.wikidata.org/wiki/Q274502","display_name":"Degrees of freedom (physics and chemistry)","level":2,"score":0.4116978943347931},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.4057207405567169},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.396415650844574},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3725352883338928},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3132662773132324},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.25913918018341064},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.22876906394958496},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.20448517799377441},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.12182077765464783}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/jp003843l","doi":"https://doi.org/10.1021/jp003843l","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp003843l","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":"pmh:oai:CiteSeerX.psu:10.1.1.484.8764","doi":null,"is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.484.8764","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://folding.bmc.uu.se/david/oldpapers/maaren2001a.pdf","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":54,"referenced_works":["https://openalex.org/W163786683","https://openalex.org/W563028161","https://openalex.org/W1491824558","https://openalex.org/W1521423841","https://openalex.org/W1538688817","https://openalex.org/W1672666614","https://openalex.org/W1966745391","https://openalex.org/W1967006008","https://openalex.org/W1968002119","https://openalex.org/W1969350471","https://openalex.org/W1974763657","https://openalex.org/W1976499671","https://openalex.org/W1979073825","https://openalex.org/W1980705414","https://openalex.org/W1985774479","https://openalex.org/W1987297119","https://openalex.org/W1992382438","https://openalex.org/W1993299482","https://openalex.org/W1996322649","https://openalex.org/W1999233042","https://openalex.org/W2002004665","https://openalex.org/W2003424860","https://openalex.org/W2005420127","https://openalex.org/W2010627862","https://openalex.org/W2016861654","https://openalex.org/W2025284611","https://openalex.org/W2026927223","https://openalex.org/W2028919939","https://openalex.org/W2031920211","https://openalex.org/W2035428262","https://openalex.org/W2040936653","https://openalex.org/W2045238980","https://openalex.org/W2046043895","https://openalex.org/W2047617691","https://openalex.org/W2048084856","https://openalex.org/W2051240028","https://openalex.org/W2054160223","https://openalex.org/W2067174909","https://openalex.org/W2073861954","https://openalex.org/W2080143780","https://openalex.org/W2092645948","https://openalex.org/W2096516966","https://openalex.org/W2103945336","https://openalex.org/W2109731991","https://openalex.org/W2123176607","https://openalex.org/W2130397204","https://openalex.org/W2132905138","https://openalex.org/W2137459580","https://openalex.org/W2152977647","https://openalex.org/W2314029175","https://openalex.org/W2910372400","https://openalex.org/W3048087219","https://openalex.org/W3115666769","https://openalex.org/W4388225008"],"related_works":["https://openalex.org/W2031382358","https://openalex.org/W2017544790","https://openalex.org/W4250125124","https://openalex.org/W2123176607","https://openalex.org/W1982899228","https://openalex.org/W2069746487","https://openalex.org/W2077964123","https://openalex.org/W1974763657","https://openalex.org/W2079372760","https://openalex.org/W1999575094"],"abstract_inverted_index":{"The":[0,148,194],"need":[1],"for":[2,11,18,24,121],"a":[3,45,97,107],"computationally":[4],"efficient":[5],"yet":[6],"physically":[7],"realistic":[8],"water":[9,48,65,117],"model":[10,31,149,195],"molecular":[12,145],"simulation":[13],"is":[14,94,150,176,196],"longstanding.":[15],"To":[16,42,119],"account":[17,120],"intermolecular":[19],"interactions":[20],"with":[21,56,79,178],"other":[22],"molecules,":[23],"example":[25],"the":[26,30,73,76,87,101,104,112,124,128,137,140,144,156,162,169,182,189,205],"hydration":[27],"of":[28,47,59,75,90,103,139,207],"biomolecules,":[29],"has":[32,131],"to":[33,36,39,96,134,154,187],"be":[34,171],"able":[35],"adapt":[37],"itself":[38],"different":[40],"environments.":[41],"this":[43],"end,":[44],"number":[46],"models":[49,113],"have":[50,62],"been":[51,132],"proposed":[52],"that":[53,168],"incorporate":[54],"polarizability":[55],"varying":[57],"degrees":[58,89],"success.":[60],"We":[61,110],"developed":[63],"new":[64],"models,":[66],"flexible":[67],"as":[68,70,153],"well":[69],"rigid,":[71],"on":[72,100,127,136],"basis":[74],"shell":[77,116,129,141],"concept,":[78],"three":[80],"atoms":[81],"and":[82,159,161,192,201,204,209],"an":[83],"extra":[84],"particle":[85,93,130,142],"representing":[86],"electronic":[88],"freedom.":[91],"This":[92],"coupled":[95],"dummy":[98],"position":[99],"bisector":[102],"molecule":[105],"by":[106,198],"harmonic":[108],"spring.":[109],"named":[111],"SW,":[114],"or":[115,174],"models.":[118],"anisotropic":[122],"polarization,":[123],"spring":[125,163],"force":[126],"modified":[133],"depend":[135],"displacement":[138],"in":[143],"coordinate":[146],"frame.":[147],"constructed":[151],"so":[152],"reproduce":[155,188],"vacuum":[157],"dipole":[158],"quadrupole,":[160],"constants":[164],"are":[165,185,211],"chosen":[166],"such":[167],"polarizability,":[170],"it":[172],"isotropic":[173],"anisotropic,":[175],"consistent":[177],"experimental":[179],"data.":[180],"Then":[181],"Lennard-Jones":[183],"parameters":[184],"optimized":[186],"liquid":[190],"energy":[191],"density.":[193],"evaluated":[197],"checking":[199],"liquid-":[200],"gas-phase":[202],"properties,":[203],"influences":[206],"anisotropy":[208],"flexibility":[210],"discussed.":[212]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":7},{"year":2022,"cited_by_count":6},{"year":2021,"cited_by_count":7},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":7},{"year":2018,"cited_by_count":8},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":11},{"year":2015,"cited_by_count":11},{"year":2014,"cited_by_count":6},{"year":2013,"cited_by_count":9},{"year":2012,"cited_by_count":9}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2016-06-24T00:00:00"}
