{"id":"https://openalex.org/W2000320681","doi":"https://doi.org/10.1021/ct5002818","title":"TRIFORCE: Tessellated Semianalytical Solvent Exposed Surface Areas and Derivatives","display_name":"TRIFORCE: Tessellated Semianalytical Solvent Exposed Surface Areas and Derivatives","publication_year":2014,"publication_date":"2014-07-23","ids":{"openalex":"https://openalex.org/W2000320681","doi":"https://doi.org/10.1021/ct5002818","mag":"2000320681","pmid":"https://pubmed.ncbi.nlm.nih.gov/25221446"},"language":"en","primary_location":{"id":"doi:10.1021/ct5002818","doi":"https://doi.org/10.1021/ct5002818","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ct5002818","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/ct5002818?ref=article_openPDF","source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-2","ki-jl-2","medline","norway-2"],"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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Theory and Computation","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/ct5002818?ref=article_openPDF","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5086151381","display_name":"Nils J. D. Drechsel","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I115475287","display_name":"Oklahoma State University","ror":"https://ror.org/01g9vbr38","country_code":"US","type":"education","lineage":["https://openalex.org/I115475287"]},{"id":"https://openalex.org/I170486558","display_name":"Universitat Pompeu Fabra","ror":"https://ror.org/04n0g0b29","country_code":"ES","type":"education","lineage":["https://openalex.org/I170486558"]},{"id":"https://openalex.org/I59553526","display_name":"Stony Brook University","ror":"https://ror.org/05qghxh33","country_code":"US","type":"education","lineage":["https://openalex.org/I59553526"]}],"countries":["ES","US"],"is_corresponding":true,"raw_author_name":"Nils J. D. Drechsel","raw_affiliation_strings":["Oklahoma State University , , , ,","Stony Brook University , , , ,","Universitat Pompeu Fabra , , C/Doctor Aiguader, 88 , , ,","Computational\rBiochemistry and Biophysics Laboratory,\rResearch Unit on Biomedical Informatics, Universitat Pompeu Fabra, C/Doctor Aiguader, 88, 08003 Barcelona, Catalunya, Spain","Department\rof Chemistry, Oklahoma State University, Stillwater, Oklahoma 74078, United States","Laufer\rCenter for Physical and Quantitative Biology, Stony Brook University, Stony\rBrook, New York 11794-5252, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Oklahoma State University , , , ,","institution_ids":["https://openalex.org/I115475287"]},{"raw_affiliation_string":"Stony Brook University , , , ,","institution_ids":["https://openalex.org/I59553526"]},{"raw_affiliation_string":"Universitat Pompeu Fabra , , C/Doctor Aiguader, 88 , , ,","institution_ids":["https://openalex.org/I170486558"]},{"raw_affiliation_string":"Computational\rBiochemistry and Biophysics Laboratory,\rResearch Unit on Biomedical Informatics, Universitat Pompeu Fabra, C/Doctor Aiguader, 88, 08003 Barcelona, Catalunya, Spain","institution_ids":["https://openalex.org/I170486558"]},{"raw_affiliation_string":"Department\rof Chemistry, Oklahoma State University, Stillwater, Oklahoma 74078, United States","institution_ids":["https://openalex.org/I115475287"]},{"raw_affiliation_string":"Laufer\rCenter for Physical and Quantitative Biology, Stony Brook University, Stony\rBrook, New York 11794-5252, United States","institution_ids":["https://openalex.org/I59553526"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082578171","display_name":"Christopher J. Fennell","orcid":"https://orcid.org/0000-0001-8963-4103","observed_orcids":["https://orcid.org/0000-0001-8963-4103"]},"institutions":[{"id":"https://openalex.org/I115475287","display_name":"Oklahoma State University","ror":"https://ror.org/01g9vbr38","country_code":"US","type":"education","lineage":["https://openalex.org/I115475287"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Christopher J. Fennell","raw_affiliation_strings":["Oklahoma State University , , , ,","Department of Chemistry , Oklahoma State University , Stillwater , Oklahoma 74078 , United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Oklahoma State University , , , ,","institution_ids":["https://openalex.org/I115475287"]},{"raw_affiliation_string":"Department of Chemistry , Oklahoma State University , Stillwater , Oklahoma 74078 , United States","institution_ids":["https://openalex.org/I115475287"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013305919","display_name":"Ken A. Dill","orcid":"https://orcid.org/0000-0002-2390-2002","observed_orcids":["https://orcid.org/0000-0002-2390-2002"]},"institutions":[{"id":"https://openalex.org/I59553526","display_name":"Stony Brook University","ror":"https://ror.org/05qghxh33","country_code":"US","type":"education","lineage":["https://openalex.org/I59553526"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ken A. Dill","raw_affiliation_strings":["Stony Brook University , , , ,","Laufer Center for Physical and Quantitative Biology and Departments of Physics and Chemistry, Stony Brook University , Stony Brook, New York 11794-5252, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Stony Brook University , , , ,","institution_ids":["https://openalex.org/I59553526"]},{"raw_affiliation_string":"Laufer Center for Physical and Quantitative Biology and Departments of Physics and Chemistry, Stony Brook University , Stony Brook, New York 11794-5252, United States","institution_ids":["https://openalex.org/I59553526"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5040299887","display_name":"Jordi Vill\u00e0\u00ad-Freixa","orcid":"https://orcid.org/0000-0002-6359-3929","observed_orcids":["https://orcid.org/0000-0002-6359-3929"]},"institutions":[{"id":"https://openalex.org/I115304662","display_name":"Universitat de Vic - Universitat Central de Catalunya","ror":"https://ror.org/006zjws59","country_code":"ES","type":"education","lineage":["https://openalex.org/I115304662"]},{"id":"https://openalex.org/I170486558","display_name":"Universitat Pompeu Fabra","ror":"https://ror.org/04n0g0b29","country_code":"ES","type":"education","lineage":["https://openalex.org/I170486558"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Jordi Villa\u0300-Freixa","raw_affiliation_strings":["Universitat Pompeu Fabra , , C/Doctor Aiguader, 88 , , ,","Universitat de Vic\u2500Universitat Central de Catalunya , , C/de la Laura, 13 , , ,","Computational\rBiochemistry and Biophysics Laboratory,\rResearch Unit on Biomedical Informatics, Universitat Pompeu Fabra, C/Doctor Aiguader, 88, 08003 Barcelona, Catalunya, Spain","Escola\rPolit\u00e8cnica Superior, Universitat de Vic\u2014Universitat Central de Catalunya, C/de la Laura, 13, 08500 Vic, Catalunya, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universitat Pompeu Fabra , , C/Doctor Aiguader, 88 , , ,","institution_ids":["https://openalex.org/I170486558"]},{"raw_affiliation_string":"Universitat de Vic\u2500Universitat Central de Catalunya , , C/de la Laura, 13 , , ,","institution_ids":["https://openalex.org/I115304662"]},{"raw_affiliation_string":"Computational\rBiochemistry and Biophysics Laboratory,\rResearch Unit on Biomedical Informatics, Universitat Pompeu Fabra, C/Doctor Aiguader, 88, 08003 Barcelona, Catalunya, Spain","institution_ids":["https://openalex.org/I170486558"]},{"raw_affiliation_string":"Escola\rPolit\u00e8cnica Superior, Universitat de Vic\u2014Universitat Central de Catalunya, C/de la Laura, 13, 08500 Vic, Catalunya, Spain","institution_ids":["https://openalex.org/I115304662"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5086151381"],"corresponding_institution_ids":["https://openalex.org/I115475287","https://openalex.org/I170486558","https://openalex.org/I59553526"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":{"value":4500,"currency":"USD","value_usd":4500},"fwci":0.3337,"has_fulltext":true,"cited_by_count":9,"citation_normalized_percentile":{"value":0.55859878,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":96},"biblio":{"volume":"10","issue":"9","first_page":"4121","last_page":"4132"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.7426999807357788,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.7426999807357788,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.14030000567436218,"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"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.0908999964594841,"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/solvent-accessible-surface-area","display_name":"solvent accessible surface area","score":0.9269999861717224},{"id":"https://openalex.org/keywords/tiling","display_name":"tiling","score":0.8759999871253967},{"id":"https://openalex.org/keywords/solvation-free-energy","display_name":"solvation free energy","score":0.7910000085830688},{"id":"https://openalex.org/keywords/lookup-tables","display_name":"look-up table","score":0.6690000295639038},{"id":"https://openalex.org/keywords/molecular-simulation-software","display_name":"molecular simulation software","score":0.5839999914169312}],"concepts":[{"id":"https://openalex.org/C2776799497","wikidata":"https://www.wikidata.org/wiki/Q484298","display_name":"Surface (topology)","level":2,"score":0.6681336164474487},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6477446556091309},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.5912939310073853},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.5836606621742249},{"id":"https://openalex.org/C48044578","wikidata":"https://www.wikidata.org/wiki/Q727490","display_name":"Scalability","level":2,"score":0.5685519576072693},{"id":"https://openalex.org/C126766683","wikidata":"https://www.wikidata.org/wiki/Q6896006","display_name":"Molecular graphics","level":3,"score":0.5088677406311035},{"id":"https://openalex.org/C45235069","wikidata":"https://www.wikidata.org/wiki/Q278425","display_name":"Table (database)","level":2,"score":0.507672905921936},{"id":"https://openalex.org/C11072593","wikidata":"https://www.wikidata.org/wiki/Q3622068","display_name":"Accessible surface area","level":2,"score":0.5010616779327393},{"id":"https://openalex.org/C64543145","wikidata":"https://www.wikidata.org/wiki/Q162942","display_name":"Intersection (aeronautics)","level":2,"score":0.49994921684265137},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.42188674211502075},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.4211709499359131},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.4162359833717346},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.30660104751586914},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2697702646255493},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.25184011459350586},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.24594658613204956},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.22061830759048462},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.20994797348976135},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.1691131293773651},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.16879084706306458},{"id":"https://openalex.org/C77660652","wikidata":"https://www.wikidata.org/wiki/Q150971","display_name":"Computer graphics","level":2,"score":0.16315719485282898},{"id":"https://openalex.org/C146978453","wikidata":"https://www.wikidata.org/wiki/Q3798668","display_name":"Aerospace engineering","level":1,"score":0.10334748029708862},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"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/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":9,"locations":[{"id":"doi:10.1021/ct5002818","doi":"https://doi.org/10.1021/ct5002818","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ct5002818","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/ct5002818?ref=article_openPDF","source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-2","ki-jl-2","medline","norway-2"],"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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Theory and Computation","raw_type":"journal-article"},{"id":"pmid:25221446","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25221446","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,"listed_in":[],"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 theory and computation","raw_type":"Journal Article"},{"id":"pmh:oai:dspace.uvic.cat:10854/3343","doi":null,"is_oa":false,"landing_page_url":"http://hdl.handle.net/10854/3343","pdf_url":null,"source":{"id":"https://openalex.org/S7407055356","display_name":"RIUVic","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:pubmedcentral.nih.gov:4159216","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4159216","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,"listed_in":[],"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Theory Comput","raw_type":"Text"},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.780.1852","doi":null,"is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.780.1852","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ftp://ftp.ncbi.nlm.nih.gov/pub/pmc/e8/9a/ct5002818.PMC4159216.pdf","raw_type":"text"},{"id":"pmh:oai:escholarship.org/ark:/13030/qt078382jc","doi":null,"is_oa":false,"landing_page_url":"https://escholarship.org/uc/item/078382jc","pdf_url":null,"source":{"id":"https://openalex.org/S4306400115","display_name":"eScholarship (California Digital Library)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2801248553","host_organization_name":"California Digital Library","host_organization_lineage":["https://openalex.org/I2801248553"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of chemical theory and computation, vol 10, iss 9","raw_type":"article"},{"id":"pmh:oai:escholarship.org:ark:/13030/qt078382jc","doi":null,"is_oa":false,"landing_page_url":"https://escholarship.org/uc/item/078382jc","pdf_url":null,"source":{"id":"https://openalex.org/S4306400115","display_name":"eScholarship (California Digital Library)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2801248553","host_organization_name":"California Digital Library","host_organization_lineage":["https://openalex.org/I2801248553"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Theory and Computation, vol 10, iss 9","raw_type":"article"},{"id":"pmh:oai:hispana.mcu.es:57640024","doi":null,"is_oa":false,"landing_page_url":"https://hispana.mcu.es/es/registros/registro.do?tipoRegistro=MTD&idBib=57640024","pdf_url":null,"source":{"id":"https://openalex.org/S4377196108","display_name":"Hispana","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:recercat.cat:10854/3343","doi":null,"is_oa":false,"landing_page_url":"http://hdl.handle.net/10854/3343","pdf_url":null,"source":{"id":"https://openalex.org/S4306402147","display_name":"RECERCAT (Consorci de Serveis Universitaris de Catalunya)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4210090028","host_organization_name":"Consorci de Serveis Universitaris de Catalunya","host_organization_lineage":["https://openalex.org/I4210090028"],"host_organization_lineage_names":[],"type":"repository"},"license":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.1021/ct5002818","doi":"https://doi.org/10.1021/ct5002818","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ct5002818","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/ct5002818?ref=article_openPDF","source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-2","ki-jl-2","medline","norway-2"],"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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Theory and Computation","raw_type":"journal-article"},"sustainable_development_goals":[],"sustainable_development_goals_aurora":[{"score":0.4399999976158142,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"study_designs":[],"awards":[{"id":"https://openalex.org/G1745979668","display_name":null,"funder_award_id":"BE-DGR 2009","funder_id":"https://openalex.org/F4320334830","funder_display_name":"Ag\u00e8ncia de Gesti\u00f3 d'Ajuts Universitaris i de Recerca"},{"id":"https://openalex.org/G5594605503","display_name":null,"funder_award_id":"CTQ2008-00755","funder_id":"https://openalex.org/F4320321837","funder_display_name":"Ministerio de Econom\u00eda y Competitividad"},{"id":"https://openalex.org/G6882375819","display_name":null,"funder_award_id":"GM63592","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"}],"funders":[{"id":"https://openalex.org/F4320309482","display_name":"Oklahoma State University","ror":"https://ror.org/045ntgf29"},{"id":"https://openalex.org/F4320321837","display_name":"Ministerio de Econom\u00eda y Competitividad","ror":"https://ror.org/034900433"},{"id":"https://openalex.org/F4320330165","display_name":"Serbian Academy of Sciences and Arts","ror":"https://ror.org/05m1y4204"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320334830","display_name":"Ag\u00e8ncia de Gesti\u00f3 d'Ajuts Universitaris i de Recerca","ror":"https://ror.org/01n4pqe45"},{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2000320681.pdf","grobid_xml":"https://content.openalex.org/works/W2000320681.grobid-xml"},"referenced_works_count":32,"referenced_works":["https://openalex.org/W59526888","https://openalex.org/W1969010881","https://openalex.org/W1970420158","https://openalex.org/W1975945758","https://openalex.org/W1976558622","https://openalex.org/W1977949865","https://openalex.org/W1980427739","https://openalex.org/W1980933072","https://openalex.org/W1988821199","https://openalex.org/W1989906898","https://openalex.org/W2004360551","https://openalex.org/W2009736039","https://openalex.org/W2018392691","https://openalex.org/W2019256909","https://openalex.org/W2027978582","https://openalex.org/W2036011280","https://openalex.org/W2056188446","https://openalex.org/W2063831812","https://openalex.org/W2067337097","https://openalex.org/W2072073580","https://openalex.org/W2076300449","https://openalex.org/W2094292598","https://openalex.org/W2099057076","https://openalex.org/W2105103540","https://openalex.org/W2106315897","https://openalex.org/W2123603506","https://openalex.org/W2132456736","https://openalex.org/W2134731229","https://openalex.org/W2142210548","https://openalex.org/W2159796067","https://openalex.org/W2162770915","https://openalex.org/W2172200231"],"related_works":["https://openalex.org/W2067207114","https://openalex.org/W1974433778","https://openalex.org/W2119839118","https://openalex.org/W1991995101","https://openalex.org/W1966793603","https://openalex.org/W2089700360","https://openalex.org/W2127533558","https://openalex.org/W2068449210","https://openalex.org/W2997905884","https://openalex.org/W2000320681"],"abstract_inverted_index":{"We":[0],"present":[1],"a":[2,47,94,102,108,146,160],"new":[3,36],"approach":[4],"to":[5,17,56,111,154],"the":[6,50,59,65,75,87,122],"calculation":[7],"of":[8,12,24,49,67,74,139],"solvent-accessible":[9],"surface":[10,18,76,88],"areas":[11,43],"molecules":[13],"with":[14,86],"potential":[15],"application":[16,126],"area":[19,89],"based":[20],"methods":[21],"for":[22,64,141],"determination":[23,66],"solvation":[25],"free":[26,138],"energies.":[27],"As":[28],"in":[29,121,127],"traditional":[30],"analytical":[31],"and":[32,44,53,61,71,79,97,115,159],"statistical":[33],"approaches,":[34],"this":[35],"algorithm,":[37],"called":[38],"TRIFORCE,":[39],"reports":[40],"both":[41,145],"component":[42],"derivatives":[45,120],"as":[46,131,144],"function":[48],"atomic":[51],"coordinates":[52],"radii.":[54],"Unique":[55],"TRIFORCE":[57,118,135],"are":[58],"rapid":[60],"scalable":[62],"approaches":[63],"sphere":[68],"intersection":[69],"points":[70],"numerical":[72,113],"estimation":[73],"areas,":[77],"derivatives,":[78],"other":[80],"properties":[81],"that":[82,100],"can":[83,150],"be":[84,151],"associated":[85],"facets.":[90],"The":[91],"algorithm":[92],"performs":[93],"special":[95],"tessellation":[96],"semianalytical":[98],"integration":[99],"uses":[101],"precomputed":[103],"look-up":[104],"table.":[105],"This":[106],"provides":[107],"simple":[109],"way":[110],"balance":[112],"accuracy":[114],"memory":[116],"usage.":[117],"calculates":[119],"same":[123],"manner,":[124],"enabling":[125],"force-dependent":[128],"activities":[129],"such":[130],"molecular":[132,156],"geometry":[133],"minimization.":[134],"is":[136],"available":[137],"charge":[140],"academic":[142],"purposes":[143],"C++":[147],"library,":[148],"which":[149],"directly":[152],"interfaced":[153],"existing":[155],"simulation":[157],"packages,":[158],"web-accessible":[161],"application.":[162]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1}],"updated_date":"2026-09-22T17:25:34.749102","created_date":"2025-10-10T00:00:00"}
