{"id":"https://openalex.org/W2759770439","doi":"https://doi.org/10.1021/acs.jcim.7b00001","title":"Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level","display_name":"Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level","publication_year":2017,"publication_date":"2017-09-21","ids":{"openalex":"https://openalex.org/W2759770439","doi":"https://doi.org/10.1021/acs.jcim.7b00001","mag":"2759770439"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.7b00001","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.7b00001","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"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5078044420","display_name":"Meiting Wang","orcid":"https://orcid.org/0000-0002-0860-9916"},"institutions":[{"id":"https://openalex.org/I66867065","display_name":"East China Normal University","ror":"https://ror.org/02n96ep67","country_code":"CN","type":"education","lineage":["https://openalex.org/I66867065"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Meiting Wang","raw_affiliation_strings":["State Key Laboratory\rof Precision Spectroscopy, School of Physics and Materials Science, East China Normal University, Shanghai 200062, China"],"affiliations":[{"raw_affiliation_string":"State Key Laboratory\rof Precision Spectroscopy, School of Physics and Materials Science, East China Normal University, Shanghai 200062, China","institution_ids":["https://openalex.org/I66867065"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100339736","display_name":"Pengfei Li","orcid":"https://orcid.org/0000-0001-9355-6371"},"institutions":[{"id":"https://openalex.org/I66867065","display_name":"East China Normal University","ror":"https://ror.org/02n96ep67","country_code":"CN","type":"education","lineage":["https://openalex.org/I66867065"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Pengfei Li","raw_affiliation_strings":["State Key Laboratory\rof Precision Spectroscopy, School of Physics and Materials Science, East China Normal University, Shanghai 200062, China"],"affiliations":[{"raw_affiliation_string":"State Key Laboratory\rof Precision Spectroscopy, School of Physics and Materials Science, East China Normal University, Shanghai 200062, China","institution_ids":["https://openalex.org/I66867065"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014295056","display_name":"Xiangyu Jia","orcid":"https://orcid.org/0000-0001-6336-6550"},"institutions":[{"id":"https://openalex.org/I66867065","display_name":"East China Normal University","ror":"https://ror.org/02n96ep67","country_code":"CN","type":"education","lineage":["https://openalex.org/I66867065"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiangyu Jia","raw_affiliation_strings":["State Key Laboratory\rof Precision Spectroscopy, School of Physics and Materials Science, East China Normal University, Shanghai 200062, China"],"affiliations":[{"raw_affiliation_string":"State Key Laboratory\rof Precision Spectroscopy, School of Physics and Materials Science, East China Normal University, Shanghai 200062, China","institution_ids":["https://openalex.org/I66867065"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038381940","display_name":"Wei Liu","orcid":"https://orcid.org/0000-0001-6095-0217"},"institutions":[{"id":"https://openalex.org/I66867065","display_name":"East China Normal University","ror":"https://ror.org/02n96ep67","country_code":"CN","type":"education","lineage":["https://openalex.org/I66867065"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Wei Liu","raw_affiliation_strings":["State Key Laboratory\rof Precision Spectroscopy, School of Physics and Materials Science, East China Normal University, Shanghai 200062, China"],"affiliations":[{"raw_affiliation_string":"State Key Laboratory\rof Precision Spectroscopy, School of Physics and Materials Science, East China Normal University, Shanghai 200062, China","institution_ids":["https://openalex.org/I66867065"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004651618","display_name":"Yihan Shao","orcid":"https://orcid.org/0000-0001-9337-341X"},"institutions":[{"id":"https://openalex.org/I4210088495","display_name":"Q Chem (United States)","ror":"https://ror.org/003y2cj37","country_code":"US","type":"company","lineage":["https://openalex.org/I4210088495"]},{"id":"https://openalex.org/I8692664","display_name":"University of Oklahoma","ror":"https://ror.org/02aqsxs83","country_code":"US","type":"education","lineage":["https://openalex.org/I8692664"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yihan Shao","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of Oklahoma, Norman Oklahoma 73019, United States","Q-Chem Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Oklahoma, Norman Oklahoma 73019, United States","institution_ids":["https://openalex.org/I8692664"]},{"raw_affiliation_string":"Q-Chem Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, United States","institution_ids":["https://openalex.org/I4210088495"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101578643","display_name":"Wenxin Hu","orcid":"https://orcid.org/0000-0001-8137-620X"},"institutions":[{"id":"https://openalex.org/I66867065","display_name":"East China Normal University","ror":"https://ror.org/02n96ep67","country_code":"CN","type":"education","lineage":["https://openalex.org/I66867065"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Wenxin Hu","raw_affiliation_strings":["The Computer\rCenter, School of Computer Science and Software Engineering, East China Normal University, Shanghai 200062, China"],"affiliations":[{"raw_affiliation_string":"The Computer\rCenter, School of Computer Science and Software Engineering, East China Normal University, Shanghai 200062, China","institution_ids":["https://openalex.org/I66867065"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023127949","display_name":"Jun Zheng","orcid":"https://orcid.org/0000-0001-6225-6130"},"institutions":[{"id":"https://openalex.org/I66867065","display_name":"East China Normal University","ror":"https://ror.org/02n96ep67","country_code":"CN","type":"education","lineage":["https://openalex.org/I66867065"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jun Zheng","raw_affiliation_strings":["The Computer\rCenter, School of Computer Science and Software Engineering, East China Normal University, Shanghai 200062, China"],"affiliations":[{"raw_affiliation_string":"The Computer\rCenter, School of Computer Science and Software Engineering, East China Normal University, Shanghai 200062, China","institution_ids":["https://openalex.org/I66867065"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079782789","display_name":"Bernard R. Brooks","orcid":"https://orcid.org/0000-0002-3586-2730"},"institutions":[{"id":"https://openalex.org/I1299303238","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238"]},{"id":"https://openalex.org/I4210106489","display_name":"National Heart Lung and Blood Institute","ror":"https://ror.org/012pb6c26","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210106489"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Bernard R. Brooks","raw_affiliation_strings":["Laboratory of Computational Biology, National Institutes of Health, National Heart, Lung and Blood Institute, 5635 Fishers Lane, T-900 Suite, Rockville, Maryland 20852, United States"],"affiliations":[{"raw_affiliation_string":"Laboratory of Computational Biology, National Institutes of Health, National Heart, Lung and Blood Institute, 5635 Fishers Lane, T-900 Suite, Rockville, Maryland 20852, United States","institution_ids":["https://openalex.org/I4210106489","https://openalex.org/I1299303238"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5037829735","display_name":"Ye Mei","orcid":"https://orcid.org/0000-0002-3953-8508"},"institutions":[{"id":"https://openalex.org/I258800397","display_name":"New York University Shanghai","ror":"https://ror.org/02vpsdb40","country_code":"CN","type":"education","lineage":["https://openalex.org/I258800397","https://openalex.org/I57206974"]},{"id":"https://openalex.org/I66867065","display_name":"East China Normal University","ror":"https://ror.org/02n96ep67","country_code":"CN","type":"education","lineage":["https://openalex.org/I66867065"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ye Mei","raw_affiliation_strings":["NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China","State Key Laboratory\rof Precision Spectroscopy, School of Physics and Materials Science, East China Normal University, Shanghai 200062, China"],"affiliations":[{"raw_affiliation_string":"NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China","institution_ids":["https://openalex.org/I258800397"]},{"raw_affiliation_string":"State Key Laboratory\rof Precision Spectroscopy, School of Physics and Materials Science, East China Normal University, Shanghai 200062, China","institution_ids":["https://openalex.org/I66867065"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":9,"corresponding_author_ids":["https://openalex.org/A5078044420"],"corresponding_institution_ids":["https://openalex.org/I66867065"],"apc_list":null,"apc_paid":null,"fwci":4.8309,"has_fulltext":false,"cited_by_count":41,"citation_normalized_percentile":{"value":0.95844387,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"57","issue":"10","first_page":"2476","last_page":"2489"},"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/T11520","display_name":"Advanced Thermodynamics and Statistical Mechanics","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/3109","display_name":"Statistical and Nonlinear Physics"},"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.998199999332428,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.8495816588401794},{"id":"https://openalex.org/keywords/non-equilibrium-thermodynamics","display_name":"Non-equilibrium thermodynamics","score":0.5782135128974915},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.5693544149398804},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5692781805992126},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.5402386784553528},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.5381174683570862},{"id":"https://openalex.org/keywords/free-energy-perturbation","display_name":"Free energy perturbation","score":0.5307345986366272},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5028428435325623},{"id":"https://openalex.org/keywords/work","display_name":"Work (physics)","score":0.4702134430408478},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.44916635751724243},{"id":"https://openalex.org/keywords/monte-carlo-method","display_name":"Monte Carlo method","score":0.4289964437484741},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3822556138038635},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.26979881525039673},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.22661125659942627},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.12987694144248962}],"concepts":[{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.8495816588401794},{"id":"https://openalex.org/C74859849","wikidata":"https://www.wikidata.org/wiki/Q2466686","display_name":"Non-equilibrium thermodynamics","level":2,"score":0.5782135128974915},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.5693544149398804},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5692781805992126},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.5402386784553528},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.5381174683570862},{"id":"https://openalex.org/C162641036","wikidata":"https://www.wikidata.org/wiki/Q5500215","display_name":"Free energy perturbation","level":3,"score":0.5307345986366272},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5028428435325623},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.4702134430408478},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.44916635751724243},{"id":"https://openalex.org/C19499675","wikidata":"https://www.wikidata.org/wiki/Q232207","display_name":"Monte Carlo method","level":2,"score":0.4289964437484741},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3822556138038635},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.26979881525039673},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.22661125659942627},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.12987694144248962},{"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/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/acs.jcim.7b00001","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.7b00001","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"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Clean water and sanitation","score":0.5099999904632568,"id":"https://metadata.un.org/sdg/6"},{"display_name":"Affordable and clean energy","score":0.4300000071525574,"id":"https://metadata.un.org/sdg/7"}],"awards":[{"id":"https://openalex.org/G616138072","display_name":null,"funder_award_id":"21173082","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":124,"referenced_works":["https://openalex.org/W1482044830","https://openalex.org/W1509738111","https://openalex.org/W1561412729","https://openalex.org/W1574733194","https://openalex.org/W1625910593","https://openalex.org/W1968755416","https://openalex.org/W1970881303","https://openalex.org/W1970973025","https://openalex.org/W1973127256","https://openalex.org/W1975144775","https://openalex.org/W1976161355","https://openalex.org/W1980075189","https://openalex.org/W1980618423","https://openalex.org/W1980787308","https://openalex.org/W1981355899","https://openalex.org/W1986411697","https://openalex.org/W1988636074","https://openalex.org/W1992471418","https://openalex.org/W1997151511","https://openalex.org/W2000219995","https://openalex.org/W2003939057","https://openalex.org/W2004360272","https://openalex.org/W2006228399","https://openalex.org/W2008350744","https://openalex.org/W2009647460","https://openalex.org/W2011215428","https://openalex.org/W2012556902","https://openalex.org/W2014236103","https://openalex.org/W2014889017","https://openalex.org/W2017544790","https://openalex.org/W2020072134","https://openalex.org/W2021820673","https://openalex.org/W2023218614","https://openalex.org/W2023400093","https://openalex.org/W2024762727","https://openalex.org/W2026172453","https://openalex.org/W2027639883","https://openalex.org/W2034465848","https://openalex.org/W2035078255","https://openalex.org/W2035266068","https://openalex.org/W2037519226","https://openalex.org/W2038046397","https://openalex.org/W2040008731","https://openalex.org/W2041189078","https://openalex.org/W2045053260","https://openalex.org/W2045304149","https://openalex.org/W2047631698","https://openalex.org/W2048599811","https://openalex.org/W2049562138","https://openalex.org/W2050394034","https://openalex.org/W2056674494","https://openalex.org/W2058938611","https://openalex.org/W2059885388","https://openalex.org/W2061926875","https://openalex.org/W2062845464","https://openalex.org/W2063206968","https://openalex.org/W2063667373","https://openalex.org/W2067174909","https://openalex.org/W2067468321","https://openalex.org/W2068465600","https://openalex.org/W2069297636","https://openalex.org/W2070753604","https://openalex.org/W2077037365","https://openalex.org/W2077709135","https://openalex.org/W2083164919","https://openalex.org/W2085120061","https://openalex.org/W2088825361","https://openalex.org/W2092157292","https://openalex.org/W2093347733","https://openalex.org/W2101430767","https://openalex.org/W2104529244","https://openalex.org/W2107029002","https://openalex.org/W2108065528","https://openalex.org/W2109816957","https://openalex.org/W2110183365","https://openalex.org/W2113770791","https://openalex.org/W2122685069","https://openalex.org/W2127522551","https://openalex.org/W2128796937","https://openalex.org/W2138071432","https://openalex.org/W2140151763","https://openalex.org/W2141916737","https://openalex.org/W2147993766","https://openalex.org/W2149263899","https://openalex.org/W2149801992","https://openalex.org/W2149858634","https://openalex.org/W2153383876","https://openalex.org/W2154881815","https://openalex.org/W2157599496","https://openalex.org/W2162192337","https://openalex.org/W2167068661","https://openalex.org/W2168180530","https://openalex.org/W2169033132","https://openalex.org/W2171742422","https://openalex.org/W2202121067","https://openalex.org/W2233414950","https://openalex.org/W2237020303","https://openalex.org/W2239920366","https://openalex.org/W2271477918","https://openalex.org/W2290500375","https://openalex.org/W2298838299","https://openalex.org/W2314876602","https://openalex.org/W2317553180","https://openalex.org/W2321484219","https://openalex.org/W2322926336","https://openalex.org/W2323230956","https://openalex.org/W2325996472","https://openalex.org/W2333104569","https://openalex.org/W2333168323","https://openalex.org/W2333449483","https://openalex.org/W2338036129","https://openalex.org/W2340655488","https://openalex.org/W2344666683","https://openalex.org/W2425952286","https://openalex.org/W2462345104","https://openalex.org/W2477754403","https://openalex.org/W2486599789","https://openalex.org/W2538906484","https://openalex.org/W2599323046","https://openalex.org/W3099461197","https://openalex.org/W3105343730","https://openalex.org/W3105581675","https://openalex.org/W4242320431","https://openalex.org/W4298852971"],"related_works":["https://openalex.org/W2067207114","https://openalex.org/W3175840220","https://openalex.org/W2049601662","https://openalex.org/W2237020303","https://openalex.org/W2050023963","https://openalex.org/W2089807142","https://openalex.org/W2116929165","https://openalex.org/W2036024373","https://openalex.org/W1978483079","https://openalex.org/W2024556718"],"abstract_inverted_index":{"The":[0,16,76],"partitioning":[1],"of":[2,13,32,61,66,87,181,248,257,286,303],"solute":[3,20,294],"molecules":[4,23,295,316],"between":[5,18,70,149,266],"immiscible":[6],"solvents":[7],"with":[8],"significantly":[9],"different":[10],"polarities":[11],"is":[12,143,189],"great":[14],"importance.":[15],"polarization":[17],"the":[19,30,33,58,62,91,98,104,130,134,150,164,170,179,182,186,196,228,232,243,249,255,258,263,267,271,275,284,287,293,301,304,309,314],"and":[21,72,97,152,210,262,270],"solvent":[22],"plays":[24],"an":[25],"essential":[26],"role":[27],"in":[28,133,146,201,274,296],"determining":[29],"solubility":[31],"solute,":[34],"which":[35,299],"makes":[36],"computational":[37],"studies":[38],"utilizing":[39],"molecular":[40],"mechanics":[41,48],"(MM)":[42],"rather":[43],"difficult.":[44],"In":[45,55,158],"contrast,":[46],"quantum":[47],"(QM)":[49],"can":[50,214],"provide":[51],"more":[52],"reliable":[53],"predictions.":[54],"this":[56,127,155,159,202,204],"work,":[57,160],"partition":[59],"coefficients":[60],"side":[63],"chain":[64],"analogs":[65],"some":[67],"amino":[68],"acids":[69],"water":[71],"chloroform":[73],"were":[74,81,101],"computed.":[75],"QM":[77,138,153,233,250,268],"solvation":[78,197],"free":[79,198],"energies":[80],"calculated":[82],"indirectly":[83],"via":[84],"a":[85,167,176,191,220,281],"series":[86],"MM":[88,151,244,272],"states":[89],"using":[90,107],"multistate":[92],"Bennett":[93],"acceptance":[94],"ratio":[95],"(MBAR)":[96],"MM-to-QM":[99,205],"corrections":[100],"applied":[102],"at":[103],"two":[105,211],"endpoints":[106],"thermodynamic":[108,306],"perturbation":[109],"(TP).":[110],"Previously,":[111],"it":[112],"has":[113],"been":[114],"shown":[115],"(Jia":[116],"et":[117],"al.":[118],"J.":[119],"Chem.":[120],"Theory":[121],"Comput.":[122],"2016,":[123],"12,":[124],"499\u2013511)":[125],"that":[126,173,231],"method":[128,156],"provides":[129],"minimal":[131],"variance":[132],"results":[135,229,241],"without":[136],"running":[137],"simulations.":[139,226],"However,":[140,227],"if":[141],"there":[142],"insufficient":[144],"overlap":[145],"phase":[147],"space":[148],"Hamiltonians,":[154],"fails.":[157],"we":[161],"propose,":[162],"for":[163,178,195,283,292,313],"first":[165,276],"time,":[166],"quantity":[168],"termed":[169],"reweighting":[171,187],"entropy":[172,188],"serves":[174],"as":[175],"metric":[177],"reliability":[180],"TP":[183],"calculations.":[184],"If":[185],"below":[190],"certain":[192],"threshold":[193],"(0.65":[194],"energy":[199],"calculations":[200],"work),":[203],"correction":[206],"should":[207],"be":[208,215],"avoided":[209],"alternative":[212],"methods":[213,234,251],"employed":[216],"by":[217],"either":[218],"introducing":[219],"semiempirical":[221],"state":[222],"or":[223],"conducting":[224],"nonequilibrium":[225],"show":[230],"are":[235,252,317],"not":[236],"guaranteed":[237],"to":[238],"yield":[239],"better":[240],"than":[242],"methods.":[245],"Further":[246],"improvement":[247],"imperative,":[253],"especially":[254],"treatment":[256],"van":[259,288],"der":[260,289],"Waals":[261,290],"electrostatic":[264],"interactions":[265],"region":[269,273],"shell.":[277],"We":[278],"also":[279,318],"propose":[280],"scheme":[282],"calculation":[285],"parameters":[291,312],"nonaqueous":[297],"solvent,":[298],"improves":[300],"quality":[302],"computed":[305],"properties.":[307],"Furthermore,":[308],"force":[310],"field":[311],"sulfur-containing":[315],"optimized.":[319]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":7},{"year":2019,"cited_by_count":8},{"year":2018,"cited_by_count":8},{"year":2017,"cited_by_count":3}],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2017-10-06T00:00:00"}
