{"id":"https://openalex.org/W1992578799","doi":"https://doi.org/10.1021/ci2000192","title":"Anisotropic Solvent Model of the Lipid Bilayer. 1. Parameterization of Long-Range Electrostatics and First Solvation Shell Effects","display_name":"Anisotropic Solvent Model of the Lipid Bilayer. 1. Parameterization of Long-Range Electrostatics and First Solvation Shell Effects","publication_year":2011,"publication_date":"2011-03-25","ids":{"openalex":"https://openalex.org/W1992578799","doi":"https://doi.org/10.1021/ci2000192","mag":"1992578799","pmid":"https://pubmed.ncbi.nlm.nih.gov/21438609"},"language":"en","primary_location":{"id":"doi:10.1021/ci2000192","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci2000192","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","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/A5056114039","display_name":"Andrei L. Lomize","orcid":"https://orcid.org/0000-0002-3044-7597"},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan\u2013Ann Arbor","ror":"https://ror.org/00jmfr291","country_code":"US","type":"education","lineage":["https://openalex.org/I27837315"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Andrei L. Lomize","raw_affiliation_strings":["Department of Medicinal Chemistry, College of Pharmacy, University of Michigan, 428 Church St., Ann Arbor, Michigan 48109-1065, United States"],"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, College of Pharmacy, University of Michigan, 428 Church St., Ann Arbor, Michigan 48109-1065, United States","institution_ids":["https://openalex.org/I27837315"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006189599","display_name":"Irina D. Pogozheva","orcid":"https://orcid.org/0000-0002-3024-9574"},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan\u2013Ann Arbor","ror":"https://ror.org/00jmfr291","country_code":"US","type":"education","lineage":["https://openalex.org/I27837315"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Irina D. Pogozheva","raw_affiliation_strings":["Department of Medicinal Chemistry, College of Pharmacy, University of Michigan, 428 Church St., Ann Arbor, Michigan 48109-1065, United States","Department of Medicinal Chemistry, College of Pharmacy, University of Michigan, 428 Church St., Ann Arbor,#R#Michigan 48109-1065, United States"],"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, College of Pharmacy, University of Michigan, 428 Church St., Ann Arbor, Michigan 48109-1065, United States","institution_ids":["https://openalex.org/I27837315"]},{"raw_affiliation_string":"Department of Medicinal Chemistry, College of Pharmacy, University of Michigan, 428 Church St., Ann Arbor,#R#Michigan 48109-1065, United States","institution_ids":["https://openalex.org/I27837315"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5079002496","display_name":"Henry I. Mosberg","orcid":"https://orcid.org/0000-0002-4107-8870"},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan\u2013Ann Arbor","ror":"https://ror.org/00jmfr291","country_code":"US","type":"education","lineage":["https://openalex.org/I27837315"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Henry I. Mosberg","raw_affiliation_strings":["Department of Medicinal Chemistry, College of Pharmacy, University of Michigan, 428 Church St., Ann Arbor, Michigan 48109-1065, United States","Department of Medicinal Chemistry, College of Pharmacy, University of Michigan, 428 Church St., Ann Arbor,#R#Michigan 48109-1065, United States"],"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, College of Pharmacy, University of Michigan, 428 Church St., Ann Arbor, Michigan 48109-1065, United States","institution_ids":["https://openalex.org/I27837315"]},{"raw_affiliation_string":"Department of Medicinal Chemistry, College of Pharmacy, University of Michigan, 428 Church St., Ann Arbor,#R#Michigan 48109-1065, United States","institution_ids":["https://openalex.org/I27837315"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5056114039"],"corresponding_institution_ids":["https://openalex.org/I27837315"],"apc_list":null,"apc_paid":null,"fwci":3.4908,"has_fulltext":false,"cited_by_count":39,"citation_normalized_percentile":{"value":0.92713078,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"51","issue":"4","first_page":"918","last_page":"929"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9995999932289124,"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":0.9995999932289124,"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/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.9979000091552734,"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/T10407","display_name":"Lipid Membrane Structure and Behavior","score":0.9958999752998352,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.9136319160461426},{"id":"https://openalex.org/keywords/solvation-shell","display_name":"Solvation shell","score":0.8239268064498901},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.680696427822113},{"id":"https://openalex.org/keywords/electrostatics","display_name":"Electrostatics","score":0.6044442653656006},{"id":"https://openalex.org/keywords/polarizability","display_name":"Polarizability","score":0.561622679233551},{"id":"https://openalex.org/keywords/implicit-solvation","display_name":"Implicit solvation","score":0.5356025099754333},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.5276134014129639},{"id":"https://openalex.org/keywords/dipole","display_name":"Dipole","score":0.48232337832450867},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.46051254868507385},{"id":"https://openalex.org/keywords/ion","display_name":"Ion","score":0.4456018805503845},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.43373435735702515},{"id":"https://openalex.org/keywords/dielectric","display_name":"Dielectric","score":0.4247204661369324},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3614059090614319},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.3446500301361084},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.19028544425964355},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.13251963257789612}],"concepts":[{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.9136319160461426},{"id":"https://openalex.org/C149823470","wikidata":"https://www.wikidata.org/wiki/Q1088326","display_name":"Solvation shell","level":4,"score":0.8239268064498901},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.680696427822113},{"id":"https://openalex.org/C117626034","wikidata":"https://www.wikidata.org/wiki/Q26336","display_name":"Electrostatics","level":2,"score":0.6044442653656006},{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.561622679233551},{"id":"https://openalex.org/C64147673","wikidata":"https://www.wikidata.org/wiki/Q6007318","display_name":"Implicit solvation","level":4,"score":0.5356025099754333},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.5276134014129639},{"id":"https://openalex.org/C173523689","wikidata":"https://www.wikidata.org/wiki/Q215589","display_name":"Dipole","level":2,"score":0.48232337832450867},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.46051254868507385},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.4456018805503845},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.43373435735702515},{"id":"https://openalex.org/C133386390","wikidata":"https://www.wikidata.org/wiki/Q184996","display_name":"Dielectric","level":2,"score":0.4247204661369324},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3614059090614319},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3446500301361084},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.19028544425964355},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.13251963257789612},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004735","descriptor_name":"Energy Transfer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004735","descriptor_name":"Energy Transfer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004735","descriptor_name":"Energy Transfer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004735","descriptor_name":"Energy Transfer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004735","descriptor_name":"Energy Transfer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008051","descriptor_name":"Lipid Bilayers","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008051","descriptor_name":"Lipid Bilayers","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008051","descriptor_name":"Lipid Bilayers","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008051","descriptor_name":"Lipid Bilayers","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008051","descriptor_name":"Lipid Bilayers","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008962","descriptor_name":"Models, Theoretical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008962","descriptor_name":"Models, Theoretical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008962","descriptor_name":"Models, Theoretical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008962","descriptor_name":"Models, Theoretical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008962","descriptor_name":"Models, Theoretical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","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":"D013816","descriptor_name":"Thermodynamics","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":"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":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":"D016880","descriptor_name":"Anisotropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016880","descriptor_name":"Anisotropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016880","descriptor_name":"Anisotropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016880","descriptor_name":"Anisotropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016880","descriptor_name":"Anisotropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D046911","descriptor_name":"Macromolecular Substances","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D046911","descriptor_name":"Macromolecular Substances","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D046911","descriptor_name":"Macromolecular Substances","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D046911","descriptor_name":"Macromolecular Substances","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D046911","descriptor_name":"Macromolecular Substances","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci2000192","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci2000192","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:21438609","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/21438609","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 chemical information and modeling","raw_type":null},{"id":"pmh:oai:europepmc.org:2339279","is_oa":false,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3089899","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","score":0.7799999713897705,"id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":109,"referenced_works":["https://openalex.org/W370342282","https://openalex.org/W1509739650","https://openalex.org/W1534242750","https://openalex.org/W1560318808","https://openalex.org/W1600008003","https://openalex.org/W1679872389","https://openalex.org/W1892118911","https://openalex.org/W1923942431","https://openalex.org/W1963737263","https://openalex.org/W1969847979","https://openalex.org/W1970393695","https://openalex.org/W1971209681","https://openalex.org/W1972428141","https://openalex.org/W1973448046","https://openalex.org/W1975676801","https://openalex.org/W1976039865","https://openalex.org/W1976766429","https://openalex.org/W1985809361","https://openalex.org/W1986054601","https://openalex.org/W1988821199","https://openalex.org/W1988883534","https://openalex.org/W1989396696","https://openalex.org/W1991407910","https://openalex.org/W1992898765","https://openalex.org/W1995994436","https://openalex.org/W1999000343","https://openalex.org/W2002674561","https://openalex.org/W2005141961","https://openalex.org/W2006116673","https://openalex.org/W2006880135","https://openalex.org/W2008935624","https://openalex.org/W2010884302","https://openalex.org/W2012302167","https://openalex.org/W2013771740","https://openalex.org/W2014588856","https://openalex.org/W2014687621","https://openalex.org/W2015810841","https://openalex.org/W2017693902","https://openalex.org/W2017744447","https://openalex.org/W2020845535","https://openalex.org/W2021966802","https://openalex.org/W2022227682","https://openalex.org/W2022390941","https://openalex.org/W2022748695","https://openalex.org/W2022957386","https://openalex.org/W2025786467","https://openalex.org/W2026467865","https://openalex.org/W2027978582","https://openalex.org/W2036162082","https://openalex.org/W2036275757","https://openalex.org/W2037336005","https://openalex.org/W2037487020","https://openalex.org/W2039129312","https://openalex.org/W2040743161","https://openalex.org/W2043429268","https://openalex.org/W2045782971","https://openalex.org/W2047799784","https://openalex.org/W2049688388","https://openalex.org/W2050619036","https://openalex.org/W2060055736","https://openalex.org/W2061026826","https://openalex.org/W2061776255","https://openalex.org/W2063548822","https://openalex.org/W2065114648","https://openalex.org/W2065216794","https://openalex.org/W2066750067","https://openalex.org/W2067543159","https://openalex.org/W2070577539","https://openalex.org/W2071535264","https://openalex.org/W2073357661","https://openalex.org/W2075328730","https://openalex.org/W2075369230","https://openalex.org/W2078061982","https://openalex.org/W2078126071","https://openalex.org/W2081281605","https://openalex.org/W2081685848","https://openalex.org/W2086747619","https://openalex.org/W2087979964","https://openalex.org/W2091241149","https://openalex.org/W2097501972","https://openalex.org/W2097775366","https://openalex.org/W2098376669","https://openalex.org/W2098869495","https://openalex.org/W2109663105","https://openalex.org/W2109680389","https://openalex.org/W2114370367","https://openalex.org/W2123537868","https://openalex.org/W2124996496","https://openalex.org/W2127922494","https://openalex.org/W2128245586","https://openalex.org/W2128852502","https://openalex.org/W2136885128","https://openalex.org/W2139577233","https://openalex.org/W2145020089","https://openalex.org/W2147796031","https://openalex.org/W2152440268","https://openalex.org/W2156835500","https://openalex.org/W2159010139","https://openalex.org/W2162768333","https://openalex.org/W2163763334","https://openalex.org/W2164229574","https://openalex.org/W2171742422","https://openalex.org/W2210386151","https://openalex.org/W2317327874","https://openalex.org/W2528469474","https://openalex.org/W2955729558","https://openalex.org/W3004720091","https://openalex.org/W3081007427","https://openalex.org/W4255311065"],"related_works":["https://openalex.org/W3012401792","https://openalex.org/W2086841419","https://openalex.org/W2498829061","https://openalex.org/W2015520136","https://openalex.org/W1991065983","https://openalex.org/W1976592873","https://openalex.org/W2314532442","https://openalex.org/W2604894941","https://openalex.org/W2315651025","https://openalex.org/W1985550476"],"abstract_inverted_index":{"A":[0],"new":[1],"implicit":[2],"solvation":[3,35,54,75,96,166],"model":[4,185],"was":[5,27,46,64],"developed":[6],"for":[7,57,78,87,132,154,160,173,189],"calculating":[8],"free":[9],"energies":[10,122],"of":[11,13,32,69,95,114,144,151,158,183,191],"transfer":[12,25,121],"molecules":[14,80],"from":[15,123],"water":[16],"to":[17,48,127],"any":[18],"solvent":[19,49],"with":[20],"defined":[21],"bulk":[22],"properties.":[23],"The":[24,43,61,89,129,163,178],"energy":[26,37,145,168],"calculated":[28],"as":[29,66,197],"a":[30,67,83],"sum":[31],"the":[33,39,148,170,184],"first":[34,44,165],"shell":[36,167],"and":[38,53,73,99,108,111,135,139,157,180],"long-range":[40,171],"electrostatic":[41,62],"contribution.":[42],"term":[45,63],"proportional":[47],"accessible":[50],"surface":[51],"area":[52],"parameters":[55,97],"(\u03c3(i))":[56],"different":[58],"atom":[59],"types.":[60],"computed":[65],"product":[68],"group":[70],"dipole":[71],"moments":[72],"dipolar":[74],"parameter":[76,106],"(\u03b7)":[77],"neutral":[79,133],"or":[81],"using":[82,118],"modified":[84],"Born":[85],"equation":[86],"ions.":[88,177],"regression":[90],"coefficients":[91],"in":[92,193],"linear":[93],"dependencies":[94],"\u03c3(i)":[98],"\u03b7":[100],"on":[101],"dielectric":[102],"constant,":[103],"solvatochromic":[104],"polarizability":[105],"\u03c0*,":[107],"hydrogen-bonding":[109,159],"donor":[110],"acceptor":[112],"capacities":[113],"solvents":[115,126],"were":[116,137],"optimized":[117],"1269":[119],"experimental":[120],"19":[124],"organic":[125],"water.":[128],"root-mean-square":[130],"errors":[131],"compounds":[134,175],"ions":[136],"0.82":[138],"1.61":[140],"kcal/mol,":[141],"respectively.":[142],"Quantification":[143],"components":[146],"demonstrates":[147],"dominant":[149],"roles":[150],"hydrophobic":[152],"effect":[153],"nonpolar":[155],"atoms":[156],"polar":[161],"atoms.":[162],"estimated":[164],"outweighs":[169],"electrostatics":[172],"most":[174],"including":[176],"simplicity":[179],"computational":[181],"efficiency":[182],"allows":[186],"its":[187],"application":[188],"modeling":[190],"macromolecules":[192],"anisotropic":[194],"environments,":[195],"such":[196],"biological":[198],"membranes.":[199]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":9},{"year":2013,"cited_by_count":5},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}