{"id":"https://openalex.org/W7161628899","doi":"https://doi.org/10.1021/acs.jcim.6c00123","title":"Fast Fourier Transform Enables Automated Parametrization of Complex Dihedral Potentials in All-Atom and Coarse-Grained Force Fields","display_name":"Fast Fourier Transform Enables Automated Parametrization of Complex Dihedral Potentials in All-Atom and Coarse-Grained Force Fields","publication_year":2026,"publication_date":"2026-05-19","ids":{"openalex":"https://openalex.org/W7161628899","doi":"https://doi.org/10.1021/acs.jcim.6c00123","pmid":"https://pubmed.ncbi.nlm.nih.gov/42154442"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.6c00123","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6c00123","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.6c00123?ref=article_openPDF","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://pubs.acs.org/doi/pdf/10.1021/acs.jcim.6c00123?ref=article_openPDF","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Humberto T. Flores-Trujillo","orcid":"https://orcid.org/0009-0004-7051-4194"},"institutions":[{"id":"https://openalex.org/I4210138594","display_name":"Rede de Qu\u00edmica e Tecnologia","ror":"https://ror.org/04j14t006","country_code":"PT","type":"nonprofit","lineage":["https://openalex.org/I4210138594"]},{"id":"https://openalex.org/I4210149401","display_name":"Instituto de Qu\u00edmica y Fisicoqu\u00edmica Biol\u00f3gicas","ror":"https://ror.org/0469ejq24","country_code":"AR","type":"facility","lineage":["https://openalex.org/I151201029","https://openalex.org/I4210123736","https://openalex.org/I4210149401","https://openalex.org/I4387155568"]},{"id":"https://openalex.org/I8961855","display_name":"Universidad Nacional Aut\u00f3noma de M\u00e9xico","ror":"https://ror.org/01tmp8f25","country_code":"MX","type":"education","lineage":["https://openalex.org/I8961855"]}],"countries":["AR","MX","PT"],"is_corresponding":false,"raw_author_name":"Humberto T. Flores-Trujillo","raw_affiliation_strings":["Departamento de Fisicoqu\u00edmica, Facultad de Qu\u00edmica","Universidad Nacional Aut\u00f3noma de M\u00e9xico"],"raw_orcid":"https://orcid.org/0009-0004-7051-4194","affiliations":[{"raw_affiliation_string":"Departamento de Fisicoqu\u00edmica, Facultad de Qu\u00edmica","institution_ids":["https://openalex.org/I4210149401","https://openalex.org/I4210138594"]},{"raw_affiliation_string":"Universidad Nacional Aut\u00f3noma de M\u00e9xico","institution_ids":["https://openalex.org/I8961855"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Guillermo L. Rodr\u00edguez-Segura","orcid":"https://orcid.org/0009-0002-1484-3757"},"institutions":[{"id":"https://openalex.org/I4210138594","display_name":"Rede de Qu\u00edmica e Tecnologia","ror":"https://ror.org/04j14t006","country_code":"PT","type":"nonprofit","lineage":["https://openalex.org/I4210138594"]},{"id":"https://openalex.org/I4210149401","display_name":"Instituto de Qu\u00edmica y Fisicoqu\u00edmica Biol\u00f3gicas","ror":"https://ror.org/0469ejq24","country_code":"AR","type":"facility","lineage":["https://openalex.org/I151201029","https://openalex.org/I4210123736","https://openalex.org/I4210149401","https://openalex.org/I4387155568"]},{"id":"https://openalex.org/I8961855","display_name":"Universidad Nacional Aut\u00f3noma de M\u00e9xico","ror":"https://ror.org/01tmp8f25","country_code":"MX","type":"education","lineage":["https://openalex.org/I8961855"]}],"countries":["AR","MX","PT"],"is_corresponding":false,"raw_author_name":"Guillermo L. Rodr\u00edguez-Segura","raw_affiliation_strings":["Departamento de Fisicoqu\u00edmica, Facultad de Qu\u00edmica","Universidad Nacional Aut\u00f3noma de M\u00e9xico"],"raw_orcid":"https://orcid.org/0009-0002-1484-3757","affiliations":[{"raw_affiliation_string":"Departamento de Fisicoqu\u00edmica, Facultad de Qu\u00edmica","institution_ids":["https://openalex.org/I4210149401","https://openalex.org/I4210138594"]},{"raw_affiliation_string":"Universidad Nacional Aut\u00f3noma de M\u00e9xico","institution_ids":["https://openalex.org/I8961855"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Carlos Amador-Bedolla","orcid":"https://orcid.org/0000-0001-9590-2645"},"institutions":[{"id":"https://openalex.org/I4210138594","display_name":"Rede de Qu\u00edmica e Tecnologia","ror":"https://ror.org/04j14t006","country_code":"PT","type":"nonprofit","lineage":["https://openalex.org/I4210138594"]},{"id":"https://openalex.org/I8961855","display_name":"Universidad Nacional Aut\u00f3noma de M\u00e9xico","ror":"https://ror.org/01tmp8f25","country_code":"MX","type":"education","lineage":["https://openalex.org/I8961855"]}],"countries":["MX","PT"],"is_corresponding":false,"raw_author_name":"Carlos Amador-Bedolla","raw_affiliation_strings":["Departamento de F\u00edsica y Qu\u00edmica Te\u00f3rica, Facultad de Qu\u00edmica","Universidad Nacional Aut\u00f3noma de M\u00e9xico"],"raw_orcid":"https://orcid.org/0000-0001-9590-2645","affiliations":[{"raw_affiliation_string":"Departamento de F\u00edsica y Qu\u00edmica Te\u00f3rica, Facultad de Qu\u00edmica","institution_ids":["https://openalex.org/I4210138594"]},{"raw_affiliation_string":"Universidad Nacional Aut\u00f3noma de M\u00e9xico","institution_ids":["https://openalex.org/I8961855"]}]},{"author_position":"last","author":{"id":null,"display_name":"Laura Dominguez","orcid":"https://orcid.org/0000-0003-3666-2789"},"institutions":[{"id":"https://openalex.org/I4210138594","display_name":"Rede de Qu\u00edmica e Tecnologia","ror":"https://ror.org/04j14t006","country_code":"PT","type":"nonprofit","lineage":["https://openalex.org/I4210138594"]},{"id":"https://openalex.org/I4210149401","display_name":"Instituto de Qu\u00edmica y Fisicoqu\u00edmica Biol\u00f3gicas","ror":"https://ror.org/0469ejq24","country_code":"AR","type":"facility","lineage":["https://openalex.org/I151201029","https://openalex.org/I4210123736","https://openalex.org/I4210149401","https://openalex.org/I4387155568"]},{"id":"https://openalex.org/I8961855","display_name":"Universidad Nacional Aut\u00f3noma de M\u00e9xico","ror":"https://ror.org/01tmp8f25","country_code":"MX","type":"education","lineage":["https://openalex.org/I8961855"]}],"countries":["AR","MX","PT"],"is_corresponding":true,"raw_author_name":"Laura Dominguez","raw_affiliation_strings":["Departamento de Fisicoqu\u00edmica, Facultad de Qu\u00edmica","Universidad Nacional Aut\u00f3noma de M\u00e9xico"],"raw_orcid":"https://orcid.org/0000-0003-3666-2789","affiliations":[{"raw_affiliation_string":"Departamento de Fisicoqu\u00edmica, Facultad de Qu\u00edmica","institution_ids":["https://openalex.org/I4210149401","https://openalex.org/I4210138594"]},{"raw_affiliation_string":"Universidad Nacional Aut\u00f3noma de M\u00e9xico","institution_ids":["https://openalex.org/I8961855"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I4210138594","https://openalex.org/I4210149401","https://openalex.org/I8961855"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.7021534,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"66","issue":"11","first_page":"6453","last_page":"6467"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.6305999755859375,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.6305999755859375,"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/T10923","display_name":"Force Microscopy Techniques and Applications","score":0.09459999948740005,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.048900000751018524,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical 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/parametrization","display_name":"Parametrization (atmospheric modeling)","score":0.8169000148773193},{"id":"https://openalex.org/keywords/dihedral-angle","display_name":"Dihedral angle","score":0.8062999844551086},{"id":"https://openalex.org/keywords/fourier-transform","display_name":"Fourier transform","score":0.6471999883651733},{"id":"https://openalex.org/keywords/fast-fourier-transform","display_name":"Fast Fourier transform","score":0.6032000184059143},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.4551999866962433},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.3939000070095062},{"id":"https://openalex.org/keywords/iterative-method","display_name":"Iterative method","score":0.385699987411499},{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.3831999897956848}],"concepts":[{"id":"https://openalex.org/C202887219","wikidata":"https://www.wikidata.org/wiki/Q3895221","display_name":"Parametrization (atmospheric modeling)","level":3,"score":0.8169000148773193},{"id":"https://openalex.org/C89025888","wikidata":"https://www.wikidata.org/wiki/Q911907","display_name":"Dihedral angle","level":4,"score":0.8062999844551086},{"id":"https://openalex.org/C102519508","wikidata":"https://www.wikidata.org/wiki/Q6520159","display_name":"Fourier transform","level":2,"score":0.6471999883651733},{"id":"https://openalex.org/C75172450","wikidata":"https://www.wikidata.org/wiki/Q623950","display_name":"Fast Fourier transform","level":2,"score":0.6032000184059143},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4551999866962433},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.41370001435279846},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.40139999985694885},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.39419999718666077},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.3939000070095062},{"id":"https://openalex.org/C159694833","wikidata":"https://www.wikidata.org/wiki/Q2321565","display_name":"Iterative method","level":2,"score":0.385699987411499},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.3831999897956848},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3790000081062317},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.36739999055862427},{"id":"https://openalex.org/C77461463","wikidata":"https://www.wikidata.org/wiki/Q7827201","display_name":"Torsion (gastropod)","level":2,"score":0.3668000102043152},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.35530000925064087},{"id":"https://openalex.org/C57733114","wikidata":"https://www.wikidata.org/wiki/Q1006032","display_name":"Discrete Fourier transform (general)","level":5,"score":0.3230000138282776},{"id":"https://openalex.org/C63479239","wikidata":"https://www.wikidata.org/wiki/Q7353546","display_name":"Robustness (evolution)","level":3,"score":0.30469998717308044},{"id":"https://openalex.org/C14961307","wikidata":"https://www.wikidata.org/wiki/Q5377176","display_name":"Energy minimization","level":2,"score":0.2964000105857849},{"id":"https://openalex.org/C207864730","wikidata":"https://www.wikidata.org/wiki/Q179467","display_name":"Fourier series","level":2,"score":0.29280000925064087},{"id":"https://openalex.org/C74650414","wikidata":"https://www.wikidata.org/wiki/Q11397","display_name":"Classical mechanics","level":1,"score":0.2840000092983246},{"id":"https://openalex.org/C35304006","wikidata":"https://www.wikidata.org/wiki/Q5962","display_name":"Boltzmann constant","level":2,"score":0.2768999934196472},{"id":"https://openalex.org/C165064840","wikidata":"https://www.wikidata.org/wiki/Q1321061","display_name":"Matching (statistics)","level":2,"score":0.2768000066280365},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2759000062942505},{"id":"https://openalex.org/C30475298","wikidata":"https://www.wikidata.org/wiki/Q909554","display_name":"Computational physics","level":1,"score":0.27399998903274536},{"id":"https://openalex.org/C38976095","wikidata":"https://www.wikidata.org/wiki/Q752641","display_name":"Asymmetry","level":2,"score":0.26179999113082886},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.2581999897956848}],"mesh":[{"descriptor_ui":"D001331","descriptor_name":"Automation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001331","descriptor_name":"Automation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D005583","descriptor_name":"Fourier Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D005583","descriptor_name":"Fourier Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"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}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.6c00123","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6c00123","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.6c00123?ref=article_openPDF","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:42154442","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/42154442","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:pubmedcentral.nih.gov:13250899","is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC13250899/","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.6c00123","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6c00123","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.6c00123?ref=article_openPDF","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":[{"score":0.6117272973060608,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"awards":[{"id":"https://openalex.org/G3827873923","display_name":null,"funder_award_id":"IN208025","funder_id":"https://openalex.org/F4320335100","funder_display_name":"Direcci\u00f3n General de Asuntos del Personal Acad\u00e9mico, Universidad Nacional Aut\u00f3noma de M\u00e9xico"}],"funders":[{"id":"https://openalex.org/F4320335100","display_name":"Direcci\u00f3n General de Asuntos del Personal Acad\u00e9mico, Universidad Nacional Aut\u00f3noma de M\u00e9xico","ror":"https://ror.org/01tmp8f25"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7161628899.pdf","grobid_xml":"https://content.openalex.org/works/W7161628899.grobid-xml"},"referenced_works_count":49,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1975997599","https://openalex.org/W1978215757","https://openalex.org/W1989793475","https://openalex.org/W1995816895","https://openalex.org/W1995828610","https://openalex.org/W2026737855","https://openalex.org/W2029753005","https://openalex.org/W2030787892","https://openalex.org/W2035515922","https://openalex.org/W2037788435","https://openalex.org/W2045596349","https://openalex.org/W2047796232","https://openalex.org/W2051381895","https://openalex.org/W2067687494","https://openalex.org/W2070753604","https://openalex.org/W2147993766","https://openalex.org/W2151999466","https://openalex.org/W2170711116","https://openalex.org/W2333237787","https://openalex.org/W2344252179","https://openalex.org/W2420659973","https://openalex.org/W2471657669","https://openalex.org/W2510475640","https://openalex.org/W2601198875","https://openalex.org/W2606142660","https://openalex.org/W2623417560","https://openalex.org/W2788873578","https://openalex.org/W2790176708","https://openalex.org/W2800948113","https://openalex.org/W2911869066","https://openalex.org/W2914938805","https://openalex.org/W3034390843","https://openalex.org/W3047886418","https://openalex.org/W3082649560","https://openalex.org/W3111570204","https://openalex.org/W3136779761","https://openalex.org/W3169785507","https://openalex.org/W3182915053","https://openalex.org/W4206628346","https://openalex.org/W4308653706","https://openalex.org/W4313910184","https://openalex.org/W4391464120","https://openalex.org/W4400061150","https://openalex.org/W4405923356","https://openalex.org/W4408788310","https://openalex.org/W4412789747","https://openalex.org/W4414908456","https://openalex.org/W4414982114"],"related_works":[],"abstract_inverted_index":{"High":[0],"Resolution":[1],"Image":[2],"Download":[3],"MS":[4],"PowerPoint":[5],"Slide":[6],"Torsional":[7],"parametrization":[8,71,115,213],"remains":[9],"one":[10],"of":[11,18,101,152,201],"the":[12,82,175,185,190],"most":[13],"persistent":[14],"challenges":[15],"and":[16,27,51,65,76,93,106,129,189,217],"weaknesses":[17],"modern":[19],"force":[20,224],"fields,":[21],"particularly":[22],"for":[23,69,220],"dihedrals":[24],"whose":[25],"asymmetry":[26],"multimodality":[28],"evade":[29],"traditional":[30],"Fourier":[31,84],"or":[32],"Ryckaert\u2013Bellemans":[33],"treatments":[34],"[":[35],"Shirts,":[36],"M.":[37,54],"R.;":[38],"Mobley,":[39],"D.":[40],"L.":[41],"In":[42,174],"Biomolecular":[43],"Simulations,":[44],"Springer,":[45],"2013;":[46],"Vol.":[47],"9,":[48],"pp":[49],"71\u2013120":[50],"Bowman,":[52],"J.":[53],"Chem.":[55],"Rev.":[56],"2017,":[57],"117,":[58],"10034\u201310072].":[59],"Here,":[60],"we":[61],"introduce":[62],"a":[63,91,149,210,215],"general":[64,218],"fully":[66],"automated":[67],"methodology":[68,158],"dihedral":[70],"in":[72,126,133],"both":[73],"all-atom":[74],"(AA)":[75],"coarse-grained":[77],"(CG)":[78],"models":[79,128],"based":[80],"on":[81,182],"Fast":[83],"Transform":[85],"(FFT).":[86],"This":[87],"Fourier-analysis":[88],"framework":[89],"provides":[90],"systematic":[92],"unbiased":[94],"route":[95],"to":[96,113,159],"reconstruct":[97],"torsional":[98,140,195,212],"energy":[99,124,146],"profiles":[100],"arbitrary":[102],"complexity,":[103],"including":[104],"nonsymmetric":[105],"multimodal":[107],"shapes":[108],"that":[109,142,197,209],"have":[110],"remained":[111],"inaccessible":[112],"existing":[114],"tools.":[116],"When":[117],"combined":[118],"with":[119,170],"iterative":[120],"refinement":[121],"via":[122],"QM\u2013MM":[123],"matching":[125],"AA":[127,164],"Iterative":[130],"Boltzmann":[131],"Inversion":[132],"CG":[134,176],"models,":[135],"our":[136,178],"FFT":[137],"approach":[138],"yields":[139],"potentials":[141,196],"quantitatively":[143],"reproduce":[144],"reference":[145,172],"landscapes":[147],"across":[148],"wide":[150],"variety":[151],"chemical":[153],"environments.":[154],"We":[155],"apply":[156],"this":[157,206],"different":[160],"molecules":[161],"within":[162],"an":[163],"framework,":[165],"obtaining":[166],"consistently":[167],"improved":[168],"agreement":[169],"QM":[171],"profiles.":[173],"regime,":[177],"method":[179],"is":[180,214],"demonstrated":[181],"two":[183],"systems,":[184],"MS-Z":[186],"molecular":[187],"switch":[188],"A\u03b242":[191],"peptide,":[192],"yielding":[193],"transferable":[194],"enable":[198],"accurate":[199],"modeling":[200],"their":[202],"conformational":[203],"behavior.":[204],"Overall,":[205],"work":[207],"demonstrates":[208],"FFT-based":[211],"robust":[216],"strategy":[219],"developing":[221],"next":[222],"generation":[223],"fields.":[225]},"counts_by_year":[],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2026-05-19T00:00:00"}
