{"id":"https://openalex.org/W4315630737","doi":"https://doi.org/10.1021/acs.jcim.2c01104","title":"Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field","display_name":"Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field","publication_year":2023,"publication_date":"2023-01-11","ids":{"openalex":"https://openalex.org/W4315630737","doi":"https://doi.org/10.1021/acs.jcim.2c01104","pmid":"https://pubmed.ncbi.nlm.nih.gov/36630702"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c01104","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c01104","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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5009999140","display_name":"Federico N. Pedron","orcid":"https://orcid.org/0000-0002-9011-2895"},"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":"Federico N. Pedron","raw_affiliation_strings":["CONICET - Universidad de Buenos Aires, Instituto de Qu\u00edmica-F\u00edsica de los Materiales, Medio Ambiente y Energ\u00eda (INQUIMAE), Ciudad Universitaria,\rPabell\u00f3n 2, C1428EHA Buenos Aires, Argentina","Facultad de Ciencias Exactas y Naturales, Departamento de Qu\u00edmica Inorg\u00e1nica, Anal\u00edtica y Qu\u00edmica F\u00edsica, Universidad de Buenos Aires, Intendente G\u00fciraldes 2160, C1428EHA Buenos Aires, Argentina"],"raw_orcid":"https://orcid.org/0000-0002-9011-2895","affiliations":[{"raw_affiliation_string":"CONICET - Universidad de Buenos Aires, Instituto de Qu\u00edmica-F\u00edsica de los Materiales, Medio Ambiente y Energ\u00eda (INQUIMAE), Ciudad Universitaria,\rPabell\u00f3n 2, C1428EHA Buenos Aires, Argentina","institution_ids":["https://openalex.org/I24354313","https://openalex.org/I151201029"]},{"raw_affiliation_string":"Facultad de Ciencias Exactas y Naturales, Departamento de Qu\u00edmica Inorg\u00e1nica, Anal\u00edtica y Qu\u00edmica F\u00edsica, Universidad de Buenos Aires, Intendente G\u00fciraldes 2160, C1428EHA Buenos Aires, Argentina","institution_ids":["https://openalex.org/I53241121","https://openalex.org/I24354313"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008926534","display_name":"Andresa Messias","orcid":"https://orcid.org/0000-0001-5749-3633"},"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":"Andresa Messias","raw_affiliation_strings":["CONICET - Universidad de Buenos Aires, Instituto de Qu\u00edmica-F\u00edsica de los Materiales, Medio Ambiente y Energ\u00eda (INQUIMAE), Ciudad Universitaria,\rPabell\u00f3n 2, C1428EHA Buenos Aires, Argentina","Facultad de Ciencias Exactas y Naturales, Departamento de Qu\u00edmica Inorg\u00e1nica, Anal\u00edtica y Qu\u00edmica F\u00edsica, Universidad de Buenos Aires, Intendente G\u00fciraldes 2160, C1428EHA Buenos Aires, Argentina"],"raw_orcid":"https://orcid.org/0000-0001-5749-3633","affiliations":[{"raw_affiliation_string":"CONICET - Universidad de Buenos Aires, Instituto de Qu\u00edmica-F\u00edsica de los Materiales, Medio Ambiente y Energ\u00eda (INQUIMAE), Ciudad Universitaria,\rPabell\u00f3n 2, C1428EHA Buenos Aires, Argentina","institution_ids":["https://openalex.org/I24354313","https://openalex.org/I151201029"]},{"raw_affiliation_string":"Facultad de Ciencias Exactas y Naturales, Departamento de Qu\u00edmica Inorg\u00e1nica, Anal\u00edtica y Qu\u00edmica F\u00edsica, Universidad de Buenos Aires, Intendente G\u00fciraldes 2160, C1428EHA Buenos Aires, Argentina","institution_ids":["https://openalex.org/I53241121","https://openalex.org/I24354313"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052410919","display_name":"Ari Zeida","orcid":"https://orcid.org/0000-0003-0938-287X"},"institutions":[{"id":"https://openalex.org/I180910786","display_name":"Universidad de la Rep\u00fablica de Uruguay","ror":"https://ror.org/030bbe882","country_code":"UY","type":"education","lineage":["https://openalex.org/I180910786"]}],"countries":["UY"],"is_corresponding":false,"raw_author_name":"Ari Zeida","raw_affiliation_strings":["Departamento de Bioqu\u00edmica and Centro de Investigaciones Biom\u00e9dicas (CEINBIO), Facultad de Medicina, Universidad de la Rep\u00fablica, Av. Gral. Flores 2125, 11800 Montevideo, Uruguay"],"raw_orcid":"https://orcid.org/0000-0003-0938-287X","affiliations":[{"raw_affiliation_string":"Departamento de Bioqu\u00edmica and Centro de Investigaciones Biom\u00e9dicas (CEINBIO), Facultad de Medicina, Universidad de la Rep\u00fablica, Av. Gral. Flores 2125, 11800 Montevideo, Uruguay","institution_ids":["https://openalex.org/I180910786"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048973716","display_name":"Adri\u00e1n E. Roitberg","orcid":"https://orcid.org/0000-0003-3963-8784"},"institutions":[{"id":"https://openalex.org/I33213144","display_name":"University of Florida","ror":"https://ror.org/02y3ad647","country_code":"US","type":"education","lineage":["https://openalex.org/I33213144"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Adri\u00e1n E. Roitberg","raw_affiliation_strings":["Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States"],"raw_orcid":"https://orcid.org/0000-0003-3963-8784","affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States","institution_ids":["https://openalex.org/I33213144"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5027457760","display_name":"Dar\u00edo A. Estr\u0131\u0301n","orcid":"https://orcid.org/0000-0002-5006-7225"},"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":true,"raw_author_name":"Dar\u00edo A. Estrin","raw_affiliation_strings":["CONICET - Universidad de Buenos Aires, Instituto de Qu\u00edmica-F\u00edsica de los Materiales, Medio Ambiente y Energ\u00eda (INQUIMAE), Ciudad Universitaria,\rPabell\u00f3n 2, C1428EHA Buenos Aires, Argentina","Facultad de Ciencias Exactas y Naturales, Departamento de Qu\u00edmica Inorg\u00e1nica, Anal\u00edtica y Qu\u00edmica F\u00edsica, Universidad de Buenos Aires, Intendente G\u00fciraldes 2160, C1428EHA Buenos Aires, Argentina"],"raw_orcid":"https://orcid.org/0000-0002-5006-7225","affiliations":[{"raw_affiliation_string":"CONICET - Universidad de Buenos Aires, Instituto de Qu\u00edmica-F\u00edsica de los Materiales, Medio Ambiente y Energ\u00eda (INQUIMAE), Ciudad Universitaria,\rPabell\u00f3n 2, C1428EHA Buenos Aires, Argentina","institution_ids":["https://openalex.org/I24354313","https://openalex.org/I151201029"]},{"raw_affiliation_string":"Facultad de Ciencias Exactas y Naturales, Departamento de Qu\u00edmica Inorg\u00e1nica, Anal\u00edtica y Qu\u00edmica F\u00edsica, Universidad de Buenos Aires, Intendente G\u00fciraldes 2160, C1428EHA Buenos Aires, Argentina","institution_ids":["https://openalex.org/I53241121","https://openalex.org/I24354313"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5027457760"],"corresponding_institution_ids":["https://openalex.org/I151201029","https://openalex.org/I24354313","https://openalex.org/I53241121"],"apc_list":null,"apc_paid":null,"fwci":2.9836,"has_fulltext":false,"cited_by_count":15,"citation_normalized_percentile":{"value":0.91140817,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"63","issue":"2","first_page":"595","last_page":"604"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9998999834060669,"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":0.9998999834060669,"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/T12381","display_name":"Electron Spin Resonance Studies","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"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/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/selenocysteine","display_name":"Selenocysteine","score":0.9790167808532715},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.7504922151565552},{"id":"https://openalex.org/keywords/cysteine","display_name":"Cysteine","score":0.7341344356536865},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.6507070064544678},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6368616223335266},{"id":"https://openalex.org/keywords/protonation","display_name":"Protonation","score":0.5905084609985352},{"id":"https://openalex.org/keywords/context","display_name":"Context (archaeology)","score":0.5236525535583496},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.5126949548721313},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.49358856678009033},{"id":"https://openalex.org/keywords/amino-acid","display_name":"Amino acid","score":0.4533769488334656},{"id":"https://openalex.org/keywords/molecular-mechanics","display_name":"Molecular mechanics","score":0.4389124810695648},{"id":"https://openalex.org/keywords/thiol","display_name":"Thiol","score":0.42352044582366943},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.16281619668006897},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.15809690952301025},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.09504622220993042},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.0854744017124176},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.0728239119052887}],"concepts":[{"id":"https://openalex.org/C2776087148","wikidata":"https://www.wikidata.org/wiki/Q408663","display_name":"Selenocysteine","level":4,"score":0.9790167808532715},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7504922151565552},{"id":"https://openalex.org/C2779201268","wikidata":"https://www.wikidata.org/wiki/Q186474","display_name":"Cysteine","level":3,"score":0.7341344356536865},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.6507070064544678},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6368616223335266},{"id":"https://openalex.org/C30095370","wikidata":"https://www.wikidata.org/wiki/Q899488","display_name":"Protonation","level":3,"score":0.5905084609985352},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.5236525535583496},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.5126949548721313},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.49358856678009033},{"id":"https://openalex.org/C515207424","wikidata":"https://www.wikidata.org/wiki/Q8066","display_name":"Amino acid","level":2,"score":0.4533769488334656},{"id":"https://openalex.org/C25057246","wikidata":"https://www.wikidata.org/wiki/Q1344441","display_name":"Molecular mechanics","level":3,"score":0.4389124810695648},{"id":"https://openalex.org/C2781324293","wikidata":"https://www.wikidata.org/wiki/Q220410","display_name":"Thiol","level":2,"score":0.42352044582366943},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.16281619668006897},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.15809690952301025},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.09504622220993042},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0854744017124176},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.0728239119052887},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.0},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000596","descriptor_name":"Amino Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000596","descriptor_name":"Amino Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000596","descriptor_name":"Amino Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003545","descriptor_name":"Cysteine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003545","descriptor_name":"Cysteine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003545","descriptor_name":"Cysteine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"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":"D017279","descriptor_name":"Selenocysteine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017279","descriptor_name":"Selenocysteine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017279","descriptor_name":"Selenocysteine","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":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.2c01104","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c01104","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:36630702","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36630702","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}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Clean water and sanitation","score":0.8399999737739563,"id":"https://metadata.un.org/sdg/6"}],"awards":[{"id":"https://openalex.org/G2395666913","display_name":null,"funder_award_id":"20020170100043B","funder_id":"https://openalex.org/F4320323257","funder_display_name":"Universidad de Buenos Aires"},{"id":"https://openalex.org/G3850560912","display_name":null,"funder_award_id":"PICT 2015-2761","funder_id":"https://openalex.org/F4320334832","funder_display_name":"Agencia Nacional de Promoci\u00f3n Cient\u00edfica y Tecnol\u00f3gica"},{"id":"https://openalex.org/G7217527595","display_name":null,"funder_award_id":"20020160100124BA","funder_id":"https://openalex.org/F4320323257","funder_display_name":"Universidad de Buenos Aires"},{"id":"https://openalex.org/G8001301442","display_name":null,"funder_award_id":"PICT 2016-3167","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/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":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":39,"referenced_works":["https://openalex.org/W1965354567","https://openalex.org/W1976161355","https://openalex.org/W1976499671","https://openalex.org/W1981368803","https://openalex.org/W1984235019","https://openalex.org/W1989060947","https://openalex.org/W1994105222","https://openalex.org/W2007898019","https://openalex.org/W2027408247","https://openalex.org/W2029079594","https://openalex.org/W2029667189","https://openalex.org/W2036042608","https://openalex.org/W2038758364","https://openalex.org/W2053665073","https://openalex.org/W2056728743","https://openalex.org/W2062962299","https://openalex.org/W2070753604","https://openalex.org/W2080964592","https://openalex.org/W2085094809","https://openalex.org/W2090063868","https://openalex.org/W2106140689","https://openalex.org/W2129017888","https://openalex.org/W2147993766","https://openalex.org/W2157547287","https://openalex.org/W2168433858","https://openalex.org/W2330294152","https://openalex.org/W2404280981","https://openalex.org/W2415431134","https://openalex.org/W2739439285","https://openalex.org/W2884072597","https://openalex.org/W2973097774","https://openalex.org/W2988435375","https://openalex.org/W3004055520","https://openalex.org/W3004712800","https://openalex.org/W3014144758","https://openalex.org/W3027308092","https://openalex.org/W3137606728","https://openalex.org/W3173107846","https://openalex.org/W4285254434"],"related_works":["https://openalex.org/W2007369531","https://openalex.org/W1996733108","https://openalex.org/W1988279278","https://openalex.org/W2182607276","https://openalex.org/W4294771207","https://openalex.org/W2081461182","https://openalex.org/W2036866634","https://openalex.org/W2129071110","https://openalex.org/W2069939770","https://openalex.org/W2049299116"],"abstract_inverted_index":{"Cysteine":[0],"is":[1,30],"a":[2,7,12,16,52],"common":[3],"amino":[4,28],"acid":[5],"with":[6],"thiol":[8],"group":[9],"that":[10],"plays":[11],"pivotal":[13],"role":[14],"in":[15,20,33,62,76,120,136],"variety":[17],"of":[18,110,113,125],"scenarios":[19],"redox":[21],"biochemistry.":[22],"In":[23,47],"contrast,":[24],"selenocysteine,":[25],"the":[26,104,108,111,116,143,148,152],"21st":[27],"acid,":[29],"only":[31],"present":[32,51],"25":[34],"human":[35],"proteins.":[36],"Classical":[37],"force-field":[38],"parameters":[39,57,74,84,114,144],"for":[40,58],"cysteine":[41,59],"and":[42,60,67,118,139],"selenocysteine":[43,61],"are":[44,79,133],"still":[45],"scarce.":[46],"this":[48,77],"context,":[49],"we":[50],"methodology":[53],"to":[54,87,151],"obtain":[55],"Lennard-Jones":[56],"different":[63],"physiologically":[64],"relevant":[65],"oxidation":[66],"protonation":[68],"states.":[69],"The":[70,83],"new":[71],"force":[72],"field":[73],"obtained":[75,93],"work":[78],"available":[80],"at":[81],"https://github.com/MALBECC/AMBER-parameters-database.":[82],"were":[85],"adjusted":[86],"reproduce":[88],"water":[89],"radial":[90],"distribution":[91],"functions":[92],"by":[94,106],"density":[95],"functional":[96],"theory":[97],"ab":[98],"initio":[99],"molecular":[100,122],"dynamics.":[101],"We":[102],"validated":[103],"results":[105],"evaluating":[107],"impact":[109],"choice":[112],"on":[115,142],"structure":[117,138],"dynamics":[119,123,140],"classical":[121],"simulations":[124],"representative":[126],"proteins":[127],"containing":[128],"catalytic":[129,153],"cysteine/selenocysteine":[130],"residues.":[131],"There":[132],"significant":[134],"changes":[135],"protein":[137],"depending":[141],"choice,":[145],"specifically":[146],"affecting":[147],"residues":[149],"close":[150],"sites.":[154]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":4}],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2025-10-10T00:00:00"}
