{"id":"https://openalex.org/W1965761289","doi":"https://doi.org/10.1021/j100011a061","title":"Molecular Mechanical and Molecular Dynamic Simulations of Glycoproteins and Oligosaccharides. 1. GLYCAM_93 Parameter Development","display_name":"Molecular Mechanical and Molecular Dynamic Simulations of Glycoproteins and Oligosaccharides. 1. GLYCAM_93 Parameter Development","publication_year":1995,"publication_date":"1995-03-01","ids":{"openalex":"https://openalex.org/W1965761289","doi":"https://doi.org/10.1021/j100011a061","mag":"1965761289"},"language":"en","primary_location":{"id":"doi:10.1021/j100011a061","doi":"https://doi.org/10.1021/j100011a061","is_oa":false,"landing_page_url":"https://doi.org/10.1021/j100011a061","pdf_url":null,"source":{"id":"https://openalex.org/S24459064","display_name":"The Journal of Physical Chemistry","issn_l":"0022-3654","issn":["0022-3654","1541-5740"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5086719622","display_name":"Robert J. Woods","orcid":"https://orcid.org/0000-0002-2400-6293","observed_orcids":["https://orcid.org/0000-0002-2400-6293"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Robert J. Woods","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062018516","display_name":"Raymond Allen Dwek","orcid":"https://orcid.org/0000-0001-9989-2245","observed_orcids":["https://orcid.org/0000-0001-9989-2245"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Raymond A. Dwek","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103399041","display_name":"Christopher J. Edge","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Christopher J. Edge","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5060905709","display_name":"Bert Fraser\u2010Reid","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Bert Fraser-Reid","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":12.9114,"has_fulltext":false,"cited_by_count":442,"citation_normalized_percentile":{"value":0.99573021,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":87,"max":100},"biblio":{"volume":"99","issue":"11","first_page":"3832","last_page":"3846"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10835","display_name":"Carbohydrate Chemistry and Synthesis","score":0.5292999744415283,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"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/T10835","display_name":"Carbohydrate Chemistry and Synthesis","score":0.5292999744415283,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"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":0.17800000309944153,"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/T10602","display_name":"Glycosylation and Glycoproteins Research","score":0.1160999983549118,"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/force-field-parameterization","display_name":"force field parameterization","score":0.8349999785423279},{"id":"https://openalex.org/keywords/glycoproteins","display_name":"glycoproteins","score":0.9599999785423279},{"id":"https://openalex.org/keywords/oligosaccharides","display_name":"oligosaccharides","score":0.9990000128746033},{"id":"https://openalex.org/keywords/glycosidic-bond","display_name":"glycosidic linkage","score":0.8019999861717224},{"id":"https://openalex.org/keywords/molecular-electrostatic-potential","display_name":"molecular electrostatic potential","score":0.7009999752044678},{"id":"https://openalex.org/keywords/atomic-charges","display_name":"atomic charges","score":0.7229999899864197},{"id":"https://openalex.org/keywords/monosaccharides","display_name":"monosaccharides","score":0.7630000114440918},{"id":"https://openalex.org/keywords/tip3p-water-model","display_name":"TIP3P water model","score":0.7440000176429749},{"id":"https://openalex.org/keywords/amber-force-field","display_name":"AMBER force field","score":0.5699999928474426}],"concepts":[{"id":"https://openalex.org/C2778805511","wikidata":"https://www.wikidata.org/wiki/Q1713","display_name":"Citation","level":2,"score":0.5975471138954163},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5495530366897583},{"id":"https://openalex.org/C2778407487","wikidata":"https://www.wikidata.org/wiki/Q14565201","display_name":"Altmetrics","level":2,"score":0.536372184753418},{"id":"https://openalex.org/C2778447006","wikidata":"https://www.wikidata.org/wiki/Q1156474","display_name":"Icon","level":2,"score":0.5344492793083191},{"id":"https://openalex.org/C518677369","wikidata":"https://www.wikidata.org/wiki/Q202833","display_name":"Social media","level":2,"score":0.46323391795158386},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.4196079969406128},{"id":"https://openalex.org/C161191863","wikidata":"https://www.wikidata.org/wiki/Q199655","display_name":"Library science","level":1,"score":0.3622555136680603},{"id":"https://openalex.org/C136764020","wikidata":"https://www.wikidata.org/wiki/Q466","display_name":"World Wide Web","level":1,"score":0.3325309157371521},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/j100011a061","doi":"https://doi.org/10.1021/j100011a061","is_oa":false,"landing_page_url":"https://doi.org/10.1021/j100011a061","pdf_url":null,"source":{"id":"https://openalex.org/S24459064","display_name":"The Journal of Physical Chemistry","issn_l":"0022-3654","issn":["0022-3654","1541-5740"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry","raw_type":"journal-article"},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.721.6646","doi":null,"is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.721.6646","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://www.bioch.ox.ac.uk/glycob/papers/j_phys_chem_%281995%29_99_p3832.pdf","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W7100682380","https://openalex.org/W7110498330","https://openalex.org/W2425307228","https://openalex.org/W2061433500","https://openalex.org/W2610295199","https://openalex.org/W2611152121","https://openalex.org/W2085074864","https://openalex.org/W2610992898","https://openalex.org/W2032340633","https://openalex.org/W1991297990"],"abstract_inverted_index":{"A":[0],"new":[1,142],"parameter":[2],"set":[3,50],"(GLYCAM-93)":[4],"that":[5,71,73,96,127],"is":[6],"consistent":[7,119],"with":[8,43,120],"the":[9,38,44,90,103,121,129,132,146,150,154],"all-atom":[10],"AMBER":[11],"force":[12],"field":[13],"has":[14],"been":[15,69,110],"developed":[16],"for":[17,112,159],"molecular":[18,33,98],"dynamics":[19],"simulations":[20],"of":[21,54,62,79,131,135,153],"glycoproteins":[22],"and":[23,108,162],"oligosaccharides.":[24],"Torsional":[25],"energy":[26],"terms":[27],"were":[28,106],"derived":[29],"from":[30],"ab":[31,65],"initio":[32,66],"orbital":[34],"calculations":[35,67],"performed":[36,70],"at":[37,102],"restricted":[39],"Hartree-Fock":[40],"(RHF)":[41],"level":[42,105],"split":[45],"valence":[46],"6-31G":[47],"*":[48],"basis":[49],"on":[51,149],"a":[52,60,74],"series":[53],"moderately":[55],"large":[56],"representative":[57],"\u201cfragments\u201d,":[58],"each":[59,113],"derivative":[61],"tetrahydropyran.":[63],"High-level":[64],"have":[68,109],"indicate":[72],"gauche":[75],"preference":[76],"in":[77,89,157],"1,2dmethoxyethane,":[78],"particular":[80],"relevance":[81],"to":[82],"1-6":[83],"linked":[84],"sugars,":[85],"does":[86],"not":[87],"exist":[88],"gas":[91],"phase.":[92],"Net":[93],"atomic":[94,137],"charges":[95,138],"reproduce":[97],"electrostatic":[99],"potentials":[100],"(ESPs)":[101],"HF/6-31G*":[104],"employed":[107],"determined":[111],"relevant":[114],"monosaccharide.":[115],"These":[116],"ESP-charges":[117],"are":[118,139],"TIP3P":[122],"water":[123],"model.":[124],"Two":[125],"approaches":[126],"minimize":[128],"problem":[130],"conformational":[133],"dependence":[134],"partial":[136],"discussed.":[140],"The":[141],"parameters":[143],"correctly":[144],"predicted":[145],"subtle":[147],"effects":[148],"rotational":[151],"properties":[152],"glycosidic":[155],"linkages":[156],"models":[158],"methyl":[160],"a-D-gluco-":[161],"a-D-mannopyranoside.":[163]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":11},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":11},{"year":2015,"cited_by_count":13},{"year":2014,"cited_by_count":10},{"year":2013,"cited_by_count":8},{"year":2012,"cited_by_count":21}],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2016-06-24T00:00:00"}