{"id":"https://openalex.org/W4392694351","doi":"https://doi.org/10.1007/s10822-024-00557-1","title":"Molecular dynamics simulations as a guide for modulating small molecule aggregation","display_name":"Molecular dynamics simulations as a guide for modulating small molecule aggregation","publication_year":2024,"publication_date":"2024-03-12","ids":{"openalex":"https://openalex.org/W4392694351","doi":"https://doi.org/10.1007/s10822-024-00557-1","pmid":"https://pubmed.ncbi.nlm.nih.gov/38470532"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-024-00557-1","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-024-00557-1","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-024-00557-1.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"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":"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 Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://link.springer.com/content/pdf/10.1007/s10822-024-00557-1.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5094124854","display_name":"Azam Nesabi","orcid":null},"institutions":[{"id":"https://openalex.org/I2799725268","display_name":"Manchester Academic Health Science Centre","ror":"https://ror.org/04rrkhs81","country_code":"GB","type":"healthcare","lineage":["https://openalex.org/I2799725268"]},{"id":"https://openalex.org/I28407311","display_name":"University of Manchester","ror":"https://ror.org/027m9bs27","country_code":"GB","type":"education","lineage":["https://openalex.org/I28407311"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Azam Nesabi","raw_affiliation_strings":["Division of Pharmacy and Optometry, School of Health Sciences, Manchester Academic Health Sciences Centre, University of Manchester, Oxford Road, Manchester, M13 9PL, UK"],"affiliations":[{"raw_affiliation_string":"Division of Pharmacy and Optometry, School of Health Sciences, Manchester Academic Health Sciences Centre, University of Manchester, Oxford Road, Manchester, M13 9PL, UK","institution_ids":["https://openalex.org/I2799725268","https://openalex.org/I28407311"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059238338","display_name":"Jas Kalayan","orcid":"https://orcid.org/0000-0002-6833-1864"},"institutions":[{"id":"https://openalex.org/I162524378","display_name":"Science and Technology Facilities Council","ror":"https://ror.org/057g20z61","country_code":"GB","type":"government","lineage":["https://openalex.org/I162524378","https://openalex.org/I4210087105"]},{"id":"https://openalex.org/I2802015276","display_name":"Daresbury Laboratory","ror":"https://ror.org/0089bg420","country_code":"GB","type":"facility","lineage":["https://openalex.org/I162524378","https://openalex.org/I2802015276","https://openalex.org/I4210087105"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Jas Kalayan","raw_affiliation_strings":["Daresbury Laboratory, Science and Technologies Facilities Council (STFC), Keckwick Lane, Daresbury, Warrington, WA4 4AD, UK"],"affiliations":[{"raw_affiliation_string":"Daresbury Laboratory, Science and Technologies Facilities Council (STFC), Keckwick Lane, Daresbury, Warrington, WA4 4AD, UK","institution_ids":["https://openalex.org/I162524378","https://openalex.org/I2802015276"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5092768195","display_name":"Sara AlRawashdeh","orcid":null},"institutions":[{"id":"https://openalex.org/I2799725268","display_name":"Manchester Academic Health Science Centre","ror":"https://ror.org/04rrkhs81","country_code":"GB","type":"healthcare","lineage":["https://openalex.org/I2799725268"]},{"id":"https://openalex.org/I28407311","display_name":"University of Manchester","ror":"https://ror.org/027m9bs27","country_code":"GB","type":"education","lineage":["https://openalex.org/I28407311"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Sara Al-Rawashdeh","raw_affiliation_strings":["Division of Pharmacy and Optometry, School of Health Sciences, Manchester Academic Health Sciences Centre, University of Manchester, Oxford Road, Manchester, M13 9PL, UK"],"affiliations":[{"raw_affiliation_string":"Division of Pharmacy and Optometry, School of Health Sciences, Manchester Academic Health Sciences Centre, University of Manchester, Oxford Road, Manchester, M13 9PL, UK","institution_ids":["https://openalex.org/I2799725268","https://openalex.org/I28407311"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035841002","display_name":"Mohammad A. Ghattas","orcid":"https://orcid.org/0000-0002-2240-8037"},"institutions":[{"id":"https://openalex.org/I161913731","display_name":"Al Ain University","ror":"https://ror.org/023abrt21","country_code":"AE","type":"education","lineage":["https://openalex.org/I161913731"]}],"countries":["AE"],"is_corresponding":false,"raw_author_name":"Mohammad A. Ghattas","raw_affiliation_strings":["College of Pharmacy, Al Ain University, Abu Dhabi, UAE"],"affiliations":[{"raw_affiliation_string":"College of Pharmacy, Al Ain University, Abu Dhabi, UAE","institution_ids":["https://openalex.org/I161913731"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5045152103","display_name":"Richard A. Bryce","orcid":"https://orcid.org/0000-0002-8145-2345"},"institutions":[{"id":"https://openalex.org/I2799725268","display_name":"Manchester Academic Health Science Centre","ror":"https://ror.org/04rrkhs81","country_code":"GB","type":"healthcare","lineage":["https://openalex.org/I2799725268"]},{"id":"https://openalex.org/I28407311","display_name":"University of Manchester","ror":"https://ror.org/027m9bs27","country_code":"GB","type":"education","lineage":["https://openalex.org/I28407311"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Richard A. Bryce","raw_affiliation_strings":["Division of Pharmacy and Optometry, School of Health Sciences, Manchester Academic Health Sciences Centre, University of Manchester, Oxford Road, Manchester, M13 9PL, UK. r.a.bryce@manchester.ac.uk","Division of Pharmacy and Optometry, School of Health Sciences, Manchester Academic Health Sciences Centre, University of Manchester, Oxford Road, Manchester, M13 9PL, UK"],"affiliations":[{"raw_affiliation_string":"Division of Pharmacy and Optometry, School of Health Sciences, Manchester Academic Health Sciences Centre, University of Manchester, Oxford Road, Manchester, M13 9PL, UK. r.a.bryce@manchester.ac.uk","institution_ids":["https://openalex.org/I2799725268"]},{"raw_affiliation_string":"Division of Pharmacy and Optometry, School of Health Sciences, Manchester Academic Health Sciences Centre, University of Manchester, Oxford Road, Manchester, M13 9PL, UK","institution_ids":["https://openalex.org/I2799725268","https://openalex.org/I28407311"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5094124854"],"corresponding_institution_ids":["https://openalex.org/I2799725268","https://openalex.org/I28407311"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":{"value":2890,"currency":"EUR","value_usd":3690},"fwci":4.0194,"has_fulltext":true,"cited_by_count":17,"citation_normalized_percentile":{"value":0.94748036,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":100},"biblio":{"volume":"38","issue":"1","first_page":"11","last_page":"11"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9986000061035156,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9986000061035156,"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":0.9980999827384949,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9959999918937683,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/news-aggregator","display_name":"News aggregator","score":0.8400365114212036},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.7921714782714844},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5835992097854614},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.47862496972084045},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4473945200443268},{"id":"https://openalex.org/keywords/small-molecule","display_name":"Small molecule","score":0.44021615386009216},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.42013415694236755},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.41087469458580017},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.3799333870410919},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.277957558631897},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.10748505592346191}],"concepts":[{"id":"https://openalex.org/C180505990","wikidata":"https://www.wikidata.org/wiki/Q498267","display_name":"News aggregator","level":2,"score":0.8400365114212036},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.7921714782714844},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5835992097854614},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.47862496972084045},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4473945200443268},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.44021615386009216},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.42013415694236755},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.41087469458580017},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.3799333870410919},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.277957558631897},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.10748505592346191},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","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},{"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":5,"locations":[{"id":"doi:10.1007/s10822-024-00557-1","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-024-00557-1","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-024-00557-1.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"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":"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 Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:38470532","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38470532","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 computer-aided molecular design","raw_type":null},{"id":"pmh:oai:pure.atira.dk:openaire/3ae61787-226f-4394-816b-f3a25da63aa7","is_oa":true,"landing_page_url":"https://research.manchester.ac.uk/en/publications/3ae61787-226f-4394-816b-f3a25da63aa7","pdf_url":null,"source":{"id":"https://openalex.org/S4306400662","display_name":"Research Explorer (The University of Manchester)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I28407311","host_organization_name":"University of Manchester","host_organization_lineage":["https://openalex.org/I28407311"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nesabi, A, Kalayan, J, Al-Rawashdeh, S, Ghattas, M A & Bryce, R A 2024, 'Molecular dynamics simulations as a guide for modulating small molecule aggregation', Journal of computer-aided molecular design. https://doi.org/10.1007/s10822-024-00557-1","raw_type":"info:eu-repo/semantics/publishedVersion"},{"id":"pmh:oai:pubmedcentral.nih.gov:10933209","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10933209","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10933209/pdf/10822_2024_Article_557.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 Comput Aided Mol Des","raw_type":"Text"},{"id":"pmh:oai:purl.org/net/epubs:work/57680117","is_oa":true,"landing_page_url":"https://epubs.stfc.ac.uk/work/57680117","pdf_url":null,"source":{"id":"https://openalex.org/S4306400600","display_name":"ePubs (Science and Technology Facilities Council, Research Councils UK)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I162524378","host_organization_name":"Science and Technology Facilities Council","host_organization_lineage":["https://openalex.org/I162524378"],"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":"","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1007/s10822-024-00557-1","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-024-00557-1","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-024-00557-1.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"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":"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 Computer-Aided Molecular Design","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.44999998807907104,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"awards":[{"id":"https://openalex.org/G1015763213","display_name":null,"funder_award_id":"BB/L01386X/1","funder_id":"https://openalex.org/F4320334629","funder_display_name":"Biotechnology and Biological Sciences Research Council"},{"id":"https://openalex.org/G1424008888","display_name":null,"funder_award_id":"BB/T017066/1","funder_id":"https://openalex.org/F4320334629","funder_display_name":"Biotechnology and Biological Sciences Research Council"},{"id":"https://openalex.org/G1592560434","display_name":null,"funder_award_id":"EP/G042853/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G1717999737","display_name":null,"funder_award_id":"BB/L018756/1","funder_id":"https://openalex.org/F4320334629","funder_display_name":"Biotechnology and Biological Sciences Research Council"},{"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/G271256356","display_name":null,"funder_award_id":"EP/E022197/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G284039523","display_name":null,"funder_award_id":"EP/W013738/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G3583580618","display_name":null,"funder_award_id":"BB/K016601/1","funder_id":"https://openalex.org/F4320334629","funder_display_name":"Biotechnology and Biological Sciences Research Council"},{"id":"https://openalex.org/G3889144934","display_name":null,"funder_award_id":"EP/G002843/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G4441579171","display_name":null,"funder_award_id":"EP/N024117/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G5192625861","display_name":null,"funder_award_id":"EP/M015378/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G5337665435","display_name":null,"funder_award_id":"HECBioSim","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G5758995618","display_name":null,"funder_award_id":"EP/M022609/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G5937624051","display_name":null,"funder_award_id":"BB/V016768/1","funder_id":"https://openalex.org/F4320334629","funder_display_name":"Biotechnology and Biological Sciences Research Council"},{"id":"https://openalex.org/G6148688325","display_name":null,"funder_award_id":"EP/M027546/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G7814653466","display_name":null,"funder_award_id":"EP/I030395/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G783393384","display_name":null,"funder_award_id":"EP/J010588/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G8294306494","display_name":null,"funder_award_id":"EP/G007705/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G8476502574","display_name":"The UK High-End Computing Consortium for Biomolecular Simulation","funder_award_id":"EP/L000253/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G8947107902","display_name":null,"funder_award_id":"EP/L000253/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"}],"funders":[{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"},{"id":"https://openalex.org/F4320334629","display_name":"Biotechnology and Biological Sciences Research Council","ror":"https://ror.org/00cwqg982"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4392694351.pdf"},"referenced_works_count":46,"referenced_works":["https://openalex.org/W1597211359","https://openalex.org/W1971375063","https://openalex.org/W1986099885","https://openalex.org/W1994941561","https://openalex.org/W2016969958","https://openalex.org/W2032853185","https://openalex.org/W2037535298","https://openalex.org/W2060139591","https://openalex.org/W2067174909","https://openalex.org/W2072683434","https://openalex.org/W2085181735","https://openalex.org/W2095719702","https://openalex.org/W2118233996","https://openalex.org/W2118405368","https://openalex.org/W2125782931","https://openalex.org/W2127287358","https://openalex.org/W2138338587","https://openalex.org/W2147993766","https://openalex.org/W2154183412","https://openalex.org/W2159266419","https://openalex.org/W2165100068","https://openalex.org/W2166507757","https://openalex.org/W2168587587","https://openalex.org/W2227822952","https://openalex.org/W2311078281","https://openalex.org/W2329540625","https://openalex.org/W2397609778","https://openalex.org/W2417065262","https://openalex.org/W2422133676","https://openalex.org/W2463036497","https://openalex.org/W2560326572","https://openalex.org/W2602586354","https://openalex.org/W2765291069","https://openalex.org/W2781072068","https://openalex.org/W2794011199","https://openalex.org/W2897759135","https://openalex.org/W2910793948","https://openalex.org/W2920809702","https://openalex.org/W2945043176","https://openalex.org/W2968610383","https://openalex.org/W2969640213","https://openalex.org/W3039175056","https://openalex.org/W3042607120","https://openalex.org/W3192722868","https://openalex.org/W3200979355","https://openalex.org/W4388044552"],"related_works":["https://openalex.org/W4382246684","https://openalex.org/W4387845407","https://openalex.org/W2902857455","https://openalex.org/W4207004502","https://openalex.org/W4212982662","https://openalex.org/W2160244398","https://openalex.org/W2907885506","https://openalex.org/W2022444336","https://openalex.org/W4207063555","https://openalex.org/W2601867172"],"abstract_inverted_index":{"Small":[0],"colloidally":[1],"aggregating":[2,166],"molecules":[3],"(SCAMs)":[4],"can":[5],"be":[6,223],"problematic":[7],"for":[8,192],"biological":[9],"assays":[10],"in":[11,24,112,179],"drug":[12,25],"discovery":[13],"campaigns.":[14],"However,":[15],"the":[16,31,35,62,80,94,156,161,172,200,226,237],"self-associating":[17],"properties":[18],"of":[19,38,44,68,82,92,97,104,109,120,143,152,158,164,203,218,228,231],"SCAMs":[20],"have":[21],"potential":[22,221],"applications":[23],"delivery":[26],"and":[27,52,65,132,147],"analytical":[28],"biochemistry.":[29],"Consequently,":[30],"ability":[32,81],"to":[33,74,127,188,222],"predict":[34],"aggregation":[36,95,153,181,219,248],"propensity":[37,96],"a":[39,88,102,117,204,246],"small":[40],"organic":[41],"molecule":[42,123],"is":[43],"considerable":[45],"interest.":[46],"Chemoinformatics-based":[47],"filters":[48],"such":[49],"as":[50,87,125],"ChemAGG":[51],"Aggregator":[53,130],"Advisor":[54,131],"offer":[55],"rapid":[56,212],"assessment":[57],"but":[58],"are":[59,141],"limited":[60],"by":[61,129,134],"assay":[63],"quality":[64],"structural":[66],"diversity":[67],"their":[69],"training":[70],"set":[71,103,157],"data.":[72],"Complementary":[73],"these":[75],"tools,":[76],"we":[77,115],"explore":[78,189],"here":[79],"molecular":[83],"dynamics":[84],"(MD)":[85],"simulations":[86,108,140,170,184],"physics-based":[89],"method":[90],"capable":[91],"predicting":[93,180],"diverse":[98],"chemical":[99,196],"structures.":[100],"For":[101],"32":[105],"molecules,":[106,194],"using":[107,171],"100":[110],"ns":[111],"explicit":[113],"solvent,":[114],"find":[116],"success":[118],"rate":[119],"97%":[121],"(one":[122],"misclassified)":[124],"opposed":[126],"75%":[128],"72%":[133],"ChemAGG.":[135],"These":[136],"short":[137],"timescale":[138],"MD":[139,183],"representative":[142],"longer":[144],"microsecond":[145],"trajectories":[146],"yield":[148],"an":[149],"informative":[150],"spectrum":[151],"propensities":[154],"across":[155],"solutes,":[159],"capturing":[160],"dynamic":[162],"behaviour":[163,202],"weakly":[165],"compounds.":[167],"Implicit":[168],"solvent":[169],"generalized":[173],"Born":[174],"model":[175],"were":[176,185],"less":[177],"successful":[178],"propensity.":[182,249],"also":[186],"performed":[187],"structure-aggregation":[190],"relationships":[191],"selected":[193],"identifying":[195],"modifications":[197],"that":[198],"reversed":[199],"predicted":[201],"given":[205],"aggregator/non-aggregator":[206],"compound.":[207],"While":[208],"lower":[209],"throughput":[210],"than":[211],"cheminformatics-based":[213],"SCAM":[214],"filters,":[215],"MD-based":[216],"prediction":[217],"has":[220],"deployed":[224],"on":[225,236,242],"scale":[227],"focused":[229],"subsets":[230],"moderate":[232],"size,":[233],"and,":[234],"depending":[235],"target":[238],"application,":[239],"provide":[240],"guidance":[241],"removing":[243],"or":[244],"optimizing":[245],"compound's":[247]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":8},{"year":2024,"cited_by_count":6}],"updated_date":"2026-04-10T15:06:20.359241","created_date":"2025-10-10T00:00:00"}
