{"id":"https://openalex.org/W2089974748","doi":"https://doi.org/10.1007/s10822-012-9610-x","title":"Close intramolecular sulfur\u2013oxygen contacts: modified force field parameters for improved conformation generation","display_name":"Close intramolecular sulfur\u2013oxygen contacts: modified force field parameters for improved conformation generation","publication_year":2012,"publication_date":"2012-10-05","ids":{"openalex":"https://openalex.org/W2089974748","doi":"https://doi.org/10.1007/s10822-012-9610-x","mag":"2089974748","pmid":"https://pubmed.ncbi.nlm.nih.gov/23053737"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-012-9610-x","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-012-9610-x","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","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/A5007345837","display_name":"Dmitry Lupyan","orcid":null},"institutions":[{"id":"https://openalex.org/I203455613","display_name":"Schrodinger (United States)","ror":"https://ror.org/05a3z6914","country_code":"US","type":"company","lineage":["https://openalex.org/I203455613"]},{"id":"https://openalex.org/I4210161498","display_name":"Schrodinger (United States)","ror":null,"country_code":"US","type":null,"lineage":["https://openalex.org/I4210161498"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Dmitry Lupyan","raw_affiliation_strings":["Schrodinger Inc., 120 West Forty-Fifth Street, 17th Floor, New York, NY 10036, USA","Schr\u00f6dinger, Inc"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Schrodinger Inc., 120 West Forty-Fifth Street, 17th Floor, New York, NY 10036, USA","institution_ids":["https://openalex.org/I4210161498"]},{"raw_affiliation_string":"Schr\u00f6dinger, Inc","institution_ids":["https://openalex.org/I203455613"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5049259483","display_name":"Yuriy A. Abramov","orcid":"https://orcid.org/0000-0001-7863-3148"},"institutions":[{"id":"https://openalex.org/I180857899","display_name":"Pfizer (United States)","ror":"https://ror.org/01xdqrp08","country_code":"US","type":"company","lineage":["https://openalex.org/I180857899"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yuriy A. Abramov","raw_affiliation_strings":["Pfizer Global Research and Development, Eastern Point Road, Groton, CT, 06340, USA","PfIzer Global Research and Development"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Pfizer Global Research and Development, Eastern Point Road, Groton, CT, 06340, USA","institution_ids":["https://openalex.org/I180857899"]},{"raw_affiliation_string":"PfIzer Global Research and Development","institution_ids":["https://openalex.org/I180857899"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5087455853","display_name":"Woody Sherman","orcid":"https://orcid.org/0000-0001-9079-1376"},"institutions":[{"id":"https://openalex.org/I203455613","display_name":"Schrodinger (United States)","ror":"https://ror.org/05a3z6914","country_code":"US","type":"company","lineage":["https://openalex.org/I203455613"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Woody Sherman","raw_affiliation_strings":["Schrodinger Inc., 120 West Forty-Fifth Street, 17th Floor, New York, NY, 10036, USA","Schr\u00f6dinger, Inc"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Schrodinger Inc., 120 West Forty-Fifth Street, 17th Floor, New York, NY, 10036, USA","institution_ids":["https://openalex.org/I203455613"]},{"raw_affiliation_string":"Schr\u00f6dinger, Inc","institution_ids":["https://openalex.org/I203455613"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":1.499,"has_fulltext":false,"cited_by_count":25,"citation_normalized_percentile":{"value":0.84512547,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"26","issue":"11","first_page":"1195","last_page":"1205"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10409","display_name":"Fuel Cells and Related Materials","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10409","display_name":"Fuel Cells and Related Materials","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13253","display_name":"Chemical Reactions and Mechanisms","score":0.9970999956130981,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.996999979019165,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical 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/intramolecular-force","display_name":"Intramolecular force","score":0.8382503986358643},{"id":"https://openalex.org/keywords/sulfur","display_name":"Sulfur","score":0.7653529644012451},{"id":"https://openalex.org/keywords/oxygen","display_name":"Oxygen","score":0.6266297101974487},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.565840482711792},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.5361061096191406},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.4446384906768799},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4194744825363159},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.369881272315979},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.3548508286476135},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.34309321641921997},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.23077872395515442},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.20883426070213318},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.13264736533164978},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.09525191783905029},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.083136647939682}],"concepts":[{"id":"https://openalex.org/C75079739","wikidata":"https://www.wikidata.org/wiki/Q1571801","display_name":"Intramolecular force","level":2,"score":0.8382503986358643},{"id":"https://openalex.org/C518881349","wikidata":"https://www.wikidata.org/wiki/Q682","display_name":"Sulfur","level":2,"score":0.7653529644012451},{"id":"https://openalex.org/C540031477","wikidata":"https://www.wikidata.org/wiki/Q629","display_name":"Oxygen","level":2,"score":0.6266297101974487},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.565840482711792},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.5361061096191406},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.4446384906768799},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4194744825363159},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.369881272315979},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.3548508286476135},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.34309321641921997},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.23077872395515442},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.20883426070213318},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.13264736533164978},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.09525191783905029},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.083136647939682},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000077784","descriptor_name":"Axitinib","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077784","descriptor_name":"Axitinib","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077784","descriptor_name":"Axitinib","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","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":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007093","descriptor_name":"Imidazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007093","descriptor_name":"Imidazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007093","descriptor_name":"Imidazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007191","descriptor_name":"Indazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007191","descriptor_name":"Indazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007191","descriptor_name":"Indazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010100","descriptor_name":"Oxygen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010100","descriptor_name":"Oxygen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010100","descriptor_name":"Oxygen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013455","descriptor_name":"Sulfur","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013455","descriptor_name":"Sulfur","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013455","descriptor_name":"Sulfur","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","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":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:10.1007/s10822-012-9610-x","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-012-9610-x","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:23053737","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23053737","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 computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.49000000953674316,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":62,"referenced_works":["https://openalex.org/W250241574","https://openalex.org/W1521311075","https://openalex.org/W1544389379","https://openalex.org/W1548180224","https://openalex.org/W1572445567","https://openalex.org/W1580142972","https://openalex.org/W1581483950","https://openalex.org/W1969785959","https://openalex.org/W1974838032","https://openalex.org/W1976847539","https://openalex.org/W1978705163","https://openalex.org/W1979046104","https://openalex.org/W1987398924","https://openalex.org/W1992498833","https://openalex.org/W2007357862","https://openalex.org/W2011641914","https://openalex.org/W2012018912","https://openalex.org/W2012522591","https://openalex.org/W2021832765","https://openalex.org/W2023405641","https://openalex.org/W2024955711","https://openalex.org/W2027408247","https://openalex.org/W2030683525","https://openalex.org/W2032044839","https://openalex.org/W2032842297","https://openalex.org/W2034157840","https://openalex.org/W2040880581","https://openalex.org/W2041189078","https://openalex.org/W2044034524","https://openalex.org/W2047241264","https://openalex.org/W2048740371","https://openalex.org/W2051381895","https://openalex.org/W2051707493","https://openalex.org/W2060366601","https://openalex.org/W2061229568","https://openalex.org/W2063779505","https://openalex.org/W2067507455","https://openalex.org/W2075047941","https://openalex.org/W2085501212","https://openalex.org/W2086517662","https://openalex.org/W2086999377","https://openalex.org/W2087234082","https://openalex.org/W2094189402","https://openalex.org/W2094622291","https://openalex.org/W2095026430","https://openalex.org/W2106695112","https://openalex.org/W2111365069","https://openalex.org/W2121853844","https://openalex.org/W2122199548","https://openalex.org/W2123909243","https://openalex.org/W2127336290","https://openalex.org/W2130082288","https://openalex.org/W2131124255","https://openalex.org/W2132262459","https://openalex.org/W2147421370","https://openalex.org/W2155358697","https://openalex.org/W2155524113","https://openalex.org/W2162166182","https://openalex.org/W2325265297","https://openalex.org/W2951330119","https://openalex.org/W4255845190","https://openalex.org/W4285674535"],"related_works":["https://openalex.org/W2066271730","https://openalex.org/W2903092952","https://openalex.org/W2322757183","https://openalex.org/W1553817525","https://openalex.org/W2375120246","https://openalex.org/W1970737693","https://openalex.org/W2091710133","https://openalex.org/W1963638191","https://openalex.org/W2010191713","https://openalex.org/W2026261087"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":3},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":5},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":1}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}