{"id":"https://openalex.org/W2601204709","doi":"https://doi.org/10.1021/acs.jcim.6b00678","title":"Molecular Dynamics in Mixed Solvents Reveals Protein\u2013Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions","display_name":"Molecular Dynamics in Mixed Solvents Reveals Protein\u2013Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions","publication_year":2017,"publication_date":"2017-03-20","ids":{"openalex":"https://openalex.org/W2601204709","doi":"https://doi.org/10.1021/acs.jcim.6b00678","mag":"2601204709","pmid":"https://pubmed.ncbi.nlm.nih.gov/28318252"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.6b00678","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6b00678","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"http://hdl.handle.net/11336/55591","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5023804925","display_name":"Juan Pablo Arcon","orcid":"https://orcid.org/0000-0003-3350-1576"},"institutions":[{"id":"https://openalex.org/I151201029","display_name":"Consejo Nacional de Investigaciones Cient\u00edficas y T\u00e9cnicas","ror":"https://ror.org/03cqe8w59","country_code":"AR","type":"government","lineage":["https://openalex.org/I151201029","https://openalex.org/I4210123736","https://openalex.org/I4387155568"]},{"id":"https://openalex.org/I24354313","display_name":"Universidad de Buenos Aires","ror":"https://ror.org/0081fs513","country_code":"AR","type":"education","lineage":["https://openalex.org/I24354313"]},{"id":"https://openalex.org/I53241121","display_name":"Fundaci\u00f3n Ciencias Exactas y Naturales","ror":"https://ror.org/05rxmkq09","country_code":"AR","type":"nonprofit","lineage":["https://openalex.org/I53241121"]}],"countries":["AR"],"is_corresponding":false,"raw_author_name":"Juan Pablo Arcon","raw_affiliation_strings":["Departamento\rde Qu\u00edmica Biol\u00f3gica e IQUIBICEN-CONICET, Facultad de\rCiencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabell\u00f3n 2, C1428EHA Ciudad de Buenos Aires, Argentina"],"raw_orcid":"https://orcid.org/0000-0003-3350-1576","affiliations":[{"raw_affiliation_string":"Departamento\rde Qu\u00edmica Biol\u00f3gica e IQUIBICEN-CONICET, Facultad de\rCiencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabell\u00f3n 2, C1428EHA Ciudad de Buenos Aires, Argentina","institution_ids":["https://openalex.org/I53241121","https://openalex.org/I151201029","https://openalex.org/I24354313"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081101274","display_name":"Lucas A. Defelipe","orcid":"https://orcid.org/0000-0001-7859-7300"},"institutions":[{"id":"https://openalex.org/I151201029","display_name":"Consejo Nacional de Investigaciones Cient\u00edficas y T\u00e9cnicas","ror":"https://ror.org/03cqe8w59","country_code":"AR","type":"government","lineage":["https://openalex.org/I151201029","https://openalex.org/I4210123736","https://openalex.org/I4387155568"]},{"id":"https://openalex.org/I24354313","display_name":"Universidad de Buenos Aires","ror":"https://ror.org/0081fs513","country_code":"AR","type":"education","lineage":["https://openalex.org/I24354313"]},{"id":"https://openalex.org/I53241121","display_name":"Fundaci\u00f3n Ciencias Exactas y Naturales","ror":"https://ror.org/05rxmkq09","country_code":"AR","type":"nonprofit","lineage":["https://openalex.org/I53241121"]}],"countries":["AR"],"is_corresponding":false,"raw_author_name":"Lucas A. Defelipe","raw_affiliation_strings":["Departamento\rde Qu\u00edmica Biol\u00f3gica e IQUIBICEN-CONICET, Facultad de\rCiencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabell\u00f3n 2, C1428EHA Ciudad de Buenos Aires, Argentina"],"raw_orcid":"https://orcid.org/0000-0001-7859-7300","affiliations":[{"raw_affiliation_string":"Departamento\rde Qu\u00edmica Biol\u00f3gica e IQUIBICEN-CONICET, Facultad de\rCiencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabell\u00f3n 2, C1428EHA Ciudad de Buenos Aires, Argentina","institution_ids":["https://openalex.org/I53241121","https://openalex.org/I151201029","https://openalex.org/I24354313"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048854608","display_name":"Carlos P. Modenutti","orcid":"https://orcid.org/0000-0001-5352-7234"},"institutions":[{"id":"https://openalex.org/I151201029","display_name":"Consejo Nacional de Investigaciones Cient\u00edficas y T\u00e9cnicas","ror":"https://ror.org/03cqe8w59","country_code":"AR","type":"government","lineage":["https://openalex.org/I151201029","https://openalex.org/I4210123736","https://openalex.org/I4387155568"]},{"id":"https://openalex.org/I24354313","display_name":"Universidad de Buenos Aires","ror":"https://ror.org/0081fs513","country_code":"AR","type":"education","lineage":["https://openalex.org/I24354313"]},{"id":"https://openalex.org/I53241121","display_name":"Fundaci\u00f3n Ciencias Exactas y Naturales","ror":"https://ror.org/05rxmkq09","country_code":"AR","type":"nonprofit","lineage":["https://openalex.org/I53241121"]}],"countries":["AR"],"is_corresponding":false,"raw_author_name":"Carlos P. Modenutti","raw_affiliation_strings":["Departamento\rde Qu\u00edmica Biol\u00f3gica e IQUIBICEN-CONICET, Facultad de\rCiencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabell\u00f3n 2, C1428EHA Ciudad de Buenos Aires, Argentina"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento\rde Qu\u00edmica Biol\u00f3gica e IQUIBICEN-CONICET, Facultad de\rCiencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabell\u00f3n 2, C1428EHA Ciudad de Buenos Aires, Argentina","institution_ids":["https://openalex.org/I53241121","https://openalex.org/I151201029","https://openalex.org/I24354313"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089014450","display_name":"Elias D. L\u00f3pez","orcid":"https://orcid.org/0000-0002-9956-0010"},"institutions":[{"id":"https://openalex.org/I151201029","display_name":"Consejo Nacional de Investigaciones Cient\u00edficas y T\u00e9cnicas","ror":"https://ror.org/03cqe8w59","country_code":"AR","type":"government","lineage":["https://openalex.org/I151201029","https://openalex.org/I4210123736","https://openalex.org/I4387155568"]},{"id":"https://openalex.org/I24354313","display_name":"Universidad de Buenos Aires","ror":"https://ror.org/0081fs513","country_code":"AR","type":"education","lineage":["https://openalex.org/I24354313"]},{"id":"https://openalex.org/I53241121","display_name":"Fundaci\u00f3n Ciencias Exactas y Naturales","ror":"https://ror.org/05rxmkq09","country_code":"AR","type":"nonprofit","lineage":["https://openalex.org/I53241121"]}],"countries":["AR"],"is_corresponding":false,"raw_author_name":"Elias D. L\u00f3pez","raw_affiliation_strings":["Departamento\rde Qu\u00edmica Biol\u00f3gica e IQUIBICEN-CONICET, Facultad de\rCiencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabell\u00f3n 2, C1428EHA Ciudad de Buenos Aires, Argentina"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento\rde Qu\u00edmica Biol\u00f3gica e IQUIBICEN-CONICET, Facultad de\rCiencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabell\u00f3n 2, C1428EHA Ciudad de Buenos Aires, Argentina","institution_ids":["https://openalex.org/I53241121","https://openalex.org/I151201029","https://openalex.org/I24354313"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004496357","display_name":"Daniel \u00c1lvarez-Garc\u00eda","orcid":"https://orcid.org/0000-0002-2867-5005"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Daniel Alvarez-Garcia","raw_affiliation_strings":["Discngine, 33 rue du Fauburg Saint-Antoine, 75011 Paris, France"],"raw_orcid":"https://orcid.org/0000-0002-2867-5005","affiliations":[{"raw_affiliation_string":"Discngine, 33 rue du Fauburg Saint-Antoine, 75011 Paris, France","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037789245","display_name":"Xavier Barril","orcid":"https://orcid.org/0000-0002-0281-1347"},"institutions":[{"id":"https://openalex.org/I11932220","display_name":"Instituci\u00f3 Catalana de Recerca i Estudis Avan\u00e7ats","ror":"https://ror.org/0371hy230","country_code":"ES","type":"nonprofit","lineage":["https://openalex.org/I11932220"]},{"id":"https://openalex.org/I4388891874","display_name":"Institut de Biomedicina de la Universitat de Barcelona","ror":"https://ror.org/01y43zx14","country_code":null,"type":"education","lineage":["https://openalex.org/I4388891874","https://openalex.org/I71999127"]},{"id":"https://openalex.org/I71999127","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57","country_code":"ES","type":"education","lineage":["https://openalex.org/I71999127"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Xavier Barril","raw_affiliation_strings":["Catalan Institution for Research and Advanced Studies (ICREA), Passeig Llu\u00eds Companys 23, 08010 Barcelona, Spain","Institut\rde Biomedicina de la Universitat de Barcelona (IBUB) and Facultat\rde Farm\u00e0cia, Universitat de Barcelona, Av. Joan XXIII s/n, 08028 Barcelona, Spain","Institut de Biomedicina de la Universitat de Barcelona (IBUB) and Facultat de Farmacia, Universitat de Barcelona, Av. Joan XXIII s/n, 08028 Barcelona, Spain"],"raw_orcid":"https://orcid.org/0000-0002-0281-1347","affiliations":[{"raw_affiliation_string":"Catalan Institution for Research and Advanced Studies (ICREA), Passeig Llu\u00eds Companys 23, 08010 Barcelona, Spain","institution_ids":["https://openalex.org/I11932220"]},{"raw_affiliation_string":"Institut\rde Biomedicina de la Universitat de Barcelona (IBUB) and Facultat\rde Farm\u00e0cia, Universitat de Barcelona, Av. Joan XXIII s/n, 08028 Barcelona, Spain","institution_ids":["https://openalex.org/I71999127","https://openalex.org/I4388891874"]},{"raw_affiliation_string":"Institut de Biomedicina de la Universitat de Barcelona (IBUB) and Facultat de Farmacia, Universitat de Barcelona, Av. Joan XXIII s/n, 08028 Barcelona, Spain","institution_ids":["https://openalex.org/I4388891874","https://openalex.org/I71999127"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035789659","display_name":"Adri\u00e1n G. Turjanski","orcid":"https://orcid.org/0000-0003-2190-137X"},"institutions":[{"id":"https://openalex.org/I151201029","display_name":"Consejo Nacional de Investigaciones Cient\u00edficas y T\u00e9cnicas","ror":"https://ror.org/03cqe8w59","country_code":"AR","type":"government","lineage":["https://openalex.org/I151201029","https://openalex.org/I4210123736","https://openalex.org/I4387155568"]},{"id":"https://openalex.org/I24354313","display_name":"Universidad de Buenos Aires","ror":"https://ror.org/0081fs513","country_code":"AR","type":"education","lineage":["https://openalex.org/I24354313"]},{"id":"https://openalex.org/I53241121","display_name":"Fundaci\u00f3n Ciencias Exactas y Naturales","ror":"https://ror.org/05rxmkq09","country_code":"AR","type":"nonprofit","lineage":["https://openalex.org/I53241121"]}],"countries":["AR"],"is_corresponding":false,"raw_author_name":"Adri\u00e1n G. Turjanski","raw_affiliation_strings":["Departamento\rde Qu\u00edmica Biol\u00f3gica e IQUIBICEN-CONICET, Facultad de\rCiencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabell\u00f3n 2, C1428EHA Ciudad de Buenos Aires, Argentina"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento\rde Qu\u00edmica Biol\u00f3gica e IQUIBICEN-CONICET, Facultad de\rCiencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabell\u00f3n 2, C1428EHA Ciudad de Buenos Aires, Argentina","institution_ids":["https://openalex.org/I53241121","https://openalex.org/I151201029","https://openalex.org/I24354313"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5089022257","display_name":"Marcelo A. Mart\u00ed","orcid":"https://orcid.org/0000-0002-7911-9340"},"institutions":[{"id":"https://openalex.org/I151201029","display_name":"Consejo Nacional de Investigaciones Cient\u00edficas y T\u00e9cnicas","ror":"https://ror.org/03cqe8w59","country_code":"AR","type":"government","lineage":["https://openalex.org/I151201029","https://openalex.org/I4210123736","https://openalex.org/I4387155568"]},{"id":"https://openalex.org/I24354313","display_name":"Universidad de Buenos Aires","ror":"https://ror.org/0081fs513","country_code":"AR","type":"education","lineage":["https://openalex.org/I24354313"]},{"id":"https://openalex.org/I53241121","display_name":"Fundaci\u00f3n Ciencias Exactas y Naturales","ror":"https://ror.org/05rxmkq09","country_code":"AR","type":"nonprofit","lineage":["https://openalex.org/I53241121"]}],"countries":["AR"],"is_corresponding":false,"raw_author_name":"Marcelo A. Mart\u00ed","raw_affiliation_strings":["Departamento\rde Qu\u00edmica Biol\u00f3gica e IQUIBICEN-CONICET, Facultad de\rCiencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabell\u00f3n 2, C1428EHA Ciudad de Buenos Aires, Argentina"],"raw_orcid":"https://orcid.org/0000-0002-7911-9340","affiliations":[{"raw_affiliation_string":"Departamento\rde Qu\u00edmica Biol\u00f3gica e IQUIBICEN-CONICET, Facultad de\rCiencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabell\u00f3n 2, C1428EHA Ciudad de Buenos Aires, Argentina","institution_ids":["https://openalex.org/I53241121","https://openalex.org/I151201029","https://openalex.org/I24354313"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":8,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":3.1407,"has_fulltext":false,"cited_by_count":107,"citation_normalized_percentile":{"value":0.92439784,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"57","issue":"4","first_page":"846","last_page":"863"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","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/T10044","display_name":"Protein Structure and Dynamics","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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11162","display_name":"Enzyme Structure and Function","score":0.9954000115394592,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.7563456296920776},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.6783304810523987},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4963868260383606},{"id":"https://openalex.org/keywords/protein\u2013ligand-docking","display_name":"Protein\u2013ligand docking","score":0.4956117868423462},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.44906559586524963},{"id":"https://openalex.org/keywords/dynamics","display_name":"Dynamics (music)","score":0.43491360545158386},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.4158414304256439},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4014742374420166},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.385659784078598},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.38033542037010193},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.3363780975341797},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.20887744426727295},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.19049111008644104},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.16514897346496582},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.09857228398323059},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.07624161243438721},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.07159939408302307}],"concepts":[{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7563456296920776},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6783304810523987},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4963868260383606},{"id":"https://openalex.org/C77319485","wikidata":"https://www.wikidata.org/wiki/Q7251520","display_name":"Protein\u2013ligand docking","level":4,"score":0.4956117868423462},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.44906559586524963},{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.43491360545158386},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.4158414304256439},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4014742374420166},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.385659784078598},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.38033542037010193},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3363780975341797},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.20887744426727295},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.19049111008644104},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.16514897346496582},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.09857228398323059},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.07624161243438721},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.07159939408302307},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C24890656","wikidata":"https://www.wikidata.org/wiki/Q82811","display_name":"Acoustics","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":"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":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"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},{"descriptor_ui":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.6b00678","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6b00678","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:28318252","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/28318252","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":"pmid:29897744","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/29897744","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:ri.conicet.gov.ar:11336/55591","is_oa":true,"landing_page_url":"http://hdl.handle.net/11336/55591","pdf_url":null,"source":{"id":"https://openalex.org/S4306402455","display_name":"CONICET Digital (CONICET)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210148385","host_organization_name":"Biomedicine Research Institute of Buenos Aires - CONICET - Partner Institute of the Max Planck Society","host_organization_lineage":["https://openalex.org/I4210148385"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-sa","license_id":"https://openalex.org/licenses/cc-by-nc-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"pmh:oai:ri.conicet.gov.ar:11336/55591","is_oa":true,"landing_page_url":"http://hdl.handle.net/11336/55591","pdf_url":null,"source":{"id":"https://openalex.org/S4306402455","display_name":"CONICET Digital (CONICET)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210148385","host_organization_name":"Biomedicine Research Institute of Buenos Aires - CONICET - Partner Institute of the Max Planck Society","host_organization_lineage":["https://openalex.org/I4210148385"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-sa","license_id":"https://openalex.org/licenses/cc-by-nc-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","score":0.5600000023841858,"display_name":"Affordable and clean energy"}],"awards":[{"id":"https://openalex.org/G114611346","display_name":null,"funder_award_id":"PIP 112 201101 0085","funder_id":"https://openalex.org/F4320321594","funder_display_name":"Consejo Nacional de Investigaciones Cient\u00edficas y T\u00e9cnicas"},{"id":"https://openalex.org/G4027191595","display_name":null,"funder_award_id":"PICTO-2012-0057","funder_id":"https://openalex.org/F4320334832","funder_display_name":"Agencia Nacional de Promoci\u00f3n Cient\u00edfica y Tecnol\u00f3gica"},{"id":"https://openalex.org/G6055680192","display_name":null,"funder_award_id":"SAF2015-68749-R","funder_id":"https://openalex.org/F4320321837","funder_display_name":"Ministerio de Econom\u00eda y Competitividad"},{"id":"https://openalex.org/G7664937570","display_name":null,"funder_award_id":"UBACyT012","funder_id":"https://openalex.org/F4320323257","funder_display_name":"Universidad de Buenos Aires"},{"id":"https://openalex.org/G8517662398","display_name":"B\u00fasqueda de nuevos f\u00e1rmacos antitubercul\u00ednicos en condiciones de estr\u00e9s nitro/oxidativo, un enfoque dial\u00e9ctico te\u00f3rico-experimental","funder_award_id":"PICTO-2012-0057","funder_id":"https://openalex.org/F4320334832","funder_display_name":"Agencia Nacional de Promoci\u00f3n Cient\u00edfica y Tecnol\u00f3gica"}],"funders":[{"id":"https://openalex.org/F4320321594","display_name":"Consejo Nacional de Investigaciones Cient\u00edficas y T\u00e9cnicas","ror":"https://ror.org/03cqe8w59"},{"id":"https://openalex.org/F4320321837","display_name":"Ministerio de Econom\u00eda y Competitividad","ror":"https://ror.org/034900433"},{"id":"https://openalex.org/F4320323257","display_name":"Universidad de Buenos Aires","ror":"https://ror.org/0081fs513"},{"id":"https://openalex.org/F4320334832","display_name":"Agencia Nacional de Promoci\u00f3n Cient\u00edfica y Tecnol\u00f3gica","ror":"https://ror.org/03stxzb56"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":49,"referenced_works":["https://openalex.org/W1543802335","https://openalex.org/W1563176955","https://openalex.org/W1892290673","https://openalex.org/W1962871751","https://openalex.org/W1964033447","https://openalex.org/W1968319881","https://openalex.org/W1971652848","https://openalex.org/W1972091733","https://openalex.org/W1973205046","https://openalex.org/W1980337077","https://openalex.org/W1982030445","https://openalex.org/W1995089537","https://openalex.org/W1995206879","https://openalex.org/W1996989886","https://openalex.org/W1997036507","https://openalex.org/W2001996470","https://openalex.org/W2004822259","https://openalex.org/W2005207504","https://openalex.org/W2007112624","https://openalex.org/W2019048640","https://openalex.org/W2019436548","https://openalex.org/W2021268536","https://openalex.org/W2039127550","https://openalex.org/W2046667071","https://openalex.org/W2053871336","https://openalex.org/W2062051632","https://openalex.org/W2074053793","https://openalex.org/W2081719547","https://openalex.org/W2083431520","https://openalex.org/W2105668062","https://openalex.org/W2130479394","https://openalex.org/W2142868265","https://openalex.org/W2144288821","https://openalex.org/W2148455294","https://openalex.org/W2151884301","https://openalex.org/W2152864198","https://openalex.org/W2154670681","https://openalex.org/W2155136555","https://openalex.org/W2164088236","https://openalex.org/W2168865322","https://openalex.org/W2266013672","https://openalex.org/W2313116527","https://openalex.org/W2330936115","https://openalex.org/W2333149052","https://openalex.org/W2333804696","https://openalex.org/W2419668291","https://openalex.org/W2440786981","https://openalex.org/W4232872069","https://openalex.org/W4285724617"],"related_works":["https://openalex.org/W1581147483","https://openalex.org/W4310018788","https://openalex.org/W2329052364","https://openalex.org/W2162967120","https://openalex.org/W1567411871","https://openalex.org/W2301625241","https://openalex.org/W2553094381","https://openalex.org/W2072180710","https://openalex.org/W2794807012","https://openalex.org/W2037320233"],"abstract_inverted_index":{"One":[0],"of":[1,14,26,37,53,60,81,95,109,121,132,158,210,242,251,260],"the":[2,8,12,51,101,142,152,156,168,174,229],"most":[3],"important":[4],"biological":[5],"processes":[6],"at":[7],"molecular":[9,46,188],"level":[10],"is":[11,25,97,163],"formation":[13],"protein-ligand":[15,73,181,213],"complexes.":[16],"Therefore,":[17],"determining":[18],"their":[19,85],"structure":[20],"and":[21,29,71,84,92,125,183,190,203,245,247],"underlying":[22],"key":[23],"interactions":[24,61],"paramount":[27],"relevance":[28],"has":[30],"direct":[31],"applications":[32],"in":[33,50,113,167,240],"drug":[34],"development.":[35],"Because":[36],"its":[38,43],"low":[39],"cost":[40],"relative":[41,258],"to":[42,66,129,151,186,235],"experimental":[44],"sibling,":[45],"dynamics":[47],"(MD)":[48],"simulations":[49,108],"presence":[52],"different":[54,82,111,180],"solvent":[55,144,176,230],"probes":[56,83],"mimicking":[57],"specific":[58],"types":[59],"have":[62,105],"been":[63],"increasingly":[64],"used":[65,184,234],"analyze":[67],"protein":[68,153],"binding":[69,192,253],"sites":[70,177,205,231],"reveal":[72],"interaction":[74],"hot":[75],"spots.":[76],"However,":[77],"a":[78,90,130,160],"systematic":[79],"comparison":[80],"real":[86],"predictive":[87],"power":[88],"from":[89],"quantitative":[91],"thermodynamic":[93],"point":[94],"view":[96],"still":[98],"missing.":[99],"In":[100],"present":[102],"work,":[103],"we":[104,140,172,225],"performed":[106],"MD":[107],"18":[110],"proteins":[112],"pure":[114],"water":[115,119,202],"as":[116,118,147],"well":[117],"mixtures":[120],"ethanol,":[122],"acetamide,":[123],"acetonitrile":[124],"methylammonium":[126],"acetate,":[127],"leading":[128],"total":[131],"5.4":[133],"\u03bcs":[134],"simulation":[135],"time.":[136],"For":[137],"each":[138],"system,":[139],"determined":[141],"corresponding":[143],"sites,":[145],"defined":[146],"space":[148],"regions":[149],"adjacent":[150],"surface":[154],"where":[155],"probability":[157],"finding":[159],"probe":[161],"atom":[162],"higher":[164],"than":[165],"that":[166,199,217,248],"bulk":[169],"solvent.":[170],"Finally,":[171],"compared":[173],"identified":[175],"with":[178,219,257],"121":[179],"complexes":[182],"them":[185],"perform":[187],"docking":[189,239],"ligand":[191,238,252,261],"free":[193,254],"energy":[194],"estimates.":[195],"Our":[196],"results":[197],"show":[198,227],"combining":[200],"solely":[201],"ethanol":[204],"allows":[206],"sampling":[207],"over":[208],"70%":[209],"all":[211],"possible":[212],"interactions,":[214],"especially":[215],"those":[216],"coincide":[218],"ligand-based":[220],"pharmacophoric":[221],"points.":[222],"Most":[223],"important,":[224],"also":[226],"how":[228],"can":[232,263],"be":[233,264],"significantly":[236],"improve":[237],"terms":[241],"both":[243],"accuracy":[244],"precision,":[246],"accurate":[249],"predictions":[250],"energies,":[255],"along":[256],"ranking":[259],"affinity,":[262],"performed.":[265]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":16},{"year":2024,"cited_by_count":22},{"year":2023,"cited_by_count":9},{"year":2022,"cited_by_count":15},{"year":2021,"cited_by_count":11},{"year":2020,"cited_by_count":9},{"year":2019,"cited_by_count":8},{"year":2018,"cited_by_count":8},{"year":2017,"cited_by_count":3}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}