{"id":"https://openalex.org/W2143645404","doi":"https://doi.org/10.1002/jcc.540150806","title":"An optimized AM1/MST method for the MST\u2010SCRF representation of solvated systems","display_name":"An optimized AM1/MST method for the MST\u2010SCRF representation of solvated systems","publication_year":1994,"publication_date":"1994-08-01","ids":{"openalex":"https://openalex.org/W2143645404","doi":"https://doi.org/10.1002/jcc.540150806","mag":"2143645404"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540150806","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150806","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","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/A5058817123","display_name":"F. Javier Luque","orcid":"https://orcid.org/0000-0002-8049-3567"},"institutions":[{"id":"https://openalex.org/I71999127","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57","country_code":"ES","type":"education","lineage":["https://openalex.org/I71999127"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"F. J. Luque","raw_affiliation_strings":["Departament de Farma\u0300cia, Unitat Fisicoqui\u0301mica, Facultat de Farma\u0300cia, Universitat de Barcelona, Avgda Diagonal sn, Barcelona 08028, Spain","Departament de Farm\u00e0cia, Unitat Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Avgda Diagonal sn, Barcelona 08028, Spain"],"affiliations":[{"raw_affiliation_string":"Departament de Farma\u0300cia, Unitat Fisicoqui\u0301mica, Facultat de Farma\u0300cia, Universitat de Barcelona, Avgda Diagonal sn, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"Departament de Farm\u00e0cia, Unitat Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Avgda Diagonal sn, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I71999127"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018908516","display_name":"M. Bachs","orcid":null},"institutions":[{"id":"https://openalex.org/I71999127","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57","country_code":"ES","type":"education","lineage":["https://openalex.org/I71999127"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"M. Bachs","raw_affiliation_strings":["Departament de Farma\u0300cia, Unitat Fisicoqui\u0301mica, Facultat de Farma\u0300cia, Universitat de Barcelona, Avgda Diagonal sn, Barcelona 08028, Spain","Departament de Farm\u00e0cia, Unitat Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Avgda Diagonal sn, Barcelona 08028, Spain"],"affiliations":[{"raw_affiliation_string":"Departament de Farma\u0300cia, Unitat Fisicoqui\u0301mica, Facultat de Farma\u0300cia, Universitat de Barcelona, Avgda Diagonal sn, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"Departament de Farm\u00e0cia, Unitat Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Avgda Diagonal sn, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I71999127"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5006399866","display_name":"Modesto Orozco","orcid":"https://orcid.org/0000-0002-8608-3278"},"institutions":[{"id":"https://openalex.org/I71999127","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57","country_code":"ES","type":"education","lineage":["https://openalex.org/I71999127"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Modesto Orozco","raw_affiliation_strings":["Departament de Bioqui\u0301mica, Facultat de Qui\u0301mica, Universitat de Barcelona, Marti\u0301 i Franque\u0300s 1, Barcelona 08028, Spain","Departament de Farm\u00e0cia, Unitat Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Avgda Diagonal sn, Barcelona 08028, Spain"],"affiliations":[{"raw_affiliation_string":"Departament de Bioqui\u0301mica, Facultat de Qui\u0301mica, Universitat de Barcelona, Marti\u0301 i Franque\u0300s 1, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"Departament de Farm\u00e0cia, Unitat Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Avgda Diagonal sn, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I71999127"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5006399866","https://openalex.org/A5058817123"],"corresponding_institution_ids":["https://openalex.org/I71999127"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":7.0507,"has_fulltext":false,"cited_by_count":75,"citation_normalized_percentile":{"value":0.98118435,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"15","issue":"8","first_page":"847","last_page":"857"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9997000098228455,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9997000098228455,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9987999796867371,"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/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.9976000189781189,"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/representation","display_name":"Representation (politics)","score":0.5026178359985352},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.39883166551589966}],"concepts":[{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.5026178359985352},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.39883166551589966},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540150806","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150806","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.8100000023841858,"display_name":"Clean water and sanitation","id":"https://metadata.un.org/sdg/6"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":48,"referenced_works":["https://openalex.org/W147939656","https://openalex.org/W392216590","https://openalex.org/W1984163132","https://openalex.org/W1989189386","https://openalex.org/W1989336792","https://openalex.org/W1996305503","https://openalex.org/W2001885552","https://openalex.org/W2007279618","https://openalex.org/W2007464721","https://openalex.org/W2009961424","https://openalex.org/W2013842245","https://openalex.org/W2018823030","https://openalex.org/W2026062139","https://openalex.org/W2028737982","https://openalex.org/W2033990154","https://openalex.org/W2043560137","https://openalex.org/W2046412723","https://openalex.org/W2051767505","https://openalex.org/W2058834481","https://openalex.org/W2062878134","https://openalex.org/W2063667373","https://openalex.org/W2064763870","https://openalex.org/W2065655440","https://openalex.org/W2065756075","https://openalex.org/W2066520163","https://openalex.org/W2069002738","https://openalex.org/W2073775843","https://openalex.org/W2074980249","https://openalex.org/W2077973224","https://openalex.org/W2080219460","https://openalex.org/W2082810775","https://openalex.org/W2082812506","https://openalex.org/W2091124491","https://openalex.org/W2094642658","https://openalex.org/W2095229878","https://openalex.org/W2095474273","https://openalex.org/W2102537419","https://openalex.org/W2113072231","https://openalex.org/W2130102655","https://openalex.org/W2144173899","https://openalex.org/W2149469850","https://openalex.org/W2150733798","https://openalex.org/W2158810699","https://openalex.org/W2161642759","https://openalex.org/W2169655552","https://openalex.org/W2170425615","https://openalex.org/W2321440455","https://openalex.org/W2326203395"],"related_works":["https://openalex.org/W2748952813","https://openalex.org/W2390279801","https://openalex.org/W2358668433","https://openalex.org/W2376932109","https://openalex.org/W2001405890","https://openalex.org/W2382290278","https://openalex.org/W2350741829","https://openalex.org/W2530322880","https://openalex.org/W1596801655","https://openalex.org/W2359140296"],"abstract_inverted_index":{"Abstract":[0],"The":[1],"AM1/MST":[2,59],"strategy":[3,28],"for":[4],"the":[5,21,25,31,37,45,58,67,79,87,92,98],"computation":[6],"of":[7,39,57,71,81,100],"hydrated":[8],"neutral":[9],"molecules":[10],"has":[11],"been":[12],"optimized.":[13],"For":[14],"this":[15],"purpose,":[16],"we":[17,51],"have":[18,52],"systematically":[19],"explored":[20],"best":[22],"cavity":[23],"definition,":[24],"most":[26],"suitable":[27],"to":[29,43,64],"compute":[30],"molecular":[32],"electrostatic":[33],"potential":[34],"(MEP),":[35],"and":[36],"use":[38],"MEP":[40],"scaling":[41],"factors":[42],"correct":[44],"semiempirical":[46],"MEPs.":[47],"As":[48],"a":[49],"result,":[50],"developed":[53],"an":[54],"optimized":[55],"version":[56],"method,":[60],"which":[61],"allows":[62],"us":[63],"reproduce":[65],"well":[66,85],"experimental":[68],"free":[69],"energies":[70],"hydration":[72],"(root":[73],"mean":[74],"square,":[75],"rms,":[76],"deviation":[77],"in":[78,97],"range":[80,99],"1":[82],"kcal/mol)":[83],"as":[84,86],"water\u2010induced":[88],"dipoles":[89],"computed":[90],"at":[91],"6\u201031G*/MST":[93],"level":[94],"(rms":[95],"deviations":[96],"0.3":[101],"D).":[102],"\u00a9":[103],"1994":[104],"by":[105],"John":[106],"Wiley":[107],"&":[108],"Sons,":[109],"Inc.":[110]},"counts_by_year":[{"year":2019,"cited_by_count":1},{"year":2014,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}