{"id":"https://openalex.org/W2019639935","doi":"https://doi.org/10.1016/0167-739x(89)90041-1","title":"Grand challenges in computational science: Simulations on biological macromolecules","display_name":"Grand challenges in computational science: Simulations on biological macromolecules","publication_year":1989,"publication_date":"1989-09-01","ids":{"openalex":"https://openalex.org/W2019639935","doi":"https://doi.org/10.1016/0167-739x(89)90041-1","mag":"2019639935"},"language":"en","primary_location":{"id":"doi:10.1016/0167-739x(89)90041-1","is_oa":false,"landing_page_url":"https://doi.org/10.1016/0167-739x(89)90041-1","pdf_url":null,"source":{"id":"https://openalex.org/S186357190","display_name":"Future Generation Computer Systems","issn_l":"0167-739X","issn":["0167-739X","1872-7115"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Future Generation Computer Systems","raw_type":"journal-article"},"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/A5112793169","display_name":"Peter A. Kollman","orcid":null},"institutions":[{"id":"https://openalex.org/I180670191","display_name":"University of California, San Francisco","ror":"https://ror.org/043mz5j54","country_code":"US","type":"education","lineage":["https://openalex.org/I180670191"]},{"id":"https://openalex.org/I76766440","display_name":"University of San Francisco","ror":"https://ror.org/029m7xn54","country_code":"US","type":"education","lineage":["https://openalex.org/I76766440"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Peter Kollman","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, University of California, San Francisco, P.O. Box 0446, San Francisco, CA 94143, U.S.A"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, University of California, San Francisco, P.O. Box 0446, San Francisco, CA 94143, U.S.A","institution_ids":["https://openalex.org/I180670191","https://openalex.org/I76766440"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5112793169"],"corresponding_institution_ids":["https://openalex.org/I180670191","https://openalex.org/I76766440"],"apc_list":{"value":3340,"currency":"USD","value_usd":3340},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.06983839,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":98},"biblio":{"volume":"5","issue":"2-3","first_page":"207","last_page":"211"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9995999932289124,"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":0.9995999932289124,"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/T11162","display_name":"Enzyme Structure and Function","score":0.9923999905586243,"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"}},{"id":"https://openalex.org/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.9901999831199646,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/maxima-and-minima","display_name":"Maxima and minima","score":0.7721537351608276},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7447130680084229},{"id":"https://openalex.org/keywords/grand-challenges","display_name":"Grand Challenges","score":0.5292598009109497},{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.5257923603057861},{"id":"https://openalex.org/keywords/degrees-of-freedom","display_name":"Degrees of freedom (physics and chemistry)","score":0.504892885684967},{"id":"https://openalex.org/keywords/macromolecule","display_name":"Macromolecule","score":0.4909825623035431},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.36789149045944214},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.1711803674697876},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.13199323415756226},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.10244753956794739},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.09361076354980469}],"concepts":[{"id":"https://openalex.org/C186633575","wikidata":"https://www.wikidata.org/wiki/Q845060","display_name":"Maxima and minima","level":2,"score":0.7721537351608276},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7447130680084229},{"id":"https://openalex.org/C2777362162","wikidata":"https://www.wikidata.org/wiki/Q5594431","display_name":"Grand Challenges","level":2,"score":0.5292598009109497},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.5257923603057861},{"id":"https://openalex.org/C208081375","wikidata":"https://www.wikidata.org/wiki/Q274502","display_name":"Degrees of freedom (physics and chemistry)","level":2,"score":0.504892885684967},{"id":"https://openalex.org/C204389451","wikidata":"https://www.wikidata.org/wiki/Q178593","display_name":"Macromolecule","level":2,"score":0.4909825623035431},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.36789149045944214},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1711803674697876},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.13199323415756226},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.10244753956794739},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.09361076354980469},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/0167-739x(89)90041-1","is_oa":false,"landing_page_url":"https://doi.org/10.1016/0167-739x(89)90041-1","pdf_url":null,"source":{"id":"https://openalex.org/S186357190","display_name":"Future Generation Computer Systems","issn_l":"0167-739X","issn":["0167-739X","1872-7115"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Future Generation Computer Systems","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.41999998688697815,"display_name":"Peace, Justice and strong institutions","id":"https://metadata.un.org/sdg/16"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":22,"referenced_works":["https://openalex.org/W147421803","https://openalex.org/W214743384","https://openalex.org/W1503741534","https://openalex.org/W1544623810","https://openalex.org/W1869251521","https://openalex.org/W1975914851","https://openalex.org/W1976870460","https://openalex.org/W1979046104","https://openalex.org/W1979346463","https://openalex.org/W1997271845","https://openalex.org/W2016098772","https://openalex.org/W2019962781","https://openalex.org/W2042839888","https://openalex.org/W2051879599","https://openalex.org/W2075319961","https://openalex.org/W2080382112","https://openalex.org/W2083624153","https://openalex.org/W2095338319","https://openalex.org/W2100816704","https://openalex.org/W2107029002","https://openalex.org/W2154181301","https://openalex.org/W4211143939"],"related_works":["https://openalex.org/W2375684291","https://openalex.org/W2354676191","https://openalex.org/W2909957174","https://openalex.org/W3188646203","https://openalex.org/W136674370","https://openalex.org/W2105527480","https://openalex.org/W4320035781","https://openalex.org/W2052387497","https://openalex.org/W4246278799","https://openalex.org/W2050203848"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-04-19T08:26:33.389920","created_date":"2025-10-10T00:00:00"}