{"id":"https://openalex.org/W2000414443","doi":"https://doi.org/10.1016/s0166-1280(97)00050-x","title":"Calculation of the geometry of a small protein using semiempirical methods","display_name":"Calculation of the geometry of a small protein using semiempirical methods","publication_year":1997,"publication_date":"1997-10-01","ids":{"openalex":"https://openalex.org/W2000414443","doi":"https://doi.org/10.1016/s0166-1280(97)00050-x","mag":"2000414443"},"language":"en","primary_location":{"id":"doi:10.1016/s0166-1280(97)00050-x","doi":"https://doi.org/10.1016/s0166-1280(97)00050-x","is_oa":false,"landing_page_url":"https://doi.org/10.1016/s0166-1280(97)00050-x","pdf_url":null,"source":{"id":"https://openalex.org/S207713678","display_name":"Journal of Molecular Structure THEOCHEM","issn_l":"0166-1280","issn":["0166-1280","1872-7999"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","poland-40"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Molecular Structure: THEOCHEM","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5060242817","display_name":"James J. P. Stewart","orcid":"https://orcid.org/0000-0001-6280-8695","observed_orcids":["https://orcid.org/0000-0001-6280-8695"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"James J.P. Stewart","raw_affiliation_strings":["Stewart Computational Chemistry, 15210 Paddington Circle, Colorado Springs, CO 80921-2512, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Stewart Computational Chemistry, 15210 Paddington Circle, Colorado Springs, CO 80921-2512, USA","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5060242817"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":2.0005,"has_fulltext":false,"cited_by_count":62,"citation_normalized_percentile":{"value":0.84939377,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"401","issue":"3","first_page":"195","last_page":"205"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9262999892234802,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9262999892234802,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.0478999987244606,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.01730000041425228,"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/geometric-optimization","display_name":"geometry optimization","score":0.7950000166893005},{"id":"https://openalex.org/keywords/large-molecular-systems","display_name":"large molecular systems","score":0.796999990940094},{"id":"https://openalex.org/keywords/semiempirical-methods","display_name":"semiempirical calculations","score":0.8209999799728394},{"id":"https://openalex.org/keywords/bfgs-method","display_name":"BFGS algorithm","score":0.8429999947547913},{"id":"https://openalex.org/keywords/crambin","display_name":"crambin","score":0.9729999899864197},{"id":"https://openalex.org/keywords/pm3-semi-empirical-method","display_name":"PM3","score":0.9229999780654907},{"id":"https://openalex.org/keywords/protein-structure","display_name":"protein structure","score":0.5170000195503235},{"id":"https://openalex.org/keywords/internal-coordinates","display_name":"internal coordinates","score":0.4690000116825104},{"id":"https://openalex.org/keywords/side-chains","display_name":"side chains","score":0.5059999823570251}],"concepts":[{"id":"https://openalex.org/C203616005","wikidata":"https://www.wikidata.org/wiki/Q620495","display_name":"Hessian matrix","level":2,"score":0.8241134285926819},{"id":"https://openalex.org/C16038011","wikidata":"https://www.wikidata.org/wiki/Q62912","display_name":"Cartesian coordinate system","level":2,"score":0.7176189422607422},{"id":"https://openalex.org/C46175816","wikidata":"https://www.wikidata.org/wiki/Q134787","display_name":"Analytic geometry","level":2,"score":0.6297045350074768},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.6242018342018127},{"id":"https://openalex.org/C98343798","wikidata":"https://www.wikidata.org/wiki/Q1790208","display_name":"Curvilinear coordinates","level":2,"score":0.618460476398468},{"id":"https://openalex.org/C132721684","wikidata":"https://www.wikidata.org/wiki/Q2877013","display_name":"Broyden\u2013Fletcher\u2013Goldfarb\u2013Shanno algorithm","level":3,"score":0.5083255171775818},{"id":"https://openalex.org/C207467116","wikidata":"https://www.wikidata.org/wiki/Q4385666","display_name":"Inverse","level":2,"score":0.4709245562553406},{"id":"https://openalex.org/C14961307","wikidata":"https://www.wikidata.org/wiki/Q5377176","display_name":"Energy minimization","level":2,"score":0.4623381495475769},{"id":"https://openalex.org/C106487976","wikidata":"https://www.wikidata.org/wiki/Q685816","display_name":"Matrix (chemical analysis)","level":2,"score":0.44873011112213135},{"id":"https://openalex.org/C80551277","wikidata":"https://www.wikidata.org/wiki/Q11210","display_name":"Coordinate system","level":2,"score":0.42241203784942627},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.41348525881767273},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3790995478630066},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3682488203048706},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2814981937408447},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.26247984170913696},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.16130810976028442},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.0},{"id":"https://openalex.org/C151319957","wikidata":"https://www.wikidata.org/wiki/Q752739","display_name":"Asynchronous communication","level":2,"score":0.0},{"id":"https://openalex.org/C31258907","wikidata":"https://www.wikidata.org/wiki/Q1301371","display_name":"Computer network","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/s0166-1280(97)00050-x","doi":"https://doi.org/10.1016/s0166-1280(97)00050-x","is_oa":false,"landing_page_url":"https://doi.org/10.1016/s0166-1280(97)00050-x","pdf_url":null,"source":{"id":"https://openalex.org/S207713678","display_name":"Journal of Molecular Structure THEOCHEM","issn_l":"0166-1280","issn":["0166-1280","1872-7999"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","poland-40"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Molecular Structure: THEOCHEM","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"sustainable_development_goals_aurora":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":11,"referenced_works":["https://openalex.org/W1976106600","https://openalex.org/W2005136695","https://openalex.org/W2008558900","https://openalex.org/W2022772618","https://openalex.org/W2033415988","https://openalex.org/W2038210983","https://openalex.org/W2049978793","https://openalex.org/W2056641273","https://openalex.org/W2077973224","https://openalex.org/W2078409719","https://openalex.org/W2081159460"],"related_works":["https://openalex.org/W2073685932","https://openalex.org/W2002976427","https://openalex.org/W2049978793","https://openalex.org/W2035700792","https://openalex.org/W4403186173","https://openalex.org/W2010962527","https://openalex.org/W2053778262","https://openalex.org/W2024082063","https://openalex.org/W2039723977","https://openalex.org/W2062653920"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":2},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":3},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":3},{"year":2012,"cited_by_count":7}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2016-06-24T00:00:00"}