{"id":"https://openalex.org/W4406492433","doi":"https://doi.org/10.1021/acs.jcim.4c01874","title":"Systematic Approach to Parametrization of Disaccharides for the Martini 3 Coarse-Grained Force Field","display_name":"Systematic Approach to Parametrization of Disaccharides for the Martini 3 Coarse-Grained Force Field","publication_year":2025,"publication_date":"2025-01-17","ids":{"openalex":"https://openalex.org/W4406492433","doi":"https://doi.org/10.1021/acs.jcim.4c01874","pmid":"https://pubmed.ncbi.nlm.nih.gov/39818849"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c01874","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01874","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jcim.4c01874","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5047543536","display_name":"Astrid F. Brandner","orcid":"https://orcid.org/0000-0002-5023-8127"},"institutions":[{"id":"https://openalex.org/I40120149","display_name":"University of Oxford","ror":"https://ror.org/052gg0110","country_code":"GB","type":"education","lineage":["https://openalex.org/I40120149"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Astrid F. Brandner","raw_affiliation_strings":["Department of Biochemistry","University of Oxford","Department of Biochemistry, University of Oxford, Oxford OX1 3QU, U.K"],"affiliations":[{"raw_affiliation_string":"Department of Biochemistry","institution_ids":[]},{"raw_affiliation_string":"University of Oxford","institution_ids":["https://openalex.org/I40120149"]},{"raw_affiliation_string":"Department of Biochemistry, University of Oxford, Oxford OX1 3QU, U.K","institution_ids":["https://openalex.org/I40120149"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090398452","display_name":"Iain P. S. Smith","orcid":"https://orcid.org/0000-0002-1562-3361"},"institutions":[{"id":"https://openalex.org/I40120149","display_name":"University of Oxford","ror":"https://ror.org/052gg0110","country_code":"GB","type":"education","lineage":["https://openalex.org/I40120149"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Iain P. S. Smith","raw_affiliation_strings":["Department of Biochemistry","University of Oxford","Department of Biochemistry, University of Oxford, Oxford OX1 3QU, U.K"],"affiliations":[{"raw_affiliation_string":"Department of Biochemistry","institution_ids":[]},{"raw_affiliation_string":"University of Oxford","institution_ids":["https://openalex.org/I40120149"]},{"raw_affiliation_string":"Department of Biochemistry, University of Oxford, Oxford OX1 3QU, U.K","institution_ids":["https://openalex.org/I40120149"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062095380","display_name":"\u202aSiewert J. Marrink","orcid":null},"institutions":[{"id":"https://openalex.org/I169381384","display_name":"University of Groningen","ror":"https://ror.org/012p63287","country_code":"NL","type":"education","lineage":["https://openalex.org/I169381384"]}],"countries":["NL"],"is_corresponding":true,"raw_author_name":"Siewert J. Marrink","raw_affiliation_strings":["Groningen Biomolecular Sciences and Biotechnology Institute, University of Groningen, Nijenborgh 7, 9747 AG Groningen, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Groningen Biomolecular Sciences and Biotechnology Institute, University of Groningen, Nijenborgh 7, 9747 AG Groningen, The Netherlands","institution_ids":["https://openalex.org/I169381384"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017675228","display_name":"Paulo C. T. Souza","orcid":"https://orcid.org/0000-0003-0660-1301"},"institutions":[{"id":"https://openalex.org/I100532134","display_name":"Universit\u00e9 Claude Bernard Lyon 1","ror":"https://ror.org/029brtt94","country_code":"FR","type":"education","lineage":["https://openalex.org/I100532134","https://openalex.org/I203339264"]},{"id":"https://openalex.org/I113428412","display_name":"\u00c9cole Normale Sup\u00e9rieure de Lyon","ror":"https://ror.org/04zmssz18","country_code":"FR","type":"education","lineage":["https://openalex.org/I113428412","https://openalex.org/I203339264"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I154526488","display_name":"Inserm","ror":"https://ror.org/02vjkv261","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Paulo C. T. Souza","raw_affiliation_strings":["Centre Blaise Pascal de Simulation et de Mod\u00e9lisation Num\u00e9rique, Ecole Normale Sup\u00e9rieure de Lyon, 46 All\u00e9e d\u2019Italie, 69364 Lyon, France","Laboratoire de Biologie et Mod\u00e9lisation de la Cellule, CNRS, UMR 5239, Inserm, U1293, Universit\u00e9 Claude Bernard Lyon 1, Ecole Normale Sup\u00e9rieure de Lyon, 46 All\u00e9e d\u2019Italie, 69364 Lyon, France"],"affiliations":[{"raw_affiliation_string":"Centre Blaise Pascal de Simulation et de Mod\u00e9lisation Num\u00e9rique, Ecole Normale Sup\u00e9rieure de Lyon, 46 All\u00e9e d\u2019Italie, 69364 Lyon, France","institution_ids":["https://openalex.org/I113428412"]},{"raw_affiliation_string":"Laboratoire de Biologie et Mod\u00e9lisation de la Cellule, CNRS, UMR 5239, Inserm, U1293, Universit\u00e9 Claude Bernard Lyon 1, Ecole Normale Sup\u00e9rieure de Lyon, 46 All\u00e9e d\u2019Italie, 69364 Lyon, France","institution_ids":["https://openalex.org/I154526488","https://openalex.org/I113428412","https://openalex.org/I100532134","https://openalex.org/I1294671590"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5079670006","display_name":"Syma Khalid","orcid":"https://orcid.org/0000-0002-3694-5044"},"institutions":[{"id":"https://openalex.org/I40120149","display_name":"University of Oxford","ror":"https://ror.org/052gg0110","country_code":"GB","type":"education","lineage":["https://openalex.org/I40120149"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Syma Khalid","raw_affiliation_strings":["Department of Biochemistry","University of Oxford","Department of Biochemistry, University of Oxford, Oxford OX1 3QU, U.K"],"affiliations":[{"raw_affiliation_string":"Department of Biochemistry","institution_ids":[]},{"raw_affiliation_string":"University of Oxford","institution_ids":["https://openalex.org/I40120149"]},{"raw_affiliation_string":"Department of Biochemistry, University of Oxford, Oxford OX1 3QU, U.K","institution_ids":["https://openalex.org/I40120149"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5017675228","https://openalex.org/A5062095380","https://openalex.org/A5079670006"],"corresponding_institution_ids":["https://openalex.org/I100532134","https://openalex.org/I113428412","https://openalex.org/I1294671590","https://openalex.org/I154526488","https://openalex.org/I169381384","https://openalex.org/I40120149"],"apc_list":null,"apc_paid":null,"fwci":9.748,"has_fulltext":true,"cited_by_count":14,"citation_normalized_percentile":{"value":0.98322056,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":100},"biblio":{"volume":"65","issue":"3","first_page":"1537","last_page":"1548"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10602","display_name":"Glycosylation and Glycoproteins Research","score":0.9955999851226807,"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/T10602","display_name":"Glycosylation and Glycoproteins Research","score":0.9955999851226807,"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/T11048","display_name":"Bacteriophages and microbial interactions","score":0.993399977684021,"subfield":{"id":"https://openalex.org/subfields/2303","display_name":"Ecology"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10835","display_name":"Carbohydrate Chemistry and Synthesis","score":0.9830999970436096,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.7847362756729126},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.7584958076477051},{"id":"https://openalex.org/keywords/parametrization","display_name":"Parametrization (atmospheric modeling)","score":0.7293801307678223},{"id":"https://openalex.org/keywords/macromolecule","display_name":"Macromolecule","score":0.5614853501319885},{"id":"https://openalex.org/keywords/conformational-ensembles","display_name":"Conformational ensembles","score":0.5358359217643738},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4878065884113312},{"id":"https://openalex.org/keywords/function","display_name":"Function (biology)","score":0.4569043219089508},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.43912410736083984},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.4369082450866699},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.40871667861938477},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3626123070716858},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3475680351257324},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2602388858795166},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.11956509947776794},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.10730376839637756},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.10317236185073853}],"concepts":[{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.7847362756729126},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7584958076477051},{"id":"https://openalex.org/C202887219","wikidata":"https://www.wikidata.org/wiki/Q3895221","display_name":"Parametrization (atmospheric modeling)","level":3,"score":0.7293801307678223},{"id":"https://openalex.org/C204389451","wikidata":"https://www.wikidata.org/wiki/Q178593","display_name":"Macromolecule","level":2,"score":0.5614853501319885},{"id":"https://openalex.org/C2777936996","wikidata":"https://www.wikidata.org/wiki/Q17148461","display_name":"Conformational ensembles","level":3,"score":0.5358359217643738},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4878065884113312},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.4569043219089508},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.43912410736083984},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.4369082450866699},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.40871667861938477},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3626123070716858},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3475680351257324},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2602388858795166},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.11956509947776794},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.10730376839637756},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.10317236185073853},{"id":"https://openalex.org/C74902906","wikidata":"https://www.wikidata.org/wiki/Q1190858","display_name":"Radiative transfer","level":2,"score":0.0},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0},{"id":"https://openalex.org/C78458016","wikidata":"https://www.wikidata.org/wiki/Q840400","display_name":"Evolutionary biology","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D002236","descriptor_name":"Carbohydrate Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002236","descriptor_name":"Carbohydrate Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002236","descriptor_name":"Carbohydrate Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002236","descriptor_name":"Carbohydrate Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002236","descriptor_name":"Carbohydrate Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004187","descriptor_name":"Disaccharides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D004187","descriptor_name":"Disaccharides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D004187","descriptor_name":"Disaccharides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D004187","descriptor_name":"Disaccharides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D004187","descriptor_name":"Disaccharides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D005947","descriptor_name":"Glucose","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005947","descriptor_name":"Glucose","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005947","descriptor_name":"Glucose","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005947","descriptor_name":"Glucose","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005947","descriptor_name":"Glucose","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008358","descriptor_name":"Mannose","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008358","descriptor_name":"Mannose","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008358","descriptor_name":"Mannose","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008358","descriptor_name":"Mannose","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008358","descriptor_name":"Mannose","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":8,"locations":[{"id":"doi:10.1021/acs.jcim.4c01874","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01874","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:39818849","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39818849","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:HAL:hal-04896377v1","is_oa":true,"landing_page_url":"https://hal.science/hal-04896377","pdf_url":"https://hal.science/hal-04896377v1/document","source":{"id":"https://openalex.org/S4406922466","display_name":"SPIRE - Sciences Po Institutional REpository","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling, 2025, &#x27E8;10.1021/acs.jcim.4c01874&#x27E9;","raw_type":"Journal articles"},{"id":"pmh:oai:pubmedcentral.nih.gov:11815824","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11815824","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC11815824/pdf/ci4c01874.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},{"id":"pmh:oai:ora.ox.ac.uk:uuid:ecb6f050-bf06-48a1-ac94-afd4ac4f2772","is_oa":false,"landing_page_url":null,"pdf_url":null,"source":{"id":"https://openalex.org/S4306402636","display_name":"Oxford University Research Archive (ORA) (University of Oxford)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I40120149","host_organization_name":"University of Oxford","host_organization_lineage":["https://openalex.org/I40120149"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Jisc Publications Router","raw_type":"http://purl.org/coar/resource_type/c_dcae04bc"},{"id":"pmh:oai:pure.rug.nl:openaire/a329f1a4-b7a0-44b4-80a7-df29e67fa552","is_oa":true,"landing_page_url":"https://research.rug.nl/en/publications/a329f1a4-b7a0-44b4-80a7-df29e67fa552","pdf_url":null,"source":{"id":"https://openalex.org/S4306400420","display_name":"University of Groningen research database (University of Groningen / Centre for Information Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I169381384","host_organization_name":"University of Groningen","host_organization_lineage":["https://openalex.org/I169381384"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Brandner, A F, Smith, I P S, Marrink, S J, Souza, P C T & Khalid, S 2025, 'Systematic Approach to Parametrization of Disaccharides for the Martini 3 Coarse-Grained Force Field', Journal of Chemical Information and Modeling, vol. 65, no. 3, pp. 1537-1548. https://doi.org/10.1021/acs.jcim.4c01874","raw_type":"info:eu-repo/semantics/publishedVersion"},{"id":"pmh:oai:pure.rug.nl:openaire_cris_publications/a329f1a4-b7a0-44b4-80a7-df29e67fa552","is_oa":true,"landing_page_url":"https://research.rug.nl/files/1266214449/brandner-et-al-2025-systematic-approach-to-parametrization-of-disaccharides-for-the-martini-3-coarse-grained-force-field.pdf","pdf_url":null,"source":{"id":"https://openalex.org/S4306400420","display_name":"University of Groningen research database (University of Groningen / Centre for Information Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I169381384","host_organization_name":"University of Groningen","host_organization_lineage":["https://openalex.org/I169381384"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Brandner, A F, Smith, I P S, Marrink, S J, Souza, P C T & Khalid, S 2025, 'Systematic Approach to Parametrization of Disaccharides for the Martini 3 Coarse-Grained Force Field', Journal of Chemical Information and Modeling, vol. 65, no. 3, pp. 1537-1548. https://doi.org/10.1021/acs.jcim.4c01874","raw_type":"info:eu-repo/semantics/publishedVersion"},{"id":"pmh:oai:pure.rug.nl:publications/a329f1a4-b7a0-44b4-80a7-df29e67fa552","is_oa":true,"landing_page_url":"https://hdl.handle.net/11370/a329f1a4-b7a0-44b4-80a7-df29e67fa552","pdf_url":null,"source":{"id":"https://openalex.org/S4306400420","display_name":"University of Groningen research database (University of Groningen / Centre for Information Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I169381384","host_organization_name":"University of Groningen","host_organization_lineage":["https://openalex.org/I169381384"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Brandner, A F, Smith, I P S, Marrink, S J, Souza, P C T & Khalid, S 2025, 'Systematic Approach to Parametrization of Disaccharides for the Martini 3 Coarse-Grained Force Field', Journal of Chemical Information and Modeling, vol. 65, no. 3, pp. 1537-1548. https://doi.org/10.1021/acs.jcim.4c01874","raw_type":"info:eu-repo/semantics/publishedVersion"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.4c01874","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01874","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2087520253","display_name":null,"funder_award_id":"EP/R029407/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G2294521787","display_name":null,"funder_award_id":"EP/R029407/2","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G2620866968","display_name":null,"funder_award_id":"EP/X035603","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G2995304911","display_name":null,"funder_award_id":"EP/V030779/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G3227673490","display_name":null,"funder_award_id":"EP/X035603/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G4373373151","display_name":null,"funder_award_id":"EP/X035603, EP/V030779","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G4973929103","display_name":null,"funder_award_id":"funding","funder_id":"https://openalex.org/F4320322892","funder_display_name":"Centre National de la Recherche Scientifique"},{"id":"https://openalex.org/G5640121800","display_name":null,"funder_award_id":"(CNRS)","funder_id":"https://openalex.org/F4320322892","funder_display_name":"Centre National de la Recherche Scientifique"},{"id":"https://openalex.org/G693515516","display_name":null,"funder_award_id":"EP/V030779","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G7758152977","display_name":null,"funder_award_id":"support","funder_id":"https://openalex.org/F4320322892","funder_display_name":"Centre National de la Recherche Scientifique"}],"funders":[{"id":"https://openalex.org/F4320307781","display_name":"Sanofi","ror":"https://ror.org/027vj4x92"},{"id":"https://openalex.org/F4320322892","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73"},{"id":"https://openalex.org/F4320329934","display_name":"\u00c9cole Normale Sup\u00e9rieure de Lyon","ror":"https://ror.org/04zmssz18"},{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"},{"id":"https://openalex.org/F8507156108","display_name":"EPA Cephalosporin Fund","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":49,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1569981240","https://openalex.org/W1988966516","https://openalex.org/W2041070854","https://openalex.org/W2059375062","https://openalex.org/W2070457843","https://openalex.org/W2075797628","https://openalex.org/W2080139256","https://openalex.org/W2088169918","https://openalex.org/W2098943363","https://openalex.org/W2100561975","https://openalex.org/W2109154308","https://openalex.org/W2119806687","https://openalex.org/W2128572087","https://openalex.org/W2129374849","https://openalex.org/W2132022337","https://openalex.org/W2149761516","https://openalex.org/W2170711116","https://openalex.org/W2171268876","https://openalex.org/W2178132894","https://openalex.org/W2320107709","https://openalex.org/W2510475640","https://openalex.org/W2527725090","https://openalex.org/W2601198875","https://openalex.org/W2742728333","https://openalex.org/W2743526077","https://openalex.org/W2913977622","https://openalex.org/W2949223833","https://openalex.org/W3023376619","https://openalex.org/W3036834965","https://openalex.org/W3040485091","https://openalex.org/W3138045007","https://openalex.org/W3148042916","https://openalex.org/W3159657574","https://openalex.org/W3195039506","https://openalex.org/W3201512288","https://openalex.org/W4205573868","https://openalex.org/W4210716654","https://openalex.org/W4226033722","https://openalex.org/W4283464776","https://openalex.org/W4283814259","https://openalex.org/W4300960203","https://openalex.org/W4308364841","https://openalex.org/W4317851248","https://openalex.org/W4362519821","https://openalex.org/W4386498524","https://openalex.org/W4390245091","https://openalex.org/W4392304002","https://openalex.org/W4400646704"],"related_works":["https://openalex.org/W3127534742","https://openalex.org/W2022269912","https://openalex.org/W2811043963","https://openalex.org/W2161972019","https://openalex.org/W4366465732","https://openalex.org/W4321013117","https://openalex.org/W2312858532","https://openalex.org/W1998915375","https://openalex.org/W4386568614","https://openalex.org/W1997604252"],"abstract_inverted_index":{"Sugars":[0],"are":[1,31,97],"ubiquitous":[2],"in":[3,7,21,110,128],"biology;":[4],"they":[5,15,30],"occur":[6],"all":[8],"kingdoms":[9],"of":[10,23,26,36,47,54,76,83,93,107,112,120,161,181],"life.":[11],"Despite":[12],"their":[13,63],"prevalence,":[14],"have":[16,124],"often":[17,98],"been":[18],"somewhat":[19],"neglected":[20],"studies":[22],"structure-dynamics-function":[24],"relationships":[25],"macromolecules":[27],"to":[28,43,73,102],"which":[29],"attached,":[32],"with":[33],"the":[34,44,51,74,80,90,133,162,182],"exception":[35],"nucleic":[37],"acids.":[38],"This":[39],"is":[40,143,168],"largely":[41],"due":[42],"inherent":[45],"difficulties":[46],"not":[48,176],"only":[49],"studying":[50],"conformational":[52,77],"dynamics":[53,67],"sugars":[55,84],"using":[56],"experimental":[57],"methods":[58],"but":[59],"indeed":[60],"also":[61],"resolving":[62],"static":[64],"structures.":[65],"Molecular":[66],"(MD)":[68],"simulations":[69,96,119,142],"offer":[70],"a":[71,104,148],"route":[72],"prediction":[75],"ensembles":[78],"and":[79,85,153,174],"time-dependent":[81],"behavior":[82],"glycosylated":[86],"macromolecules.":[87],"However,":[88],"at":[89],"all-atom":[91],"level":[92],"detail,":[94],"MD":[95],"too":[99],"computationally":[100],"demanding":[101],"allow":[103],"systematic":[105],"investigation":[106],"molecular":[108],"interactions":[109],"systems":[111,123],"interest.":[113],"To":[114],"overcome":[115],"this,":[116],"large":[117],"scale":[118],"complex":[121],"biological":[122],"profited":[125],"from":[126,165],"advances":[127],"coarse-grained":[129],"(CG)":[130],"simulations.":[131],"Perhaps":[132],"most":[134],"widely":[135],"used":[136,184],"CG":[137,163],"force":[138],"field":[139],"for":[140,151,156,185],"biomolecular":[141],"Martini.":[144],"Here,":[145],"we":[146,178],"present":[147],"parameter":[149],"set":[150],"glucose-":[152],"mannose-based":[154],"disaccharides":[155],"Martini":[157],"3.":[158],"The":[159],"generation":[160],"parameters":[164],"atomistic":[166],"trajectories":[167],"automated":[169],"as":[170,172],"fully":[171],"possible,":[173,177],"where":[175],"provide":[179],"details":[180],"protocol":[183],"manual":[186],"intervention.":[187]},"counts_by_year":[{"year":2026,"cited_by_count":5},{"year":2025,"cited_by_count":8},{"year":2024,"cited_by_count":1}],"updated_date":"2026-04-14T08:04:32.555800","created_date":"2025-10-10T00:00:00"}
