{"id":"https://openalex.org/W2097564744","doi":"https://doi.org/10.1002/jcc.21927","title":"Molecular dynamics simulation of hydrated DPPC monolayers using charge equilibration force fields","display_name":"Molecular dynamics simulation of hydrated DPPC monolayers using charge equilibration force fields","publication_year":2011,"publication_date":"2011-10-14","ids":{"openalex":"https://openalex.org/W2097564744","doi":"https://doi.org/10.1002/jcc.21927","mag":"2097564744","pmid":"https://pubmed.ncbi.nlm.nih.gov/21997857"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.21927","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.21927","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3488352","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5086439514","display_name":"Timothy R. Lucas","orcid":null},"institutions":[{"id":"https://openalex.org/I86501945","display_name":"University of Delaware","ror":"https://ror.org/01sbq1a82","country_code":"US","type":"education","lineage":["https://openalex.org/I86501945"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Timothy R. Lucas","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware 19716, USA","Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware, 19716, USA"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware 19716, USA","institution_ids":["https://openalex.org/I86501945"]},{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware, 19716, USA","institution_ids":["https://openalex.org/I86501945"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083675748","display_name":"Brad A. Bauer","orcid":null},"institutions":[{"id":"https://openalex.org/I86501945","display_name":"University of Delaware","ror":"https://ror.org/01sbq1a82","country_code":"US","type":"education","lineage":["https://openalex.org/I86501945"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Brad A. Bauer","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware 19716","Department of Chemistry & Biochemistry, University of Delaware, Newark, Delaware 19716"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware 19716","institution_ids":["https://openalex.org/I86501945"]},{"raw_affiliation_string":"Department of Chemistry & Biochemistry, University of Delaware, Newark, Delaware 19716","institution_ids":["https://openalex.org/I86501945"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015847697","display_name":"Joseph E. Davis","orcid":"https://orcid.org/0000-0002-5297-6932"},"institutions":[{"id":"https://openalex.org/I86501945","display_name":"University of Delaware","ror":"https://ror.org/01sbq1a82","country_code":"US","type":"education","lineage":["https://openalex.org/I86501945"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Joseph E. Davis","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware 19716","Department of Chemistry & Biochemistry, University of Delaware, Newark, Delaware 19716"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware 19716","institution_ids":["https://openalex.org/I86501945"]},{"raw_affiliation_string":"Department of Chemistry & Biochemistry, University of Delaware, Newark, Delaware 19716","institution_ids":["https://openalex.org/I86501945"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5065269204","display_name":"Sandeep Patel","orcid":"https://orcid.org/0000-0002-6136-3556"},"institutions":[{"id":"https://openalex.org/I86501945","display_name":"University of Delaware","ror":"https://ror.org/01sbq1a82","country_code":"US","type":"education","lineage":["https://openalex.org/I86501945"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Sandeep Patel","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware 19716","Department of Chemistry & Biochemistry, University of Delaware, Newark, Delaware 19716"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware 19716","institution_ids":["https://openalex.org/I86501945"]},{"raw_affiliation_string":"Department of Chemistry & Biochemistry, University of Delaware, Newark, Delaware 19716","institution_ids":["https://openalex.org/I86501945"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5065269204"],"corresponding_institution_ids":["https://openalex.org/I86501945"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.8795,"has_fulltext":false,"cited_by_count":19,"citation_normalized_percentile":{"value":0.75278709,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"33","issue":"2","first_page":"141","last_page":"152"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9998999834060669,"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"}},"topics":[{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9998999834060669,"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/T10407","display_name":"Lipid Membrane Structure and Behavior","score":0.9988999962806702,"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/T10913","display_name":"Molecular Junctions and Nanostructures","score":0.9979000091552734,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/monolayer","display_name":"Monolayer","score":0.884846568107605},{"id":"https://openalex.org/keywords/water-model","display_name":"Water model","score":0.6976310014724731},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.6881103515625},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6447198390960693},{"id":"https://openalex.org/keywords/surface-tension","display_name":"Surface tension","score":0.6090971231460571},{"id":"https://openalex.org/keywords/intermolecular-force","display_name":"Intermolecular force","score":0.5559555888175964},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.5536655187606812},{"id":"https://openalex.org/keywords/electrostatics","display_name":"Electrostatics","score":0.5418146848678589},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.5377625823020935},{"id":"https://openalex.org/keywords/polarization","display_name":"Polarization (electrochemistry)","score":0.529303789138794},{"id":"https://openalex.org/keywords/surface-charge","display_name":"Surface charge","score":0.4713280498981476},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.45872044563293457},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.27512916922569275},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.21706640720367432},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.17779207229614258},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.12750065326690674},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.07881119847297668}],"concepts":[{"id":"https://openalex.org/C7070889","wikidata":"https://www.wikidata.org/wiki/Q902488","display_name":"Monolayer","level":2,"score":0.884846568107605},{"id":"https://openalex.org/C119049451","wikidata":"https://www.wikidata.org/wiki/Q3318070","display_name":"Water model","level":3,"score":0.6976310014724731},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6881103515625},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6447198390960693},{"id":"https://openalex.org/C8892853","wikidata":"https://www.wikidata.org/wiki/Q170749","display_name":"Surface tension","level":2,"score":0.6090971231460571},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.5559555888175964},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.5536655187606812},{"id":"https://openalex.org/C117626034","wikidata":"https://www.wikidata.org/wiki/Q26336","display_name":"Electrostatics","level":2,"score":0.5418146848678589},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.5377625823020935},{"id":"https://openalex.org/C205049153","wikidata":"https://www.wikidata.org/wiki/Q2698605","display_name":"Polarization (electrochemistry)","level":2,"score":0.529303789138794},{"id":"https://openalex.org/C2780358262","wikidata":"https://www.wikidata.org/wiki/Q1540423","display_name":"Surface charge","level":2,"score":0.4713280498981476},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.45872044563293457},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.27512916922569275},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.21706640720367432},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.17779207229614258},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.12750065326690674},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07881119847297668},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D008567","descriptor_name":"Membranes, Artificial","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008567","descriptor_name":"Membranes, Artificial","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008567","descriptor_name":"Membranes, Artificial","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008567","descriptor_name":"Membranes, Artificial","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008567","descriptor_name":"Membranes, Artificial","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008567","descriptor_name":"Membranes, Artificial","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015060","descriptor_name":"1,2-Dipalmitoylphosphatidylcholine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015060","descriptor_name":"1,2-Dipalmitoylphosphatidylcholine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015060","descriptor_name":"1,2-Dipalmitoylphosphatidylcholine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015060","descriptor_name":"1,2-Dipalmitoylphosphatidylcholine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015060","descriptor_name":"1,2-Dipalmitoylphosphatidylcholine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015060","descriptor_name":"1,2-Dipalmitoylphosphatidylcholine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1002/jcc.21927","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.21927","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},{"id":"pmid:21997857","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/21997857","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,"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":"Journal of computational chemistry","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:3488352","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3488352","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Comput Chem","raw_type":"Text"}],"best_oa_location":{"id":"pmh:oai:pubmedcentral.nih.gov:3488352","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3488352","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Comput Chem","raw_type":"Text"},"sustainable_development_goals":[{"display_name":"Clean water and sanitation","id":"https://metadata.un.org/sdg/6","score":0.8500000238418579}],"awards":[],"funders":[{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":122,"referenced_works":["https://openalex.org/W1508486720","https://openalex.org/W1570819686","https://openalex.org/W1963648327","https://openalex.org/W1963836201","https://openalex.org/W1966867657","https://openalex.org/W1969713544","https://openalex.org/W1970201026","https://openalex.org/W1973424040","https://openalex.org/W1973526181","https://openalex.org/W1975811921","https://openalex.org/W1976178845","https://openalex.org/W1976499671","https://openalex.org/W1980766020","https://openalex.org/W1984356759","https://openalex.org/W1985294501","https://openalex.org/W1985611301","https://openalex.org/W1987249971","https://openalex.org/W1987877181","https://openalex.org/W1988449762","https://openalex.org/W1995229360","https://openalex.org/W1996681113","https://openalex.org/W1998634179","https://openalex.org/W1998702323","https://openalex.org/W1998882900","https://openalex.org/W1999945761","https://openalex.org/W2000207131","https://openalex.org/W2000998941","https://openalex.org/W2003032105","https://openalex.org/W2003157811","https://openalex.org/W2005698765","https://openalex.org/W2006368855","https://openalex.org/W2006912550","https://openalex.org/W2012633735","https://openalex.org/W2020139835","https://openalex.org/W2021125439","https://openalex.org/W2021882008","https://openalex.org/W2022072508","https://openalex.org/W2023256284","https://openalex.org/W2023812284","https://openalex.org/W2024815910","https://openalex.org/W2026310039","https://openalex.org/W2026428297","https://openalex.org/W2026504001","https://openalex.org/W2026551464","https://openalex.org/W2027011134","https://openalex.org/W2028459232","https://openalex.org/W2029255551","https://openalex.org/W2029667189","https://openalex.org/W2031430636","https://openalex.org/W2035098726","https://openalex.org/W2035687084","https://openalex.org/W2035911183","https://openalex.org/W2036193810","https://openalex.org/W2037462822","https://openalex.org/W2038444883","https://openalex.org/W2041638382","https://openalex.org/W2043529199","https://openalex.org/W2046001409","https://openalex.org/W2048117307","https://openalex.org/W2048496209","https://openalex.org/W2049286183","https://openalex.org/W2049709847","https://openalex.org/W2051622977","https://openalex.org/W2051864856","https://openalex.org/W2055154757","https://openalex.org/W2055585899","https://openalex.org/W2055701049","https://openalex.org/W2056244396","https://openalex.org/W2056341143","https://openalex.org/W2056580473","https://openalex.org/W2058644905","https://openalex.org/W2061969981","https://openalex.org/W2063667373","https://openalex.org/W2063824521","https://openalex.org/W2066414494","https://openalex.org/W2066750067","https://openalex.org/W2067174909","https://openalex.org/W2067319108","https://openalex.org/W2067935997","https://openalex.org/W2070677527","https://openalex.org/W2073357661","https://openalex.org/W2073755542","https://openalex.org/W2076591604","https://openalex.org/W2079372760","https://openalex.org/W2080042107","https://openalex.org/W2081545597","https://openalex.org/W2085537085","https://openalex.org/W2085859531","https://openalex.org/W2088363546","https://openalex.org/W2088409920","https://openalex.org/W2091240944","https://openalex.org/W2092735708","https://openalex.org/W2094622178","https://openalex.org/W2106851408","https://openalex.org/W2110651918","https://openalex.org/W2112769274","https://openalex.org/W2114468256","https://openalex.org/W2119267663","https://openalex.org/W2121752194","https://openalex.org/W2121807492","https://openalex.org/W2122187054","https://openalex.org/W2122424876","https://openalex.org/W2123746949","https://openalex.org/W2125938217","https://openalex.org/W2127523627","https://openalex.org/W2130081721","https://openalex.org/W2132905138","https://openalex.org/W2134664531","https://openalex.org/W2149628585","https://openalex.org/W2152270594","https://openalex.org/W2153654642","https://openalex.org/W2155195157","https://openalex.org/W2156374532","https://openalex.org/W2156835500","https://openalex.org/W2162166182","https://openalex.org/W2162850330","https://openalex.org/W2170006871","https://openalex.org/W2172229949","https://openalex.org/W2331727781","https://openalex.org/W2515184929","https://openalex.org/W3104017686","https://openalex.org/W4234347480"],"related_works":["https://openalex.org/W2105451663","https://openalex.org/W4200530443","https://openalex.org/W1967532320","https://openalex.org/W2583256450","https://openalex.org/W2170876386","https://openalex.org/W1976298981","https://openalex.org/W2082222214","https://openalex.org/W2050281607","https://openalex.org/W3116254766","https://openalex.org/W2312858532"],"abstract_inverted_index":{"We":[0],"present":[1],"results":[2,115,168],"of":[3,7,28,62,91,116,129,149],"molecular":[4],"dynamics":[5],"simulations":[6,107,117],"a":[8,25,119,160],"model":[9,158,163],"DPPC-water":[10,74],"monolayer":[11,40,75,106],"using":[12,108],"charge":[13,156],"equilibration":[14,157],"(CHEQ)":[15],"force":[16,111,141],"fields,":[17],"which":[18],"explicitly":[19,171],"account":[20],"for":[21,66,72,164],"electronic":[22],"polarization":[23,173],"in":[24,83,178,182],"classical":[26],"treatment":[27],"intermolecular":[29],"interactions.":[30],"The":[31,69,113],"surface":[32,44,70,95],"pressure,":[33],"determined":[34,89],"as":[35],"the":[36,39,59,73,87,101,125,138,146,155,166],"difference":[37,122],"between":[38],"and":[41],"pure":[42,126],"water":[43],"tensions":[45],"at":[46],"323":[47],"K,":[48],"is":[49,76,97,159],"predicted":[50,77],"to":[51,78,124,137,151],"be":[52,79],"22.92":[53],"\u00b11.29":[54],"dyne/cm,":[55,82],"just":[56],"slightly":[57],"below":[58],"broad":[60],"range":[61,148],"experimental":[63,147],"values":[64],"reported":[65],"this":[67],"system.":[68],"tension":[71,96],"42.35":[80],"\u00b11.16":[81],"close":[84],"agreement":[85],"with":[86,100],"experimentally":[88],"value":[90,102],"40.9":[92],"dyne/cm.":[93],"This":[94],"also":[98],"consistent":[99],"obtained":[103],"from":[104],"DPPC":[105],"state-of-the-art":[109],"nonpolarizable":[110],"fields.":[112],"current":[114,167],"predict":[118],"monolayer-water":[120],"potential":[121],"relative":[123],"water-air":[127],"interface":[128],"0.64":[130],"\u00b10.02":[131],"Volts,":[132],"an":[133],"improved":[134],"prediction":[135],"compared":[136],"fixed-charge":[139],"CHARMM27":[140],"field,":[142],"yet":[143],"still":[144],"overestimating":[145],"0.3":[150],"0.45":[152],"Volts.":[153],"As":[154],"purely":[161],"charge-based":[162],"polarization,":[165],"suggest":[169],"that":[170],"modeled":[172],"effects":[174],"can":[175],"offer":[176],"improvements":[177],"describing":[179],"interfacial":[180],"electrostatics":[181],"such":[183],"systems.":[184]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":3}],"updated_date":"2026-04-21T08:09:41.155169","created_date":"2025-10-10T00:00:00"}
