{"id":"https://openalex.org/W2898480344","doi":"https://doi.org/10.3233/jcm-180882","title":"A modified ADMA linear scaling macromolecular method for enhanced detection of induced molecular shape changes","display_name":"A modified ADMA linear scaling macromolecular method for enhanced detection of induced molecular shape changes","publication_year":2018,"publication_date":"2018-10-26","ids":{"openalex":"https://openalex.org/W2898480344","doi":"https://doi.org/10.3233/jcm-180882","mag":"2898480344"},"language":"en","primary_location":{"id":"doi:10.3233/jcm-180882","is_oa":false,"landing_page_url":"https://doi.org/10.3233/jcm-180882","pdf_url":null,"source":{"id":"https://openalex.org/S2765058733","display_name":"Journal of Computational Methods in Sciences and Engineering","issn_l":"1472-7978","issn":["1472-7978","1875-8983"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310318577","host_organization_name":"IOS Press","host_organization_lineage":["https://openalex.org/P4310318577"],"host_organization_lineage_names":["IOS Press"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Methods in Sciences and Engineering","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/A5103062224","display_name":"Zolt\u00e1n Antal","orcid":"https://orcid.org/0000-0002-5746-6181"},"institutions":[{"id":"https://openalex.org/I4210098647","display_name":"Universitatea Ecologica din Bucuresti","ror":"https://ror.org/00g7xqw85","country_code":"RO","type":"education","lineage":["https://openalex.org/I4210098647"]}],"countries":["RO"],"is_corresponding":false,"raw_author_name":"Zoltan Antal","raw_affiliation_strings":["Ab Initio Research Services SRL-d, Jud Covasna 520032, Romania","Fundatia Provitam, Cluj-Napoca 400487, Romania"],"affiliations":[{"raw_affiliation_string":"Ab Initio Research Services SRL-d, Jud Covasna 520032, Romania","institution_ids":[]},{"raw_affiliation_string":"Fundatia Provitam, Cluj-Napoca 400487, Romania","institution_ids":["https://openalex.org/I4210098647"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5056601293","display_name":"Paul G. Mezey","orcid":"https://orcid.org/0000-0001-7245-5141"},"institutions":[{"id":"https://openalex.org/I106118109","display_name":"E\u00f6tv\u00f6s Lor\u00e1nd University","ror":"https://ror.org/01jsq2704","country_code":"HU","type":"education","lineage":["https://openalex.org/I106118109"]},{"id":"https://openalex.org/I130438778","display_name":"Memorial University of Newfoundland","ror":"https://ror.org/04haebc03","country_code":"CA","type":"education","lineage":["https://openalex.org/I130438778"]},{"id":"https://openalex.org/I3125347698","display_name":"Babe\u0219-Bolyai University","ror":"https://ror.org/02rmd1t30","country_code":"RO","type":"education","lineage":["https://openalex.org/I3125347698"]},{"id":"https://openalex.org/I22299242","display_name":"Kyoto University","ror":"https://ror.org/02kpeqv85","country_code":"JP","type":"education","lineage":["https://openalex.org/I22299242"]}],"countries":["CA","HU","JP","RO"],"is_corresponding":true,"raw_author_name":"Paul G. Mezey","raw_affiliation_strings":["Department of Chemistry, Memorial University of Newfoundland, St. John\u2019s, NL, Canada","Department of Physics and Physical Oceanography, Memorial University of Newfoundland, St. John\u2019s, NL, Canada","Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, Cluj-Napoca, Romania","Institute of Chemistry, E\u00f6tv\u00f6s University of Budapest, Budapest, Hungary","International Research Unit of Advanced Future Studies, Yukawa Institute for Theoretical Physics, Kyoto University, Kyoto, Japan","Department of Chemistry, Memorial University of Newfoundland, St. John's, NL, Canada"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Memorial University of Newfoundland, St. John\u2019s, NL, Canada","institution_ids":["https://openalex.org/I130438778"]},{"raw_affiliation_string":"Department of Physics and Physical Oceanography, Memorial University of Newfoundland, St. John\u2019s, NL, Canada","institution_ids":["https://openalex.org/I130438778"]},{"raw_affiliation_string":"Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, Cluj-Napoca, Romania","institution_ids":["https://openalex.org/I3125347698"]},{"raw_affiliation_string":"Institute of Chemistry, E\u00f6tv\u00f6s University of Budapest, Budapest, Hungary","institution_ids":["https://openalex.org/I106118109"]},{"raw_affiliation_string":"International Research Unit of Advanced Future Studies, Yukawa Institute for Theoretical Physics, Kyoto University, Kyoto, Japan","institution_ids":["https://openalex.org/I22299242"]},{"raw_affiliation_string":"Department of Chemistry, Memorial University of Newfoundland, St. John's, NL, Canada","institution_ids":["https://openalex.org/I130438778"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5056601293"],"corresponding_institution_ids":["https://openalex.org/I106118109","https://openalex.org/I130438778","https://openalex.org/I22299242","https://openalex.org/I3125347698"],"apc_list":null,"apc_paid":null,"fwci":0.2019,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.55410997,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"19","issue":"1","first_page":"219","last_page":"227"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9988999962806702,"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":0.9988999962806702,"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9987000226974487,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9986000061035156,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/linear-scale","display_name":"Linear scale","score":0.7679474353790283},{"id":"https://openalex.org/keywords/intramolecular-force","display_name":"Intramolecular force","score":0.665027379989624},{"id":"https://openalex.org/keywords/intermolecular-force","display_name":"Intermolecular force","score":0.6563365459442139},{"id":"https://openalex.org/keywords/scaling","display_name":"Scaling","score":0.6258370280265808},{"id":"https://openalex.org/keywords/macromolecule","display_name":"Macromolecule","score":0.5958030819892883},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.5262947678565979},{"id":"https://openalex.org/keywords/quantum-chemistry","display_name":"Quantum chemistry","score":0.4807714819908142},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.4695601761341095},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4598141610622406},{"id":"https://openalex.org/keywords/electron-density","display_name":"Electron density","score":0.44570836424827576},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4364134967327118},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.41180092096328735},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.38352519273757935},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.36192047595977783},{"id":"https://openalex.org/keywords/electron","display_name":"Electron","score":0.30257079005241394},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2748337388038635},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.20679327845573425},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.18567827343940735},{"id":"https://openalex.org/keywords/supramolecular-chemistry","display_name":"Supramolecular chemistry","score":0.08274731040000916},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.06812670826911926}],"concepts":[{"id":"https://openalex.org/C170122806","wikidata":"https://www.wikidata.org/wiki/Q1914828","display_name":"Linear scale","level":2,"score":0.7679474353790283},{"id":"https://openalex.org/C75079739","wikidata":"https://www.wikidata.org/wiki/Q1571801","display_name":"Intramolecular force","level":2,"score":0.665027379989624},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.6563365459442139},{"id":"https://openalex.org/C99844830","wikidata":"https://www.wikidata.org/wiki/Q102441924","display_name":"Scaling","level":2,"score":0.6258370280265808},{"id":"https://openalex.org/C204389451","wikidata":"https://www.wikidata.org/wiki/Q178593","display_name":"Macromolecule","level":2,"score":0.5958030819892883},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.5262947678565979},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.4807714819908142},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4695601761341095},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4598141610622406},{"id":"https://openalex.org/C125485243","wikidata":"https://www.wikidata.org/wiki/Q905186","display_name":"Electron density","level":3,"score":0.44570836424827576},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4364134967327118},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.41180092096328735},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.38352519273757935},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.36192047595977783},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.30257079005241394},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2748337388038635},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.20679327845573425},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.18567827343940735},{"id":"https://openalex.org/C93275456","wikidata":"https://www.wikidata.org/wiki/Q756449","display_name":"Supramolecular chemistry","level":3,"score":0.08274731040000916},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.06812670826911926},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.0},{"id":"https://openalex.org/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.3233/jcm-180882","is_oa":false,"landing_page_url":"https://doi.org/10.3233/jcm-180882","pdf_url":null,"source":{"id":"https://openalex.org/S2765058733","display_name":"Journal of Computational Methods in Sciences and Engineering","issn_l":"1472-7978","issn":["1472-7978","1875-8983"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310318577","host_organization_name":"IOS Press","host_organization_lineage":["https://openalex.org/P4310318577"],"host_organization_lineage_names":["IOS Press"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Methods in Sciences and Engineering","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":43,"referenced_works":["https://openalex.org/W19870773","https://openalex.org/W24265645","https://openalex.org/W114391939","https://openalex.org/W180086408","https://openalex.org/W250882201","https://openalex.org/W622493998","https://openalex.org/W1487708530","https://openalex.org/W1602744178","https://openalex.org/W1611042587","https://openalex.org/W1647882616","https://openalex.org/W1650728208","https://openalex.org/W1755979393","https://openalex.org/W1967824245","https://openalex.org/W1968392598","https://openalex.org/W1975741903","https://openalex.org/W1979702484","https://openalex.org/W1988944052","https://openalex.org/W1990141055","https://openalex.org/W2006713138","https://openalex.org/W2009333052","https://openalex.org/W2010846130","https://openalex.org/W2012386968","https://openalex.org/W2021863645","https://openalex.org/W2025530775","https://openalex.org/W2039696797","https://openalex.org/W2059052476","https://openalex.org/W2060208155","https://openalex.org/W2072879344","https://openalex.org/W2078409902","https://openalex.org/W2079314493","https://openalex.org/W2109253232","https://openalex.org/W2125888302","https://openalex.org/W2130173471","https://openalex.org/W2158704933","https://openalex.org/W2159326605","https://openalex.org/W2315470578","https://openalex.org/W2478869217","https://openalex.org/W2613069762","https://openalex.org/W6600791735","https://openalex.org/W6628991713","https://openalex.org/W6636937200","https://openalex.org/W6643943640","https://openalex.org/W6653017905"],"related_works":["https://openalex.org/W2044014390","https://openalex.org/W1846316342","https://openalex.org/W1984670152","https://openalex.org/W4210447090","https://openalex.org/W2083665351","https://openalex.org/W2123419409","https://openalex.org/W1987035140","https://openalex.org/W2168311872","https://openalex.org/W3104593158","https://openalex.org/W2038660514"],"abstract_inverted_index":{"By":[0],"adding":[1],"the":[2,5,19,63,83,98,108],"option":[3],"of":[4,67,71,82,107],"so-called":[6],"\u201cWalker":[7],"Pseudo-Density":[8],"Scheme\u201d,":[9],"a":[10],"non-additive":[11],"but":[12],"interaction-enhancing":[13],"electron":[14,43],"density":[15],"fragmentation":[16],"scheme":[17],"to":[18,56],"standard":[20],"ADMA":[21,28,85,100],"linear-scaling":[22],"macromolecular":[23],"quantum":[24],"chemistry":[25],"approach":[26],"(where":[27],"=":[29],"Adjustable":[30],"Density":[31],"Matrix":[32],"Assembler,":[33],"an":[34,58],"exactly":[35],"additive":[36],"s":[37],"cheme),":[38],"generating":[39],"ab":[40],"initio":[41],"quality":[42],"densities":[44],"and":[45,65,113],"other":[46],"calculated":[47],"molecular":[48],"properties":[49],"for":[50,62,97],"large":[51],"molecules,":[52],"it":[53],"is":[54,87],"possible":[55],"obtain":[57],"enhanced":[59],"diagnostic":[60],"tool":[61],"detection":[64],"comparison":[66],"shape":[68],"changing":[69],"effects":[70],"intramolecular,":[72],"as":[73,75],"well":[74],"intermolecular":[76],"interactions.":[77],"The":[78],"required":[79,109],"algorithmic":[80],"modification":[81],"original":[84,99],"method":[86,101],"only":[88,91],"minor,":[89],"using":[90],"quantities":[92],"which":[93],"are":[94,111,116],"already":[95],"generated":[96],"itself.":[102],"In":[103],"this":[104],"study":[105],"some":[106],"conditions":[110],"investigated":[112],"actual":[114],"approaches":[115],"presented.":[117]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}