{"id":"https://openalex.org/W4221095170","doi":"https://doi.org/10.1021/acs.jcim.1c01229","title":"Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain of BRD4","display_name":"Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain of BRD4","publication_year":2022,"publication_date":"2022-03-08","ids":{"openalex":"https://openalex.org/W4221095170","doi":"https://doi.org/10.1021/acs.jcim.1c01229","pmid":"https://pubmed.ncbi.nlm.nih.gov/35258972"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.1c01229","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c01229","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c01229","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","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":"hybrid","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c01229","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5038097127","display_name":"Ellen E. Guest","orcid":"https://orcid.org/0000-0001-7252-6229"},"institutions":[{"id":"https://openalex.org/I142263535","display_name":"University of Nottingham","ror":"https://ror.org/01ee9ar58","country_code":"GB","type":"education","lineage":["https://openalex.org/I142263535"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Ellen E. Guest","raw_affiliation_strings":["School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, U.K"],"raw_orcid":"https://orcid.org/0000-0001-7252-6229","affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, U.K","institution_ids":["https://openalex.org/I142263535"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5049778562","display_name":"Luis F. Cervantes","orcid":"https://orcid.org/0009-0001-0820-3828"},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan","ror":"https://ror.org/00jmfr291","country_code":"US","type":"education","lineage":["https://openalex.org/I27837315"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Luis F. Cervantes","raw_affiliation_strings":["Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States","institution_ids":["https://openalex.org/I27837315"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079075074","display_name":"Stephen D. Pickett","orcid":"https://orcid.org/0000-0002-0958-9830"},"institutions":[{"id":"https://openalex.org/I188950975","display_name":"GlaxoSmithKline (United Kingdom)","ror":"https://ror.org/01xsqw823","country_code":"GB","type":"company","lineage":["https://openalex.org/I188950975"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Stephen D. Pickett","raw_affiliation_strings":["Computational Chemistry, GlaxoSmithKline RD Pharmaceuticals, Stevenage SG1 2NY, U.K"],"raw_orcid":"https://orcid.org/0000-0002-0958-9830","affiliations":[{"raw_affiliation_string":"Computational Chemistry, GlaxoSmithKline RD Pharmaceuticals, Stevenage SG1 2NY, U.K","institution_ids":["https://openalex.org/I188950975"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5060440052","display_name":"Charles L. Brooks","orcid":"https://orcid.org/0000-0002-8149-5417"},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan","ror":"https://ror.org/00jmfr291","country_code":"US","type":"education","lineage":["https://openalex.org/I27837315"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Charles L. Brooks","raw_affiliation_strings":["Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States"],"raw_orcid":"https://orcid.org/0000-0002-8149-5417","affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States","institution_ids":["https://openalex.org/I27837315"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5051687648","display_name":"Jonathan D. Hirst","orcid":"https://orcid.org/0000-0002-2726-0983"},"institutions":[{"id":"https://openalex.org/I142263535","display_name":"University of Nottingham","ror":"https://ror.org/01ee9ar58","country_code":"GB","type":"education","lineage":["https://openalex.org/I142263535"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Jonathan D. Hirst","raw_affiliation_strings":["School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, U.K"],"raw_orcid":"https://orcid.org/0000-0002-2726-0983","affiliations":[{"raw_affiliation_string":"School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, U.K","institution_ids":["https://openalex.org/I142263535"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5051687648"],"corresponding_institution_ids":["https://openalex.org/I142263535"],"apc_list":null,"apc_paid":null,"fwci":1.3859,"has_fulltext":false,"cited_by_count":18,"citation_normalized_percentile":{"value":0.80248571,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"62","issue":"6","first_page":"1458","last_page":"1470"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12534","display_name":"Protein Degradation and Inhibitors","score":0.9998999834060669,"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/T12534","display_name":"Protein Degradation and Inhibitors","score":0.9998999834060669,"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/T10494","display_name":"Plant Virus Research Studies","score":0.9890999794006348,"subfield":{"id":"https://openalex.org/subfields/1110","display_name":"Plant Science"},"field":{"id":"https://openalex.org/fields/11","display_name":"Agricultural and Biological Sciences"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9682000279426575,"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/chemistry","display_name":"Chemistry","score":0.5724821090698242},{"id":"https://openalex.org/keywords/lambda","display_name":"Lambda","score":0.5527250170707703},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.48827528953552246},{"id":"https://openalex.org/keywords/binding-energy","display_name":"Binding energy","score":0.47018420696258545},{"id":"https://openalex.org/keywords/bromodomain","display_name":"Bromodomain","score":0.4649082124233246},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3540197014808655},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.3250676095485687},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.302068293094635},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.25768592953681946},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.1276557743549347}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5724821090698242},{"id":"https://openalex.org/C2778113609","wikidata":"https://www.wikidata.org/wiki/Q10897","display_name":"Lambda","level":2,"score":0.5527250170707703},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.48827528953552246},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.47018420696258545},{"id":"https://openalex.org/C74401373","wikidata":"https://www.wikidata.org/wiki/Q1829843","display_name":"Bromodomain","level":4,"score":0.4649082124233246},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3540197014808655},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.3250676095485687},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.302068293094635},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.25768592953681946},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.1276557743549347},{"id":"https://openalex.org/C119157956","wikidata":"https://www.wikidata.org/wiki/Q796604","display_name":"Acetylation","level":3,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"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":"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":"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":"D009687","descriptor_name":"Nuclear Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D009687","descriptor_name":"Nuclear Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D009687","descriptor_name":"Nuclear Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D009687","descriptor_name":"Nuclear Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D009687","descriptor_name":"Nuclear Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"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":"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":"D014157","descriptor_name":"Transcription Factors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014157","descriptor_name":"Transcription Factors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014157","descriptor_name":"Transcription Factors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014157","descriptor_name":"Transcription Factors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014157","descriptor_name":"Transcription Factors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.1c01229","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c01229","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c01229","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:35258972","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35258972","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:nottingham-repository.worktribe.com:7568999","is_oa":true,"landing_page_url":"https://nottingham-repository.worktribe.com/output/7568999","pdf_url":null,"source":{"id":"https://openalex.org/S4306402483","display_name":"Repository@Nottingham (University of Nottingham)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I142263535","host_organization_name":"University of Nottingham","host_organization_lineage":["https://openalex.org/I142263535"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"publishedVersion"},{"id":"pmh:oai:pubmedcentral.nih.gov:9098113","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/9098113","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.1c01229","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c01229","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c01229","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.8999999761581421,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"awards":[{"id":"https://openalex.org/G2329121494","display_name":null,"funder_award_id":"GM037554","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G3960066215","display_name":null,"funder_award_id":"GM130587","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G4167140952","display_name":"Industrial CASE Account - University of Nottingham 2017","funder_award_id":"EP/R512059/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G4998396177","display_name":null,"funder_award_id":"EP/S035990/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G5734723116","display_name":"Accelerated Discovery and Development of New Medicines: Prosperity Partnership for a Healthier Nation","funder_award_id":"EP/S035990/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"}],"funders":[{"id":"https://openalex.org/F4320320005","display_name":"Royal Academy of Engineering","ror":"https://ror.org/0526snb40"},{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"},{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4221095170.pdf"},"referenced_works_count":60,"referenced_works":["https://openalex.org/W1625910593","https://openalex.org/W1976499671","https://openalex.org/W1981190811","https://openalex.org/W1985307198","https://openalex.org/W1988287340","https://openalex.org/W1991794210","https://openalex.org/W1993186884","https://openalex.org/W2003872705","https://openalex.org/W2004335766","https://openalex.org/W2019962781","https://openalex.org/W2021520922","https://openalex.org/W2038758364","https://openalex.org/W2041535798","https://openalex.org/W2044019273","https://openalex.org/W2048964430","https://openalex.org/W2060872117","https://openalex.org/W2061438701","https://openalex.org/W2061583504","https://openalex.org/W2063206968","https://openalex.org/W2070753604","https://openalex.org/W2071579644","https://openalex.org/W2077954341","https://openalex.org/W2078081719","https://openalex.org/W2078374001","https://openalex.org/W2079318633","https://openalex.org/W2083327078","https://openalex.org/W2089495268","https://openalex.org/W2103034037","https://openalex.org/W2104630281","https://openalex.org/W2106140689","https://openalex.org/W2132262459","https://openalex.org/W2140151763","https://openalex.org/W2150981663","https://openalex.org/W2155554859","https://openalex.org/W2159383649","https://openalex.org/W2162166182","https://openalex.org/W2221713243","https://openalex.org/W2271611850","https://openalex.org/W2321640944","https://openalex.org/W2345014259","https://openalex.org/W2404861930","https://openalex.org/W2560233715","https://openalex.org/W2566391875","https://openalex.org/W2582687887","https://openalex.org/W2587935821","https://openalex.org/W2800994818","https://openalex.org/W2941138866","https://openalex.org/W2966409491","https://openalex.org/W2981337181","https://openalex.org/W2995898384","https://openalex.org/W3011089475","https://openalex.org/W3027827456","https://openalex.org/W3034934060","https://openalex.org/W3046751266","https://openalex.org/W3080583403","https://openalex.org/W3103107554","https://openalex.org/W3163631242","https://openalex.org/W3166808847","https://openalex.org/W3169919361","https://openalex.org/W3188917462"],"related_works":["https://openalex.org/W2467037348","https://openalex.org/W2597526809","https://openalex.org/W2058591591","https://openalex.org/W121402011","https://openalex.org/W2073871740","https://openalex.org/W3099118046","https://openalex.org/W2000506818","https://openalex.org/W3099676302","https://openalex.org/W2975456198","https://openalex.org/W3130361983"],"abstract_inverted_index":{"for":[0,7,32],"each":[1],"method.":[2],"However,":[3],"MS\u03bbD":[4,22],"makes":[5],"predictions":[6],"a":[8,13,24],"larger":[9],"molecular":[10],"space":[11],"over":[12],"much":[14],"shorter":[15],"time":[16,31],"scale":[17],"than":[18],"relative":[19],"FEP,":[20],"with":[21],"requiring":[23],"factor":[25],"of":[26],"18":[27],"times":[28],"less":[29],"simulation":[30],"the":[33],"entire":[34],"molecule":[35],"space.":[36]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":4}],"updated_date":"2026-06-17T08:01:34.144755","created_date":"2025-10-10T00:00:00"}
