{"id":"https://openalex.org/W2562202281","doi":"https://doi.org/10.1021/acs.jcim.6b00513","title":"SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein\u2013Ligand Poses","display_name":"SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein\u2013Ligand Poses","publication_year":2017,"publication_date":"2017-01-03","ids":{"openalex":"https://openalex.org/W2562202281","doi":"https://doi.org/10.1021/acs.jcim.6b00513","mag":"2562202281","pmid":"https://pubmed.ncbi.nlm.nih.gov/28045518"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.6b00513","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6b00513","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":"letter","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/A5045279635","display_name":"Adam Pecina","orcid":"https://orcid.org/0000-0003-3890-7831"},"institutions":[{"id":"https://openalex.org/I4210145889","display_name":"Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry","ror":"https://ror.org/04nfjn472","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210145889"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Adam Pecina","raw_affiliation_strings":["Institute\rof Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo n\u00e1m. 2, 16610 Prague 6, Czech Republic"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute\rof Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo n\u00e1m. 2, 16610 Prague 6, Czech Republic","institution_ids":["https://openalex.org/I4210145889"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018229309","display_name":"Susanta Haldar","orcid":"https://orcid.org/0000-0001-8642-109X"},"institutions":[{"id":"https://openalex.org/I4210145889","display_name":"Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry","ror":"https://ror.org/04nfjn472","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210145889"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Susanta Haldar","raw_affiliation_strings":["Institute\rof Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo n\u00e1m. 2, 16610 Prague 6, Czech Republic"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute\rof Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo n\u00e1m. 2, 16610 Prague 6, Czech Republic","institution_ids":["https://openalex.org/I4210145889"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044807005","display_name":"Jind\u0159ich Fanfrl\u00edk","orcid":"https://orcid.org/0000-0002-1257-1201"},"institutions":[{"id":"https://openalex.org/I4210145889","display_name":"Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry","ror":"https://ror.org/04nfjn472","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210145889"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Jind\u0159ich Fanfrl\u00edk","raw_affiliation_strings":["Institute\rof Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo n\u00e1m. 2, 16610 Prague 6, Czech Republic"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute\rof Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo n\u00e1m. 2, 16610 Prague 6, Czech Republic","institution_ids":["https://openalex.org/I4210145889"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036790593","display_name":"Ren\u00e9 Meier","orcid":"https://orcid.org/0000-0002-1501-1349"},"institutions":[{"id":"https://openalex.org/I4210110463","display_name":"Leibniz Institute of Plant Biochemistry","ror":"https://ror.org/01mzk5576","country_code":"DE","type":"facility","lineage":["https://openalex.org/I315704651","https://openalex.org/I4210110463"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ren\u00e9 Meier","raw_affiliation_strings":["Leibniz Institute of Plant Biochemistry, Weinberg 3, 06120 Halle, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Leibniz Institute of Plant Biochemistry, Weinberg 3, 06120 Halle, Germany","institution_ids":["https://openalex.org/I4210110463"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077419236","display_name":"Jan \u0158ez\u00e1\u010d","orcid":"https://orcid.org/0000-0001-6849-7314"},"institutions":[{"id":"https://openalex.org/I4210145889","display_name":"Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry","ror":"https://ror.org/04nfjn472","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210145889"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Jan \u0158ez\u00e1\u010d","raw_affiliation_strings":["Institute\rof Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo n\u00e1m. 2, 16610 Prague 6, Czech Republic"],"raw_orcid":"https://orcid.org/0000-0001-6849-7314","affiliations":[{"raw_affiliation_string":"Institute\rof Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo n\u00e1m. 2, 16610 Prague 6, Czech Republic","institution_ids":["https://openalex.org/I4210145889"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072599310","display_name":"Martin Lep\u0161\u0131\u0301k","orcid":"https://orcid.org/0000-0003-2607-8132"},"institutions":[{"id":"https://openalex.org/I4210145889","display_name":"Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry","ror":"https://ror.org/04nfjn472","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210145889"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Martin Lep\u0161\u00edk","raw_affiliation_strings":["Institute\rof Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo n\u00e1m. 2, 16610 Prague 6, Czech Republic"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute\rof Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo n\u00e1m. 2, 16610 Prague 6, Czech Republic","institution_ids":["https://openalex.org/I4210145889"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5012381676","display_name":"Pavel Hobza","orcid":"https://orcid.org/0000-0001-5292-6719"},"institutions":[{"id":"https://openalex.org/I4210120619","display_name":"Regional Centre of Advanced Technologies and Materials","ror":"https://ror.org/02mt5f456","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I4210120619"]},{"id":"https://openalex.org/I4210145889","display_name":"Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry","ror":"https://ror.org/04nfjn472","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210145889"]},{"id":"https://openalex.org/I70703428","display_name":"Palack\u00fd University Olomouc","ror":"https://ror.org/04qxnmv42","country_code":"CZ","type":"education","lineage":["https://openalex.org/I70703428"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Pavel Hobza","raw_affiliation_strings":["Institute\rof Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo n\u00e1m. 2, 16610 Prague 6, Czech Republic","Regional\rCentre of Advanced Technologies and Materials, Palack\u00fd University, 77146 Olomouc, Czech Republic"],"raw_orcid":"https://orcid.org/0000-0001-5292-6719","affiliations":[{"raw_affiliation_string":"Institute\rof Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo n\u00e1m. 2, 16610 Prague 6, Czech Republic","institution_ids":["https://openalex.org/I4210145889"]},{"raw_affiliation_string":"Regional\rCentre of Advanced Technologies and Materials, Palack\u00fd University, 77146 Olomouc, Czech Republic","institution_ids":["https://openalex.org/I4210120619","https://openalex.org/I70703428"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":7,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":6.6994,"has_fulltext":false,"cited_by_count":43,"citation_normalized_percentile":{"value":0.97315462,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"57","issue":"2","first_page":"127","last_page":"132"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9980999827384949,"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"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9980999827384949,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9979000091552734,"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9973999857902527,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/identification","display_name":"Identification (biology)","score":0.6556782126426697},{"id":"https://openalex.org/keywords/function","display_name":"Function (biology)","score":0.5618295073509216},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.5224653482437134},{"id":"https://openalex.org/keywords/protein-function","display_name":"Protein function","score":0.480802446603775},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4143403172492981},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.33972516655921936},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3147503137588501},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.23023876547813416},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.15640440583229065},{"id":"https://openalex.org/keywords/evolutionary-biology","display_name":"Evolutionary biology","score":0.11262324452400208},{"id":"https://openalex.org/keywords/ecology","display_name":"Ecology","score":0.09128814935684204},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.06963366270065308}],"concepts":[{"id":"https://openalex.org/C116834253","wikidata":"https://www.wikidata.org/wiki/Q2039217","display_name":"Identification (biology)","level":2,"score":0.6556782126426697},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.5618295073509216},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.5224653482437134},{"id":"https://openalex.org/C2986374874","wikidata":"https://www.wikidata.org/wiki/Q8054","display_name":"Protein function","level":3,"score":0.480802446603775},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4143403172492981},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.33972516655921936},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3147503137588501},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.23023876547813416},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.15640440583229065},{"id":"https://openalex.org/C78458016","wikidata":"https://www.wikidata.org/wiki/Q840400","display_name":"Evolutionary biology","level":1,"score":0.11262324452400208},{"id":"https://openalex.org/C18903297","wikidata":"https://www.wikidata.org/wiki/Q7150","display_name":"Ecology","level":1,"score":0.09128814935684204},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.06963366270065308},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"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":"D008667","descriptor_name":"Metalloproteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008667","descriptor_name":"Metalloproteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008667","descriptor_name":"Metalloproteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","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":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.6b00513","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6b00513","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:28045518","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/28045518","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:asep.lib.cas.cz:CavUnEpca/0475086","is_oa":false,"landing_page_url":"http://hdl.handle.net/11104/0271962","pdf_url":null,"source":{"id":"https://openalex.org/S7407055266","display_name":"ASEP","issn_l":null,"issn":null,"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":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/publishedVersion"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1255183346","display_name":null,"funder_award_id":"P208/12/G016","funder_id":"https://openalex.org/F4320321006","funder_display_name":"Grantov\u00e1 Agentura \u010cesk\u00e9 Republiky"},{"id":"https://openalex.org/G4893612272","display_name":null,"funder_award_id":"P208/16-11321Y","funder_id":"https://openalex.org/F4320321006","funder_display_name":"Grantov\u00e1 Agentura \u010cesk\u00e9 Republiky"}],"funders":[{"id":"https://openalex.org/F4320321006","display_name":"Grantov\u00e1 Agentura \u010cesk\u00e9 Republiky","ror":"https://ror.org/01pv73b02"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":65,"referenced_works":["https://openalex.org/W106859849","https://openalex.org/W1605578858","https://openalex.org/W1967411343","https://openalex.org/W1968166922","https://openalex.org/W1977160749","https://openalex.org/W1986002339","https://openalex.org/W1988437166","https://openalex.org/W1988636074","https://openalex.org/W1993248675","https://openalex.org/W1993403967","https://openalex.org/W1994426933","https://openalex.org/W1995818918","https://openalex.org/W1998000033","https://openalex.org/W1998848097","https://openalex.org/W2000864931","https://openalex.org/W2001008758","https://openalex.org/W2001816314","https://openalex.org/W2002457122","https://openalex.org/W2003356525","https://openalex.org/W2018120102","https://openalex.org/W2020202732","https://openalex.org/W2043528684","https://openalex.org/W2050456292","https://openalex.org/W2055563809","https://openalex.org/W2057633968","https://openalex.org/W2063061240","https://openalex.org/W2067484324","https://openalex.org/W2068017935","https://openalex.org/W2068589029","https://openalex.org/W2069123478","https://openalex.org/W2073685932","https://openalex.org/W2078786624","https://openalex.org/W2092077040","https://openalex.org/W2102377211","https://openalex.org/W2111278964","https://openalex.org/W2121895929","https://openalex.org/W2132262459","https://openalex.org/W2134967712","https://openalex.org/W2147960496","https://openalex.org/W2147993766","https://openalex.org/W2156879354","https://openalex.org/W2158360182","https://openalex.org/W2158542478","https://openalex.org/W2160205549","https://openalex.org/W2205809883","https://openalex.org/W2210622668","https://openalex.org/W2243097785","https://openalex.org/W2274656763","https://openalex.org/W2285349883","https://openalex.org/W2289855849","https://openalex.org/W2319621713","https://openalex.org/W2321812084","https://openalex.org/W2323159942","https://openalex.org/W2323519269","https://openalex.org/W2325928434","https://openalex.org/W2327161550","https://openalex.org/W2331370622","https://openalex.org/W2333538638","https://openalex.org/W2334483166","https://openalex.org/W2337403656","https://openalex.org/W2427768742","https://openalex.org/W2465545098","https://openalex.org/W2515356196","https://openalex.org/W2576951396","https://openalex.org/W2949387234"],"related_works":["https://openalex.org/W2898732673","https://openalex.org/W2410053581","https://openalex.org/W2383658677","https://openalex.org/W3123203398","https://openalex.org/W2355466661","https://openalex.org/W1968459159","https://openalex.org/W2418104793","https://openalex.org/W2006684024","https://openalex.org/W276701080","https://openalex.org/W2062994981"],"abstract_inverted_index":{"We":[0],"have":[1],"recently":[2],"introduced":[3],"the":[4,19,23,58,64],"\u201cSQM/COSMO\u201d":[5],"scoring":[6,33],"function":[7],"which":[8],"combines":[9],"a":[10,39,42,49],"semiempirical":[11],"quantum":[12],"mechanical":[13],"description":[14],"of":[15,27],"noncovalent":[16],"interactions":[17],"at":[18],"PM6-D3H4X":[20],"level":[21],"and":[22,53,60],"COSMO":[24],"implicit":[25],"model":[26],"solvation.":[28],"This":[29,67],"approach":[30],"outperformed":[31],"standard":[32],"functions":[34],"but":[35],"faced":[36],"challenges":[37],"with":[38],"metalloprotein":[40,59],"featuring":[41],"Zn2+\u00b7\u00b7\u00b7S\u2013":[43],"interaction.":[44],"Here,":[45],"we":[46],"invoke":[47],"SCC-DFTB3-D3H4,":[48],"higher-level":[50],"SQM":[51],"method,":[52],"observe":[54],"improved":[55],"behavior":[56],"for":[57,63,71],"high-quality":[61],"results":[62],"other":[65],"systems.":[66],"method":[68],"holds":[69],"promise":[70],"diverse":[72],"protein\u2013ligand":[73],"complexes":[74],"including":[75],"metalloproteins.":[76]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":7},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":9},{"year":2019,"cited_by_count":5},{"year":2018,"cited_by_count":9},{"year":2017,"cited_by_count":4}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}