{"id":"https://openalex.org/W1938335930","doi":"https://doi.org/10.1007/bfb0095314","title":"Advanced calculations and visualization of enzymatic reactions with the combined quantum classical molecular dynamics code","display_name":"Advanced calculations and visualization of enzymatic reactions with the combined quantum classical molecular dynamics code","publication_year":1998,"publication_date":"1998-01-01","ids":{"openalex":"https://openalex.org/W1938335930","doi":"https://doi.org/10.1007/bfb0095314","mag":"1938335930"},"language":"en","primary_location":{"id":"doi:10.1007/bfb0095314","is_oa":false,"landing_page_url":"https://doi.org/10.1007/bfb0095314","pdf_url":null,"source":{"id":"https://openalex.org/S106296714","display_name":"Lecture notes in computer science","issn_l":"0302-9743","issn":["0302-9743","1611-3349"],"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":"book series"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Lecture Notes in Computer Science","raw_type":"book-chapter"},"type":"book-chapter","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/A5114376658","display_name":"Piotr Ba\u0142a","orcid":"https://orcid.org/0000-0001-7410-7482"},"institutions":[{"id":"https://openalex.org/I4654613","display_name":"University of Warsaw","ror":"https://ror.org/039bjqg32","country_code":"PL","type":"education","lineage":["https://openalex.org/I4654613"]},{"id":"https://openalex.org/I4210086947","display_name":"Institute of Physics","ror":"https://ror.org/000sfad56","country_code":"PL","type":"facility","lineage":["https://openalex.org/I4210086947","https://openalex.org/I99542240"]}],"countries":["PL"],"is_corresponding":true,"raw_author_name":"Piotr Ba\u0142a","raw_affiliation_strings":["Institute of Physics, N. Copernicus University, Grudzi\u0105dzka 5/7, 87-100, Toru\u0144, Poland","Interdisciplinary Centre for Mathematical and Computational Modelling, Warsaw University, Pawi\u0144skiego 5a, 02-106, Warsaw, Poland"],"affiliations":[{"raw_affiliation_string":"Institute of Physics, N. Copernicus University, Grudzi\u0105dzka 5/7, 87-100, Toru\u0144, Poland","institution_ids":["https://openalex.org/I4210086947"]},{"raw_affiliation_string":"Interdisciplinary Centre for Mathematical and Computational Modelling, Warsaw University, Pawi\u0144skiego 5a, 02-106, Warsaw, Poland","institution_ids":["https://openalex.org/I4654613"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112752706","display_name":"Pawe\u0142 Grochowski","orcid":null},"institutions":[{"id":"https://openalex.org/I4654613","display_name":"University of Warsaw","ror":"https://ror.org/039bjqg32","country_code":"PL","type":"education","lineage":["https://openalex.org/I4654613"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Pawe\u0142 Grochowski","raw_affiliation_strings":["Interdisciplinary Centre for Mathematical and Computational Modelling, Warsaw University, Pawi\u0144skiego 5a, 02-106, Warsaw, Poland"],"affiliations":[{"raw_affiliation_string":"Interdisciplinary Centre for Mathematical and Computational Modelling, Warsaw University, Pawi\u0144skiego 5a, 02-106, Warsaw, Poland","institution_ids":["https://openalex.org/I4654613"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039350707","display_name":"Krzysztof Nowi\u0144ski","orcid":null},"institutions":[{"id":"https://openalex.org/I4654613","display_name":"University of Warsaw","ror":"https://ror.org/039bjqg32","country_code":"PL","type":"education","lineage":["https://openalex.org/I4654613"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Krzysztof Nowi\u0144ski","raw_affiliation_strings":["Interdisciplinary Centre for Mathematical and Computational Modelling, Warsaw University, Pawi\u0144skiego 5a, 02-106, Warsaw, Poland"],"affiliations":[{"raw_affiliation_string":"Interdisciplinary Centre for Mathematical and Computational Modelling, Warsaw University, Pawi\u0144skiego 5a, 02-106, Warsaw, Poland","institution_ids":["https://openalex.org/I4654613"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109082953","display_name":"Terry Clark","orcid":null},"institutions":[{"id":"https://openalex.org/I181547552","display_name":"Baylor College of Medicine","ror":"https://ror.org/02pttbw34","country_code":"US","type":"education","lineage":["https://openalex.org/I181547552","https://openalex.org/I2801539370"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Terry Clark","raw_affiliation_strings":["Baylor College of Medicine and Texas Center for Advanced Molecular Computation, Houston, TX, USA"],"affiliations":[{"raw_affiliation_string":"Baylor College of Medicine and Texas Center for Advanced Molecular Computation, Houston, TX, USA","institution_ids":["https://openalex.org/I181547552"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033203327","display_name":"Bogdan Lesyng","orcid":"https://orcid.org/0000-0002-5528-902X"},"institutions":[{"id":"https://openalex.org/I4654613","display_name":"University of Warsaw","ror":"https://ror.org/039bjqg32","country_code":"PL","type":"education","lineage":["https://openalex.org/I4654613"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Bogdan Lesyng","raw_affiliation_strings":["Interdisciplinary Centre for Mathematical and Computational Modelling, Warsaw University, Pawi\u0144skiego 5a, 02-106, Warsaw, Poland"],"affiliations":[{"raw_affiliation_string":"Interdisciplinary Centre for Mathematical and Computational Modelling, Warsaw University, Pawi\u0144skiego 5a, 02-106, Warsaw, Poland","institution_ids":["https://openalex.org/I4654613"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5015837947","display_name":"J. Andrew McCammon","orcid":"https://orcid.org/0000-0003-3065-1456"},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California, San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"James Andrew McCammon","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of California at San Diego, 92093-0365, La Jolla, CA, USA","Department of Pharmacology, University of California at San Diego, 92093-0365, La Jolla, CA, USA"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of California at San Diego, 92093-0365, La Jolla, CA, USA","institution_ids":["https://openalex.org/I36258959"]},{"raw_affiliation_string":"Department of Pharmacology, University of California at San Diego, 92093-0365, La Jolla, CA, USA","institution_ids":["https://openalex.org/I36258959"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5114376658"],"corresponding_institution_ids":["https://openalex.org/I4210086947","https://openalex.org/I4654613"],"apc_list":{"value":5000,"currency":"EUR","value_usd":5392},"apc_paid":null,"fwci":1.2661,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.81125227,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":"20","last_page":"27"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.9993000030517578,"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"}},"topics":[{"id":"https://openalex.org/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.9993000030517578,"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"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.996999979019165,"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/T10540","display_name":"Advanced Fluorescence Microscopy Techniques","score":0.9959999918937683,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.8590801954269409},{"id":"https://openalex.org/keywords/visualization","display_name":"Visualization","score":0.7352497577667236},{"id":"https://openalex.org/keywords/overhead","display_name":"Overhead (engineering)","score":0.6475179195404053},{"id":"https://openalex.org/keywords/code","display_name":"Code (set theory)","score":0.5814813375473022},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.5678703784942627},{"id":"https://openalex.org/keywords/parallel-computing","display_name":"Parallel computing","score":0.5294634699821472},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.5183247327804565},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5039941668510437},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.4243299961090088},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.37436842918395996},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.18812549114227295},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.14485019445419312},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.11526516079902649},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.10230925679206848},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.09859782457351685},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.08824825286865234}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.8590801954269409},{"id":"https://openalex.org/C36464697","wikidata":"https://www.wikidata.org/wiki/Q451553","display_name":"Visualization","level":2,"score":0.7352497577667236},{"id":"https://openalex.org/C2779960059","wikidata":"https://www.wikidata.org/wiki/Q7113681","display_name":"Overhead (engineering)","level":2,"score":0.6475179195404053},{"id":"https://openalex.org/C2776760102","wikidata":"https://www.wikidata.org/wiki/Q5139990","display_name":"Code (set theory)","level":3,"score":0.5814813375473022},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.5678703784942627},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.5294634699821472},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.5183247327804565},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5039941668510437},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.4243299961090088},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.37436842918395996},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.18812549114227295},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.14485019445419312},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.11526516079902649},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.10230925679206848},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.09859782457351685},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.08824825286865234},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1007/bfb0095314","is_oa":false,"landing_page_url":"https://doi.org/10.1007/bfb0095314","pdf_url":null,"source":{"id":"https://openalex.org/S106296714","display_name":"Lecture notes in computer science","issn_l":"0302-9743","issn":["0302-9743","1611-3349"],"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":"book series"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Lecture Notes in Computer Science","raw_type":"book-chapter"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/9","display_name":"Industry, innovation and infrastructure","score":0.4399999976158142}],"awards":[],"funders":[{"id":"https://openalex.org/F4320316545","display_name":"San Diego Supercomputer Center","ror":"https://ror.org/04mg3nk07"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":15,"referenced_works":["https://openalex.org/W1571405449","https://openalex.org/W1965845000","https://openalex.org/W1976671093","https://openalex.org/W1976755179","https://openalex.org/W1984238792","https://openalex.org/W1984872289","https://openalex.org/W2005315955","https://openalex.org/W2018687780","https://openalex.org/W2020412808","https://openalex.org/W2027162983","https://openalex.org/W2057271712","https://openalex.org/W2157831252","https://openalex.org/W2418867284","https://openalex.org/W2540234126","https://openalex.org/W4255640938"],"related_works":["https://openalex.org/W2068608913","https://openalex.org/W3124914020","https://openalex.org/W2141033859","https://openalex.org/W2077542787","https://openalex.org/W2156434174","https://openalex.org/W2071701083","https://openalex.org/W2383687187","https://openalex.org/W2070401501","https://openalex.org/W2121496884","https://openalex.org/W2387910809"],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}