{"id":"https://openalex.org/W2020055269","doi":"https://doi.org/10.1021/ci500301s","title":"Ligand\u2013Receptor Affinities Computed by an Adapted Linear Interaction Model for Continuum Electrostatics and by Protein Conformational Averaging","display_name":"Ligand\u2013Receptor Affinities Computed by an Adapted Linear Interaction Model for Continuum Electrostatics and by Protein Conformational Averaging","publication_year":2014,"publication_date":"2014-07-30","ids":{"openalex":"https://openalex.org/W2020055269","doi":"https://doi.org/10.1021/ci500301s","mag":"2020055269","pmid":"https://pubmed.ncbi.nlm.nih.gov/25076043"},"language":"en","primary_location":{"id":"doi:10.1021/ci500301s","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500301s","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":true,"oa_status":"green","oa_url":"http://doi.org/10.1021/ci500301s","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5062208541","display_name":"Ariane Nunes\u2010Alves","orcid":"https://orcid.org/0000-0002-5488-4732"},"institutions":[{"id":"https://openalex.org/I17974374","display_name":"Universidade de S\u00e3o Paulo","ror":"https://ror.org/036rp1748","country_code":"BR","type":"education","lineage":["https://openalex.org/I17974374"]}],"countries":["BR"],"is_corresponding":true,"raw_author_name":"Ariane Nunes-Alves","raw_affiliation_strings":["Department of Biochemistry, Instituto de Qu\u00edmica, Universidade de S\u00e3o Paulo, Av. Prof. Lineu Prestes 748, 05508-900, S\u00e3o Paulo, SP, Brazil"],"affiliations":[{"raw_affiliation_string":"Department of Biochemistry, Instituto de Qu\u00edmica, Universidade de S\u00e3o Paulo, Av. Prof. Lineu Prestes 748, 05508-900, S\u00e3o Paulo, SP, Brazil","institution_ids":["https://openalex.org/I17974374"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5002609699","display_name":"Guilherme M. Arantes","orcid":"https://orcid.org/0000-0001-5356-7703"},"institutions":[{"id":"https://openalex.org/I17974374","display_name":"Universidade de S\u00e3o Paulo","ror":"https://ror.org/036rp1748","country_code":"BR","type":"education","lineage":["https://openalex.org/I17974374"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Guilherme Menegon Arantes","raw_affiliation_strings":["Department of Biochemistry, Instituto de Qu\u00edmica, Universidade de S\u00e3o Paulo, Av. Prof. Lineu Prestes 748, 05508-900, S\u00e3o Paulo, SP, Brazil"],"affiliations":[{"raw_affiliation_string":"Department of Biochemistry, Instituto de Qu\u00edmica, Universidade de S\u00e3o Paulo, Av. Prof. Lineu Prestes 748, 05508-900, S\u00e3o Paulo, SP, Brazil","institution_ids":["https://openalex.org/I17974374"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5062208541"],"corresponding_institution_ids":["https://openalex.org/I17974374"],"apc_list":null,"apc_paid":null,"fwci":1.8403,"has_fulltext":false,"cited_by_count":29,"citation_normalized_percentile":{"value":0.85100649,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"54","issue":"8","first_page":"2309","last_page":"2319"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9990000128746033,"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":0.9983999729156494,"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/affinities","display_name":"Affinities","score":0.700204610824585},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.5798823237419128},{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.5691940188407898},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4934653341770172},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.472099244594574},{"id":"https://openalex.org/keywords/interaction-energy","display_name":"Interaction energy","score":0.44869494438171387},{"id":"https://openalex.org/keywords/protein-ligand","display_name":"Protein ligand","score":0.44402697682380676},{"id":"https://openalex.org/keywords/electrostatics","display_name":"Electrostatics","score":0.428706556558609},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.382079541683197},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.335565984249115},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.30272698402404785},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.2892083525657654},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.23037061095237732},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2303527295589447},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.11745494604110718},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.1047515869140625}],"concepts":[{"id":"https://openalex.org/C2780283098","wikidata":"https://www.wikidata.org/wiki/Q4688960","display_name":"Affinities","level":2,"score":0.700204610824585},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.5798823237419128},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.5691940188407898},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4934653341770172},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.472099244594574},{"id":"https://openalex.org/C22499117","wikidata":"https://www.wikidata.org/wiki/Q2253702","display_name":"Interaction energy","level":3,"score":0.44869494438171387},{"id":"https://openalex.org/C109095088","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Protein ligand","level":2,"score":0.44402697682380676},{"id":"https://openalex.org/C117626034","wikidata":"https://www.wikidata.org/wiki/Q26336","display_name":"Electrostatics","level":2,"score":0.428706556558609},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.382079541683197},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.335565984249115},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.30272698402404785},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.2892083525657654},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.23037061095237732},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2303527295589447},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.11745494604110718},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.1047515869140625},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009113","descriptor_name":"Muramidase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009113","descriptor_name":"Muramidase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009113","descriptor_name":"Muramidase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","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":"D015497","descriptor_name":"HIV-1","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D015497","descriptor_name":"HIV-1","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D015497","descriptor_name":"HIV-1","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D015497","descriptor_name":"HIV-1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015497","descriptor_name":"HIV-1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015497","descriptor_name":"HIV-1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D016014","descriptor_name":"Linear Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016014","descriptor_name":"Linear Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016014","descriptor_name":"Linear Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017122","descriptor_name":"Bacteriophage T4","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D017122","descriptor_name":"Bacteriophage T4","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D017122","descriptor_name":"Bacteriophage T4","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D017122","descriptor_name":"Bacteriophage T4","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017122","descriptor_name":"Bacteriophage T4","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017122","descriptor_name":"Bacteriophage T4","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017433","descriptor_name":"Protein Structure, Secondary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017433","descriptor_name":"Protein Structure, Secondary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017433","descriptor_name":"Protein Structure, Secondary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017434","descriptor_name":"Protein Structure, Tertiary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017434","descriptor_name":"Protein Structure, Tertiary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017434","descriptor_name":"Protein Structure, Tertiary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054303","descriptor_name":"HIV Reverse Transcriptase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054303","descriptor_name":"HIV Reverse Transcriptase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054303","descriptor_name":"HIV Reverse Transcriptase","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D058570","descriptor_name":"TOR Serine-Threonine Kinases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D058570","descriptor_name":"TOR Serine-Threonine Kinases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D058570","descriptor_name":"TOR Serine-Threonine Kinases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci500301s","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500301s","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:25076043","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25076043","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:002503381","is_oa":true,"landing_page_url":"http://doi.org/10.1021/ci500301s","pdf_url":null,"source":{"id":"https://openalex.org/S4306402641","display_name":"LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Cient\u00edficas)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4383465926","host_organization_name":"LA Referencia","host_organization_lineage":["https://openalex.org/I4383465926"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"reponame:Reposit\u00f3rio Institucional da USP (Biblioteca Digital da Produ\u00e7\u00e3o Intelectual)","raw_type":"info:eu-repo/semantics/publishedVersion"}],"best_oa_location":{"id":"pmh:002503381","is_oa":true,"landing_page_url":"http://doi.org/10.1021/ci500301s","pdf_url":null,"source":{"id":"https://openalex.org/S4306402641","display_name":"LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Cient\u00edficas)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4383465926","host_organization_name":"LA Referencia","host_organization_lineage":["https://openalex.org/I4383465926"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"reponame:Reposit\u00f3rio Institucional da USP (Biblioteca Digital da Produ\u00e7\u00e3o Intelectual)","raw_type":"info:eu-repo/semantics/publishedVersion"},"sustainable_development_goals":[{"display_name":"Peace, Justice and strong institutions","score":0.6200000047683716,"id":"https://metadata.un.org/sdg/16"}],"awards":[{"id":"https://openalex.org/G4129656001","display_name":null,"funder_award_id":"11/04354-6","funder_id":"https://openalex.org/F4320320997","funder_display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo"},{"id":"https://openalex.org/G8668561163","display_name":null,"funder_award_id":"12/02501-4","funder_id":"https://openalex.org/F4320320997","funder_display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo"},{"id":"https://openalex.org/G98726831","display_name":null,"funder_award_id":"141950/2013-7","funder_id":"https://openalex.org/F4320322025","funder_display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico"}],"funders":[{"id":"https://openalex.org/F4320320997","display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo","ror":"https://ror.org/02ddkpn78"},{"id":"https://openalex.org/F4320322025","display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","ror":"https://ror.org/03swz6y49"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":91,"referenced_works":["https://openalex.org/W1507197149","https://openalex.org/W1573009101","https://openalex.org/W1963697504","https://openalex.org/W1965762256","https://openalex.org/W1971062326","https://openalex.org/W1976954241","https://openalex.org/W1977376049","https://openalex.org/W1977933611","https://openalex.org/W1978177900","https://openalex.org/W1980285986","https://openalex.org/W1983228283","https://openalex.org/W1986240377","https://openalex.org/W1995842593","https://openalex.org/W2001150554","https://openalex.org/W2005822853","https://openalex.org/W2007176915","https://openalex.org/W2008130105","https://openalex.org/W2008535813","https://openalex.org/W2013829952","https://openalex.org/W2015948558","https://openalex.org/W2016500278","https://openalex.org/W2020446183","https://openalex.org/W2024553805","https://openalex.org/W2026076714","https://openalex.org/W2026141986","https://openalex.org/W2027052763","https://openalex.org/W2028135660","https://openalex.org/W2028663708","https://openalex.org/W2033495141","https://openalex.org/W2036250557","https://openalex.org/W2043383571","https://openalex.org/W2045098692","https://openalex.org/W2045193453","https://openalex.org/W2047730466","https://openalex.org/W2047840793","https://openalex.org/W2048524630","https://openalex.org/W2049475242","https://openalex.org/W2050273205","https://openalex.org/W2050774715","https://openalex.org/W2051381895","https://openalex.org/W2053759741","https://openalex.org/W2054111774","https://openalex.org/W2057477511","https://openalex.org/W2057846043","https://openalex.org/W2059890035","https://openalex.org/W2064476496","https://openalex.org/W2066583787","https://openalex.org/W2067174909","https://openalex.org/W2067455153","https://openalex.org/W2067669378","https://openalex.org/W2070269112","https://openalex.org/W2070753604","https://openalex.org/W2075020622","https://openalex.org/W2075036493","https://openalex.org/W2077973224","https://openalex.org/W2078363230","https://openalex.org/W2081693079","https://openalex.org/W2091049106","https://openalex.org/W2093024398","https://openalex.org/W2094292598","https://openalex.org/W2105742362","https://openalex.org/W2107019475","https://openalex.org/W2108695135","https://openalex.org/W2110560814","https://openalex.org/W2115256962","https://openalex.org/W2117620409","https://openalex.org/W2120138074","https://openalex.org/W2120551199","https://openalex.org/W2120898782","https://openalex.org/W2122199548","https://openalex.org/W2127290087","https://openalex.org/W2128494768","https://openalex.org/W2128572087","https://openalex.org/W2131288855","https://openalex.org/W2134967712","https://openalex.org/W2135817448","https://openalex.org/W2138015848","https://openalex.org/W2142378389","https://openalex.org/W2143422060","https://openalex.org/W2146783323","https://openalex.org/W2151020862","https://openalex.org/W2152964937","https://openalex.org/W2156016724","https://openalex.org/W2160544821","https://openalex.org/W2161787349","https://openalex.org/W2164270482","https://openalex.org/W2165526004","https://openalex.org/W2169678694","https://openalex.org/W2618338767","https://openalex.org/W3101074940","https://openalex.org/W4229954146"],"related_works":["https://openalex.org/W4241081643","https://openalex.org/W1974414168","https://openalex.org/W46963615","https://openalex.org/W4224005762","https://openalex.org/W2083763849","https://openalex.org/W935462650","https://openalex.org/W2367179472","https://openalex.org/W2099505367","https://openalex.org/W2996825126","https://openalex.org/W2970456185"],"abstract_inverted_index":{"Accurate":[0],"calculations":[1],"of":[2,30,61,99,123,163,167],"free":[3,63,91],"energies":[4],"involved":[5],"in":[6,58,85],"small-molecule":[7],"binding":[8,40,62,81,90,144],"to":[9,22,34,41,87,120,171],"a":[10,27,42,68,96,129],"receptor":[11,174],"are":[12,49],"challenging.":[13],"Interactions":[14],"between":[15,142],"ligand,":[16],"receptor,":[17],"and":[18,26,80,109,117,133,146,154,166],"solvent":[19],"molecules":[20],"have":[21,54],"be":[23,35,160],"described":[24],"precisely,":[25],"large":[28],"number":[29],"conformational":[31,131],"microstates":[32],"has":[33,105],"sampled,":[36],"particularly":[37],"for":[38,72,95],"ligand":[39,79,89,115],"flexible":[43],"protein.":[44],"Linear":[45],"interaction":[46,70,152],"energy":[47,140],"models":[48],"computationally":[50],"efficient":[51],"methods":[52],"that":[53,102,135],"found":[55],"considerable":[56],"success":[57],"the":[59,103,155,168,173],"prediction":[60],"energies.":[64,92],"Here,":[65],"we":[66],"parametrize":[67],"linear":[69,151],"model":[71,104,153],"implicit":[73,114],"solvation":[74],"with":[75],"coefficients":[76],"adapted":[77],"by":[78],"site":[82],"relative":[83],"polarities":[84],"order":[86],"predict":[88],"Results":[93],"obtained":[94],"diverse":[97],"series":[98],"ligands":[100],"suggest":[101],"good":[106],"predictive":[107],"power":[108],"transferability.":[110],"We":[111],"also":[112],"apply":[113],"theory":[116],"propose":[118],"approximations":[119],"average":[121],"contributions":[122],"multiple":[124],"ligand-receptor":[125],"poses":[126,145],"built":[127],"from":[128],"protein":[130],"ensemble":[132],"find":[134],"exponential":[136],"averages":[137],"require":[138],"proper":[139],"discrimination":[141],"plausible":[143],"false-positives":[147],"(i.e.,":[148],"decoys).":[149],"The":[150],"averaging":[156],"procedures":[157],"presented":[158],"can":[159],"applied":[161],"independently":[162],"each":[164],"other":[165],"method":[169],"used":[170],"obtain":[172],"structural":[175],"representation.":[176]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":9},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":5},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":1}],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2025-10-10T00:00:00"}
