{"id":"https://openalex.org/W3049116538","doi":"https://doi.org/10.1021/acs.jcim.0c00520","title":"An Alternative to Conventional \u03bb-Intermediate States in Alchemical Free Energy Calculations: \u03bb-Enveloping Distribution Sampling","display_name":"An Alternative to Conventional \u03bb-Intermediate States in Alchemical Free Energy Calculations: \u03bb-Enveloping Distribution Sampling","publication_year":2020,"publication_date":"2020-08-14","ids":{"openalex":"https://openalex.org/W3049116538","doi":"https://doi.org/10.1021/acs.jcim.0c00520","mag":"3049116538","pmid":"https://pubmed.ncbi.nlm.nih.gov/32794763"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c00520","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00520","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":"https://researchportal.port.ac.uk/ws/files/24934594/lambda_EDS_fin.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5027168981","display_name":"Gerhard K\u00f6nig","orcid":"https://orcid.org/0000-0003-4898-2958"},"institutions":[{"id":"https://openalex.org/I35440088","display_name":"ETH Zurich","ror":"https://ror.org/05a28rw58","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]}],"countries":["CH"],"is_corresponding":true,"raw_author_name":"Gerhard K\u00f6nig","raw_affiliation_strings":["Laboratory of Physical Chemistry, Department of Chemistry and Applied Biosciences, ETH Z\u00fcrich, Vladimir-Prelog-Weg 2, 8093 Z\u00fcrich, Switzerland"],"raw_orcid":"https://orcid.org/0000-0003-4898-2958","affiliations":[{"raw_affiliation_string":"Laboratory of Physical Chemistry, Department of Chemistry and Applied Biosciences, ETH Z\u00fcrich, Vladimir-Prelog-Weg 2, 8093 Z\u00fcrich, Switzerland","institution_ids":["https://openalex.org/I35440088"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066611946","display_name":"Nina Glaser","orcid":"https://orcid.org/0000-0002-7477-8099"},"institutions":[{"id":"https://openalex.org/I35440088","display_name":"ETH Zurich","ror":"https://ror.org/05a28rw58","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Nina Glaser","raw_affiliation_strings":["Laboratory of Physical Chemistry, Department of Chemistry and Applied Biosciences, ETH Z\u00fcrich, Vladimir-Prelog-Weg 2, 8093 Z\u00fcrich, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Physical Chemistry, Department of Chemistry and Applied Biosciences, ETH Z\u00fcrich, Vladimir-Prelog-Weg 2, 8093 Z\u00fcrich, Switzerland","institution_ids":["https://openalex.org/I35440088"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112556754","display_name":"Benjamin Schroeder","orcid":null},"institutions":[{"id":"https://openalex.org/I35440088","display_name":"ETH Zurich","ror":"https://ror.org/05a28rw58","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Benjamin Schroeder","raw_affiliation_strings":["Laboratory of Physical Chemistry, Department of Chemistry and Applied Biosciences, ETH Z\u00fcrich, Vladimir-Prelog-Weg 2, 8093 Z\u00fcrich, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Physical Chemistry, Department of Chemistry and Applied Biosciences, ETH Z\u00fcrich, Vladimir-Prelog-Weg 2, 8093 Z\u00fcrich, Switzerland","institution_ids":["https://openalex.org/I35440088"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5016007455","display_name":"Al\u017ebeta Kubincov\u00e1","orcid":"https://orcid.org/0000-0001-6518-681X"},"institutions":[{"id":"https://openalex.org/I35440088","display_name":"ETH Zurich","ror":"https://ror.org/05a28rw58","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Al\u017ebeta Kubincov\u00e1","raw_affiliation_strings":["Laboratory of Physical Chemistry, Department of Chemistry and Applied Biosciences, ETH Z\u00fcrich, Vladimir-Prelog-Weg 2, 8093 Z\u00fcrich, Switzerland"],"raw_orcid":"https://orcid.org/0000-0001-6518-681X","affiliations":[{"raw_affiliation_string":"Laboratory of Physical Chemistry, Department of Chemistry and Applied Biosciences, ETH Z\u00fcrich, Vladimir-Prelog-Weg 2, 8093 Z\u00fcrich, Switzerland","institution_ids":["https://openalex.org/I35440088"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005181934","display_name":"Philippe H. H\u00fcnenberger","orcid":"https://orcid.org/0000-0002-9420-7998"},"institutions":[{"id":"https://openalex.org/I35440088","display_name":"ETH Zurich","ror":"https://ror.org/05a28rw58","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Philippe H. H\u00fcnenberger","raw_affiliation_strings":["Laboratory of Physical Chemistry, Department of Chemistry and Applied Biosciences, ETH Z\u00fcrich, Vladimir-Prelog-Weg 2, 8093 Z\u00fcrich, Switzerland"],"raw_orcid":"https://orcid.org/0000-0002-9420-7998","affiliations":[{"raw_affiliation_string":"Laboratory of Physical Chemistry, Department of Chemistry and Applied Biosciences, ETH Z\u00fcrich, Vladimir-Prelog-Weg 2, 8093 Z\u00fcrich, Switzerland","institution_ids":["https://openalex.org/I35440088"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5019754904","display_name":"Sereina Riniker","orcid":"https://orcid.org/0000-0003-1893-4031"},"institutions":[{"id":"https://openalex.org/I35440088","display_name":"ETH Zurich","ror":"https://ror.org/05a28rw58","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]}],"countries":["CH"],"is_corresponding":true,"raw_author_name":"Sereina Riniker","raw_affiliation_strings":["Laboratory of Physical Chemistry, Department of Chemistry and Applied Biosciences, ETH Z\u00fcrich, Vladimir-Prelog-Weg 2, 8093 Z\u00fcrich, Switzerland"],"raw_orcid":"https://orcid.org/0000-0003-1893-4031","affiliations":[{"raw_affiliation_string":"Laboratory of Physical Chemistry, Department of Chemistry and Applied Biosciences, ETH Z\u00fcrich, Vladimir-Prelog-Weg 2, 8093 Z\u00fcrich, Switzerland","institution_ids":["https://openalex.org/I35440088"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5019754904","https://openalex.org/A5027168981"],"corresponding_institution_ids":["https://openalex.org/I35440088"],"apc_list":null,"apc_paid":null,"fwci":2.3639,"has_fulltext":true,"cited_by_count":27,"citation_normalized_percentile":{"value":0.89113932,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"60","issue":"11","first_page":"5407","last_page":"5423"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":1.0,"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":1.0,"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/T10962","display_name":"Thermodynamic properties of mixtures","score":0.9983999729156494,"subfield":{"id":"https://openalex.org/subfields/1507","display_name":"Fluid Flow and Transfer Processes"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9973000288009644,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.5872613191604614},{"id":"https://openalex.org/keywords/thermodynamic-integration","display_name":"Thermodynamic integration","score":0.559730052947998},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4138373136520386},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3482261896133423},{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.3001002073287964},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.22776010632514954}],"concepts":[{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.5872613191604614},{"id":"https://openalex.org/C141780669","wikidata":"https://www.wikidata.org/wiki/Q7783161","display_name":"Thermodynamic integration","level":3,"score":0.559730052947998},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4138373136520386},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3482261896133423},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.3001002073287964},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.22776010632514954}],"mesh":[{"descriptor_ui":"D012997","descriptor_name":"Solvents","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":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","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":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014867","descriptor_name":"Water","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":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.0c00520","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00520","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:32794763","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/32794763","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:researchportal.port.ac.uk:publications/5ee8d623-daa1-43b5-bfab-056d7da22573","is_oa":true,"landing_page_url":"http://www.scopus.com/inward/record.url?scp=85093365340&partnerID=8YFLogxK","pdf_url":"https://researchportal.port.ac.uk/ws/files/24934594/lambda_EDS_fin.pdf","source":{"id":"https://openalex.org/S4306401774","display_name":"Portsmouth Research Portal (University of Portsmouth)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I63072094","host_organization_name":"University of Portsmouth","host_organization_lineage":["https://openalex.org/I63072094"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":""}],"best_oa_location":{"id":"pmh:oai:researchportal.port.ac.uk:publications/5ee8d623-daa1-43b5-bfab-056d7da22573","is_oa":true,"landing_page_url":"http://www.scopus.com/inward/record.url?scp=85093365340&partnerID=8YFLogxK","pdf_url":"https://researchportal.port.ac.uk/ws/files/24934594/lambda_EDS_fin.pdf","source":{"id":"https://openalex.org/S4306401774","display_name":"Portsmouth Research Portal (University of Portsmouth)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I63072094","host_organization_name":"University of Portsmouth","host_organization_lineage":["https://openalex.org/I63072094"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":""},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","score":0.8999999761581421,"display_name":"Affordable and clean energy"}],"awards":[{"id":"https://openalex.org/G1459315804","display_name":null,"funder_award_id":"200021-175944","funder_id":"https://openalex.org/F4320320924","funder_display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung"},{"id":"https://openalex.org/G2000326366","display_name":"A Combinatorial Computational Chemistry Approach to Force-Field Development","funder_award_id":"175944","funder_id":"https://openalex.org/F4320320924","funder_display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung"},{"id":"https://openalex.org/G2801255977","display_name":null,"funder_award_id":"200021-178762","funder_id":"https://openalex.org/F4320320924","funder_display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung"},{"id":"https://openalex.org/G399105079","display_name":null,"funder_award_id":"ETH-34 17-2","funder_id":"https://openalex.org/F4320321652","funder_display_name":"Eidgen\u00f6ssische Technische Hochschule Z\u00fcrich"},{"id":"https://openalex.org/G486728597","display_name":"Passive Membrane-Permeability Prediction for Peptides and Peptidomimetics Using Computational Methods","funder_award_id":"178762","funder_id":"https://openalex.org/F4320320924","funder_display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung"},{"id":"https://openalex.org/G5256785375","display_name":null,"funder_award_id":"200021-","funder_id":"https://openalex.org/F4320320924","funder_display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung"},{"id":"https://openalex.org/G993971353","display_name":null,"funder_award_id":"200021","funder_id":"https://openalex.org/F4320320924","funder_display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320320924","display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung","ror":"https://ror.org/00yjd3n13"},{"id":"https://openalex.org/F4320321652","display_name":"Eidgen\u00f6ssische Technische Hochschule Z\u00fcrich","ror":"https://ror.org/05a28rw58"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W3049116538.pdf"},"referenced_works_count":126,"referenced_works":["https://openalex.org/W617643828","https://openalex.org/W1573009101","https://openalex.org/W1625910593","https://openalex.org/W1964048052","https://openalex.org/W1966867657","https://openalex.org/W1968583410","https://openalex.org/W1969010881","https://openalex.org/W1969910482","https://openalex.org/W1970690135","https://openalex.org/W1970973025","https://openalex.org/W1975945758","https://openalex.org/W1976499671","https://openalex.org/W1980618423","https://openalex.org/W1983312705","https://openalex.org/W1983450159","https://openalex.org/W1987025068","https://openalex.org/W1988287340","https://openalex.org/W1989195611","https://openalex.org/W1991794210","https://openalex.org/W1993177346","https://openalex.org/W1996420136","https://openalex.org/W1997125900","https://openalex.org/W1997250922","https://openalex.org/W1998378787","https://openalex.org/W2001129924","https://openalex.org/W2001495372","https://openalex.org/W2002912579","https://openalex.org/W2008437107","https://openalex.org/W2009499526","https://openalex.org/W2016293942","https://openalex.org/W2018294192","https://openalex.org/W2018736104","https://openalex.org/W2021118122","https://openalex.org/W2021284440","https://openalex.org/W2023222460","https://openalex.org/W2024762727","https://openalex.org/W2028491786","https://openalex.org/W2028841370","https://openalex.org/W2029454849","https://openalex.org/W2032139608","https://openalex.org/W2033558148","https://openalex.org/W2035266068","https://openalex.org/W2035629195","https://openalex.org/W2035672721","https://openalex.org/W2036024373","https://openalex.org/W2040809566","https://openalex.org/W2041293484","https://openalex.org/W2041638382","https://openalex.org/W2045441297","https://openalex.org/W2047057627","https://openalex.org/W2047631698","https://openalex.org/W2048389798","https://openalex.org/W2051612998","https://openalex.org/W2055648985","https://openalex.org/W2056737842","https://openalex.org/W2056760934","https://openalex.org/W2063206968","https://openalex.org/W2063631800","https://openalex.org/W2070753604","https://openalex.org/W2070913259","https://openalex.org/W2071231667","https://openalex.org/W2072256473","https://openalex.org/W2072604508","https://openalex.org/W2075955627","https://openalex.org/W2076744620","https://openalex.org/W2077790273","https://openalex.org/W2077954341","https://openalex.org/W2077983265","https://openalex.org/W2081773466","https://openalex.org/W2084523245","https://openalex.org/W2085624884","https://openalex.org/W2088547439","https://openalex.org/W2092956715","https://openalex.org/W2093347733","https://openalex.org/W2094890323","https://openalex.org/W2098044543","https://openalex.org/W2106140689","https://openalex.org/W2108987133","https://openalex.org/W2117141870","https://openalex.org/W2120795798","https://openalex.org/W2125504256","https://openalex.org/W2131313124","https://openalex.org/W2140151763","https://openalex.org/W2147540806","https://openalex.org/W2149062767","https://openalex.org/W2151020862","https://openalex.org/W2151746580","https://openalex.org/W2155500030","https://openalex.org/W2155554859","https://openalex.org/W2158627556","https://openalex.org/W2162166182","https://openalex.org/W2162711264","https://openalex.org/W2167575268","https://openalex.org/W2268905708","https://openalex.org/W2312513610","https://openalex.org/W2313048821","https://openalex.org/W2320570018","https://openalex.org/W2321484219","https://openalex.org/W2324944408","https://openalex.org/W2334277474","https://openalex.org/W2334980207","https://openalex.org/W2342323420","https://openalex.org/W2427684261","https://openalex.org/W2480983928","https://openalex.org/W2519144378","https://openalex.org/W2524135337","https://openalex.org/W2528753554","https://openalex.org/W2535858809","https://openalex.org/W2614931299","https://openalex.org/W2784756177","https://openalex.org/W2801669625","https://openalex.org/W2807109642","https://openalex.org/W2808280808","https://openalex.org/W2896588574","https://openalex.org/W2913770913","https://openalex.org/W2920054725","https://openalex.org/W2951733363","https://openalex.org/W2956693404","https://openalex.org/W3003431404","https://openalex.org/W3003498601","https://openalex.org/W3012213922","https://openalex.org/W3022867981","https://openalex.org/W3043456144","https://openalex.org/W3103473131","https://openalex.org/W3105581675","https://openalex.org/W4238071526"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W2935759653","https://openalex.org/W3105167352","https://openalex.org/W54078636","https://openalex.org/W2954470139","https://openalex.org/W1501425562","https://openalex.org/W2902782467","https://openalex.org/W3084825885"],"abstract_inverted_index":{"Alchemical":[0],"free":[1,149,169,235],"energy":[2,64,150,170,236],"calculations":[3,171],"typically":[4],"rely":[5],"on":[6,52,78],"intermediate":[7,22,258],"states":[8,23,36],"to":[9,38,109,131],"bridge":[10],"between":[11,71,81],"the":[12,17,29,34,46,53,56,62,67,72,79,82,116,133,142,154,190,200,224,232,253],"relevant":[13],"phase":[14,68],"spaces":[15],"of":[16,33,45,55,104,118,126,135,192,202,211,215,229,234],"two":[18,178],"end":[19,35],"states.":[20,73,121,259],"These":[21],"are":[24],"usually":[25],"created":[26],"by":[27],"mixing":[28],"energies":[30],"or":[31],"parameters":[32,230],"according":[37],"a":[39,49,105,186],"coupling":[40,197],"parameter":[41],"\u03bb.":[42],"The":[43,74,160,176,206],"choice":[44,228],"procedure":[47],"has":[48],"strong":[50],"impact":[51],"efficiency":[54,225],"calculation,":[57],"as":[58,101,110,153,194],"it":[59],"affects":[60],"both":[61,96,165],"encountered":[63],"barriers":[65],"and":[66,87,167,182,218,226,239],"space":[69],"overlap":[70],"present":[75],"work":[76],"builds":[77],"connection":[80],"minimum":[83],"variance":[84],"pathway":[85,255],"(MVP)":[86],"enveloping":[88],"distribution":[89],"sampling":[90],"(EDS).":[91],"It":[92,244],"is":[93,128,162,245],"shown":[94,246],"that":[95,247],"methods":[97],"can":[98,113],"be":[99],"regarded":[100],"special":[102],"cases":[103],"common":[106],"scheme":[107,198],"referred":[108],"\u03bb-EDS,":[111],"which":[112],"also":[114],"reproduce":[115],"behavior":[117],"conventional":[119,257],"\u03bb-intermediate":[120],"A":[122],"particularly":[123],"attractive":[124],"feature":[125],"\u03bb-EDS":[127,193,248],"its":[129],"ability":[130],"emulate":[132],"use":[134,191],"soft":[136],"core":[137],"potentials":[138],"(SCP)":[139],"while":[140],"avoiding":[141],"associated":[143],"computational":[144],"overhead":[145],"when":[146],"applying":[147],"efficient":[148],"estimators":[151],"such":[152],"multistate":[155],"Bennett's":[156,240],"acceptance":[157,241],"ratio":[158,242],"(MBAR).":[159],"method":[161],"illustrated":[163],"for":[164],"relative":[166],"absolute":[168],"considering":[172],"five":[173],"benchmark":[174],"systems.":[175],"first":[177],"systems":[179,209],"(charge":[180],"inversion":[181],"cavity":[183,219],"creation":[184,220],"in":[185,199,221,231],"dipolar":[187],"solvent)":[188],"demonstrate":[189],"an":[195],"alternative":[196],"context":[201,233],"thermodynamic":[203],"integration":[204],"(TI).":[205],"three":[207],"other":[208],"(change":[210],"bond":[212],"length,":[213],"change":[214],"dihedral":[216],"angles,":[217],"water)":[222],"investigate":[223],"optimal":[227],"perturbation":[237],"(FEP)":[238],"(BAR).":[243],"allows":[249],"larger":[250],"steps":[251],"along":[252],"alchemical":[254],"than":[256]},"counts_by_year":[{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":8},{"year":2020,"cited_by_count":3}],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2025-10-10T00:00:00"}