{"id":"https://openalex.org/W4281741016","doi":"https://doi.org/10.1021/acs.jcim.2c00383","title":"Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules","display_name":"Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules","publication_year":2022,"publication_date":"2022-06-08","ids":{"openalex":"https://openalex.org/W4281741016","doi":"https://doi.org/10.1021/acs.jcim.2c00383","pmid":"https://pubmed.ncbi.nlm.nih.gov/35675713"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c00383","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00383","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c00383","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":["arxiv","crossref","datacite","pubmed"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c00383","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5042555338","display_name":"Salom\u00e9 R. Rieder","orcid":"https://orcid.org/0000-0001-8036-651X"},"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":"Salom\u00e9 R. Rieder","raw_affiliation_strings":["Laboratory of Physical Chemistry, ETH Z\u00fcrich, Vladimir-Prelog-Weg 2, 8093 Z\u00fcrich, Switzerland"],"raw_orcid":"https://orcid.org/0000-0001-8036-651X","affiliations":[{"raw_affiliation_string":"Laboratory of Physical Chemistry, 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/A5082893610","display_name":"Benjamin Ries","orcid":"https://orcid.org/0000-0002-0945-8304"},"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 Ries","raw_affiliation_strings":["Laboratory of Physical Chemistry, ETH Z\u00fcrich, Vladimir-Prelog-Weg 2, 8093 Z\u00fcrich, Switzerland"],"raw_orcid":"https://orcid.org/0000-0002-0945-8304","affiliations":[{"raw_affiliation_string":"Laboratory of Physical Chemistry, 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/A5028000259","display_name":"Kay Schaller","orcid":"https://orcid.org/0000-0003-1555-5626"},"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":"Kay Schaller","raw_affiliation_strings":["Laboratory of Physical Chemistry, ETH Z\u00fcrich, Vladimir-Prelog-Weg 2, 8093 Z\u00fcrich, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Physical Chemistry, 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/A5029568273","display_name":"Candide Champion","orcid":"https://orcid.org/0000-0001-6982-1569"},"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":"Candide Champion","raw_affiliation_strings":["Laboratory of Physical Chemistry, ETH Z\u00fcrich, Vladimir-Prelog-Weg 2, 8093 Z\u00fcrich, Switzerland"],"raw_orcid":"https://orcid.org/0000-0001-6982-1569","affiliations":[{"raw_affiliation_string":"Laboratory of Physical Chemistry, 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/A5058218127","display_name":"Em\u00edlia P. Barros","orcid":"https://orcid.org/0000-0001-9755-260X"},"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":"Emilia P. Barros","raw_affiliation_strings":["Laboratory of Physical Chemistry, ETH Z\u00fcrich, Vladimir-Prelog-Weg 2, 8093 Z\u00fcrich, Switzerland"],"raw_orcid":"https://orcid.org/0000-0001-9755-260X","affiliations":[{"raw_affiliation_string":"Laboratory of Physical Chemistry, 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":true,"raw_author_name":"Philippe H. H\u00fcnenberger","raw_affiliation_strings":["Laboratory of Physical Chemistry, 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, 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, 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, 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":7,"corresponding_author_ids":["https://openalex.org/A5005181934","https://openalex.org/A5019754904"],"corresponding_institution_ids":["https://openalex.org/I35440088"],"apc_list":null,"apc_paid":null,"fwci":2.4458,"has_fulltext":false,"cited_by_count":18,"citation_normalized_percentile":{"value":0.89210488,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"62","issue":"12","first_page":"3043","last_page":"3056"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9998000264167786,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9994000196456909,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9994000196456909,"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/replica","display_name":"Replica","score":0.7874287962913513},{"id":"https://openalex.org/keywords/thermodynamic-integration","display_name":"Thermodynamic integration","score":0.7804815173149109},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.7323986291885376},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.7039989829063416},{"id":"https://openalex.org/keywords/free-energy-perturbation","display_name":"Free energy perturbation","score":0.675234854221344},{"id":"https://openalex.org/keywords/umbrella-sampling","display_name":"Umbrella sampling","score":0.6625282764434814},{"id":"https://openalex.org/keywords/network-topology","display_name":"Network topology","score":0.5044616460800171},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4951759874820709},{"id":"https://openalex.org/keywords/sampling","display_name":"Sampling (signal processing)","score":0.4473167061805725},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.44670119881629944},{"id":"https://openalex.org/keywords/work","display_name":"Work (physics)","score":0.42365527153015137},{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.4153457283973694},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.33354243636131287},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.32765382528305054},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.30775386095046997},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2942254841327667},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.22465938329696655},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.07673409581184387}],"concepts":[{"id":"https://openalex.org/C2775937380","wikidata":"https://www.wikidata.org/wiki/Q1232589","display_name":"Replica","level":2,"score":0.7874287962913513},{"id":"https://openalex.org/C141780669","wikidata":"https://www.wikidata.org/wiki/Q7783161","display_name":"Thermodynamic integration","level":3,"score":0.7804815173149109},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7323986291885376},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.7039989829063416},{"id":"https://openalex.org/C162641036","wikidata":"https://www.wikidata.org/wiki/Q5500215","display_name":"Free energy perturbation","level":3,"score":0.675234854221344},{"id":"https://openalex.org/C128747166","wikidata":"https://www.wikidata.org/wiki/Q7881414","display_name":"Umbrella sampling","level":3,"score":0.6625282764434814},{"id":"https://openalex.org/C199845137","wikidata":"https://www.wikidata.org/wiki/Q145490","display_name":"Network topology","level":2,"score":0.5044616460800171},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4951759874820709},{"id":"https://openalex.org/C140779682","wikidata":"https://www.wikidata.org/wiki/Q210868","display_name":"Sampling (signal processing)","level":3,"score":0.4473167061805725},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.44670119881629944},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.42365527153015137},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.4153457283973694},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.33354243636131287},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.32765382528305054},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.30775386095046997},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2942254841327667},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.22465938329696655},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.07673409581184387},{"id":"https://openalex.org/C106131492","wikidata":"https://www.wikidata.org/wiki/Q3072260","display_name":"Filter (signal processing)","level":2,"score":0.0},{"id":"https://openalex.org/C31972630","wikidata":"https://www.wikidata.org/wiki/Q844240","display_name":"Computer vision","level":1,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C142362112","wikidata":"https://www.wikidata.org/wiki/Q735","display_name":"Art","level":0,"score":0.0},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.0},{"id":"https://openalex.org/C153349607","wikidata":"https://www.wikidata.org/wiki/Q36649","display_name":"Visual arts","level":1,"score":0.0}],"mesh":[{"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},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":6,"locations":[{"id":"doi:10.1021/acs.jcim.2c00383","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00383","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c00383","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:35675713","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35675713","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:arXiv.org:2204.01396","is_oa":true,"landing_page_url":"http://arxiv.org/abs/2204.01396","pdf_url":"https://arxiv.org/pdf/2204.01396","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"pmh:oai:pubmedcentral.nih.gov:9241072","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/9241072","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},{"id":"pmh:oai:www.research-collection.ethz.ch:20.500.11850/557014","is_oa":true,"landing_page_url":"http://hdl.handle.net/20.500.11850/557014","pdf_url":null,"source":{"id":"https://openalex.org/S4306402302","display_name":"Repository for Publications and Research Data (ETH Zurich)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I35440088","host_organization_name":"ETH Zurich","host_organization_lineage":["https://openalex.org/I35440088"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling, 62 (12)","raw_type":"info:eu-repo/semantics/publishedVersion"},{"id":"doi:10.3929/ethz-b-000557014","is_oa":true,"landing_page_url":"https://doi.org/10.3929/ethz-b-000557014","pdf_url":null,"source":{"id":"https://openalex.org/S7407051236","display_name":"ETH Z\u00fcrich Research Collection","issn_l":null,"issn":[],"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.2c00383","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00383","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c00383","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"},"sustainable_development_goals":[{"display_name":"Affordable and clean energy","score":0.8700000047683716,"id":"https://metadata.un.org/sdg/7"}],"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/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"}],"funders":[{"id":"https://openalex.org/F4320320924","display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung","ror":"https://ror.org/00yjd3n13"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4281741016.pdf"},"referenced_works_count":113,"referenced_works":["https://openalex.org/W88719000","https://openalex.org/W90217597","https://openalex.org/W1031578623","https://openalex.org/W1491824558","https://openalex.org/W1534976106","https://openalex.org/W1587176568","https://openalex.org/W1625910593","https://openalex.org/W1968583410","https://openalex.org/W1970973025","https://openalex.org/W1976499671","https://openalex.org/W1977194203","https://openalex.org/W1979847955","https://openalex.org/W1981021420","https://openalex.org/W1989793475","https://openalex.org/W1995816895","https://openalex.org/W1997772366","https://openalex.org/W2001676859","https://openalex.org/W2008505552","https://openalex.org/W2011301426","https://openalex.org/W2015688756","https://openalex.org/W2023222460","https://openalex.org/W2024762727","https://openalex.org/W2025625972","https://openalex.org/W2027154929","https://openalex.org/W2032592607","https://openalex.org/W2035266068","https://openalex.org/W2035687084","https://openalex.org/W2037535298","https://openalex.org/W2037788435","https://openalex.org/W2041791898","https://openalex.org/W2045683699","https://openalex.org/W2048541167","https://openalex.org/W2051612998","https://openalex.org/W2060433756","https://openalex.org/W2061438701","https://openalex.org/W2067174909","https://openalex.org/W2070753604","https://openalex.org/W2072683434","https://openalex.org/W2073714240","https://openalex.org/W2074140794","https://openalex.org/W2075720910","https://openalex.org/W2076036860","https://openalex.org/W2077790273","https://openalex.org/W2078483536","https://openalex.org/W2100627460","https://openalex.org/W2103325328","https://openalex.org/W2104630281","https://openalex.org/W2106140689","https://openalex.org/W2113149246","https://openalex.org/W2113657050","https://openalex.org/W2114367386","https://openalex.org/W2127522551","https://openalex.org/W2128572087","https://openalex.org/W2132262459","https://openalex.org/W2138199172","https://openalex.org/W2140151763","https://openalex.org/W2146292423","https://openalex.org/W2147993766","https://openalex.org/W2151020862","https://openalex.org/W2153508513","https://openalex.org/W2162166182","https://openalex.org/W2167029191","https://openalex.org/W2242464395","https://openalex.org/W2271736303","https://openalex.org/W2313733731","https://openalex.org/W2321484219","https://openalex.org/W2342249984","https://openalex.org/W2408504433","https://openalex.org/W2475317853","https://openalex.org/W2497422221","https://openalex.org/W2520559608","https://openalex.org/W2535858809","https://openalex.org/W2560511802","https://openalex.org/W2589948472","https://openalex.org/W2606142660","https://openalex.org/W2614931299","https://openalex.org/W2738737407","https://openalex.org/W2772606519","https://openalex.org/W2791904540","https://openalex.org/W2793701070","https://openalex.org/W2799297667","https://openalex.org/W2801669625","https://openalex.org/W2894639568","https://openalex.org/W2898021236","https://openalex.org/W2899598218","https://openalex.org/W2909063104","https://openalex.org/W2949223833","https://openalex.org/W2951993019","https://openalex.org/W2990537389","https://openalex.org/W3003257820","https://openalex.org/W3003498601","https://openalex.org/W3029108182","https://openalex.org/W3034934060","https://openalex.org/W3080583403","https://openalex.org/W3087004338","https://openalex.org/W3097188412","https://openalex.org/W3100256459","https://openalex.org/W3100565380","https://openalex.org/W3103107554","https://openalex.org/W3103145119","https://openalex.org/W3104163644","https://openalex.org/W3105581675","https://openalex.org/W3107560796","https://openalex.org/W3109230444","https://openalex.org/W3150635270","https://openalex.org/W3189419457","https://openalex.org/W3207860887","https://openalex.org/W3210897833","https://openalex.org/W4205322734","https://openalex.org/W4221067771","https://openalex.org/W4246043393","https://openalex.org/W4248294582","https://openalex.org/W4299959846"],"related_works":["https://openalex.org/W1964758803","https://openalex.org/W2055706552","https://openalex.org/W4307055868","https://openalex.org/W2911556198","https://openalex.org/W4281741016","https://openalex.org/W4387774850","https://openalex.org/W3023274239","https://openalex.org/W2071963550","https://openalex.org/W2325235499","https://openalex.org/W4293875209"],"abstract_inverted_index":{",":[0],"to":[1,20,45,66],"compute":[2],"relative":[3],"hydration":[4,55],"free":[5,56],"energies":[6,57],"for":[7,61,109,129],"a":[8,107,130],"series":[9],"of":[10,99,112,127,133],"benzene":[11],"derivatives.":[12],"The":[13,54],"results":[14,78],"obtained":[15,58],"with":[16,52,71,115,138],"RE-EDS":[17,60,93,122,128],"are":[18,43,64],"compared":[19,44],"the":[21,30,34,73,77,92,96,110,116,121,125],"experimental":[22,74],"data":[23,75],"as":[24,26,106],"well":[25],"calculated":[27,79],"values":[28,46],"from":[29,47],"literature.":[31],"In":[32],"addition,":[33],"estimated":[35],"free-energy":[36,82,87],"differences":[37],"in":[38,41,68],"water":[39],"and":[40,76,120],"vacuum":[42],"TI":[48],"calculations":[49,94],"carried":[50],"out":[51],"GROMACS.":[53],"using":[59,80],"multiple":[62],"molecules":[63],"found":[65],"be":[67],"good":[69],"agreement":[70],"both":[72],"other":[81],"methods.":[83],"While":[84],"all":[85],"considered":[86],"methods":[88],"delivered":[89],"accurate":[90],"results,":[91],"required":[95],"least":[97],"amount":[98],"total":[100],"simulation":[101,118],"time.":[102],"This":[103],"work":[104],"serves":[105],"validation":[108],"use":[111],"GAFF":[113],"topologies":[114],"GROMOS":[117],"package":[119],"approach.":[123],"Furthermore,":[124],"performance":[126],"large":[131],"set":[132],"28":[134],"end-states":[135],"is":[136],"assessed":[137],"promising":[139],"results.":[140]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":2}],"updated_date":"2026-05-22T06:13:13.366637","created_date":"2025-10-10T00:00:00"}
