{"id":"https://openalex.org/W2051543023","doi":"https://doi.org/10.1007/bf00173467","title":"The inclusion of electrostatic hydration energies in molecular mechanics calculations","display_name":"The inclusion of electrostatic hydration energies in molecular mechanics calculations","publication_year":1991,"publication_date":"1991-02-01","ids":{"openalex":"https://openalex.org/W2051543023","doi":"https://doi.org/10.1007/bf00173467","mag":"2051543023","pmid":"https://pubmed.ncbi.nlm.nih.gov/2072125"},"language":"en","primary_location":{"id":"doi:10.1007/bf00173467","is_oa":false,"landing_page_url":"https://doi.org/10.1007/bf00173467","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","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/A5049982297","display_name":"Michael K. Gilson","orcid":"https://orcid.org/0000-0002-3375-1738"},"institutions":[{"id":"https://openalex.org/I78577930","display_name":"Columbia University","ror":"https://ror.org/00hj8s172","country_code":"US","type":"education","lineage":["https://openalex.org/I78577930"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"MichaelK. Gilson","raw_affiliation_strings":["Department of Biochemistry and Molecular Biophysics, Columbia University, New York, NY 10032","Department of Biochemistry and Molecular Biophysics, Columbia University, New York, U.S.A"],"affiliations":[{"raw_affiliation_string":"Department of Biochemistry and Molecular Biophysics, Columbia University, New York, NY 10032","institution_ids":["https://openalex.org/I78577930"]},{"raw_affiliation_string":"Department of Biochemistry and Molecular Biophysics, Columbia University, New York, U.S.A","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5036654109","display_name":"Barry Honig","orcid":"https://orcid.org/0000-0002-1835-1031"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Barry Honig","raw_affiliation_strings":["Department of Biochemistry and Molecular Biophysics, Columbia University, 630 West 168th Street, 10032, New York, NY, U.S.A","Department of Biochemistry and Molecular Biophysics, Columbia University, New York, U.S.A"],"affiliations":[{"raw_affiliation_string":"Department of Biochemistry and Molecular Biophysics, Columbia University, 630 West 168th Street, 10032, New York, NY, U.S.A","institution_ids":[]},{"raw_affiliation_string":"Department of Biochemistry and Molecular Biophysics, Columbia University, New York, U.S.A","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5049982297"],"corresponding_institution_ids":["https://openalex.org/I78577930"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":1.9754,"has_fulltext":false,"cited_by_count":116,"citation_normalized_percentile":{"value":0.86816758,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"5","issue":"1","first_page":"5","last_page":"20"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9998000264167786,"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":0.9998000264167786,"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":0.9997000098228455,"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.996999979019165,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/molecular-mechanics","display_name":"Molecular mechanics","score":0.7390773296356201},{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.6945503950119019},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.6699150204658508},{"id":"https://openalex.org/keywords/poisson\u2013boltzmann-equation","display_name":"Poisson\u2013Boltzmann equation","score":0.4825831949710846},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4711923599243164},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.45792990922927856},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.45397189259529114},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.41282302141189575},{"id":"https://openalex.org/keywords/solvent","display_name":"Solvent","score":0.39379018545150757},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3891146183013916},{"id":"https://openalex.org/keywords/classical-mechanics","display_name":"Classical mechanics","score":0.37073206901550293},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.34424084424972534},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.18402841687202454},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.14159071445465088},{"id":"https://openalex.org/keywords/ion","display_name":"Ion","score":0.08626571297645569}],"concepts":[{"id":"https://openalex.org/C25057246","wikidata":"https://www.wikidata.org/wiki/Q1344441","display_name":"Molecular mechanics","level":3,"score":0.7390773296356201},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.6945503950119019},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.6699150204658508},{"id":"https://openalex.org/C109757611","wikidata":"https://www.wikidata.org/wiki/Q901009","display_name":"Poisson\u2013Boltzmann equation","level":3,"score":0.4825831949710846},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4711923599243164},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.45792990922927856},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.45397189259529114},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.41282302141189575},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.39379018545150757},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3891146183013916},{"id":"https://openalex.org/C74650414","wikidata":"https://www.wikidata.org/wiki/Q11397","display_name":"Classical mechanics","level":1,"score":0.37073206901550293},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.34424084424972534},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.18402841687202454},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.14159071445465088},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.08626571297645569},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/bf00173467","is_oa":false,"landing_page_url":"https://doi.org/10.1007/bf00173467","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:2072125","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/2072125","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 computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.5899999737739563,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"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":22,"referenced_works":["https://openalex.org/W1535631466","https://openalex.org/W1597577535","https://openalex.org/W1966041739","https://openalex.org/W1975342566","https://openalex.org/W1979234818","https://openalex.org/W1997639796","https://openalex.org/W2010849549","https://openalex.org/W2037018193","https://openalex.org/W2039616336","https://openalex.org/W2050932741","https://openalex.org/W2053649896","https://openalex.org/W2063753591","https://openalex.org/W2085322299","https://openalex.org/W2089381991","https://openalex.org/W2092002806","https://openalex.org/W2108508060","https://openalex.org/W2125323855","https://openalex.org/W2138061104","https://openalex.org/W2144112248","https://openalex.org/W2146686098","https://openalex.org/W2156076210","https://openalex.org/W2177655263"],"related_works":["https://openalex.org/W3175840220","https://openalex.org/W2007369531","https://openalex.org/W2049601662","https://openalex.org/W1996733108","https://openalex.org/W1989505723","https://openalex.org/W1988279278","https://openalex.org/W3127534742","https://openalex.org/W2182607276","https://openalex.org/W2108350266","https://openalex.org/W2000096903"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":5},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":3}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}