{"id":"https://openalex.org/W2013864404","doi":"https://doi.org/10.1063/1.2743423","title":"Numerical integration techniques for curved-element discretizations of molecule-solvent interfaces","display_name":"Numerical integration techniques for curved-element discretizations of molecule-solvent interfaces","publication_year":2007,"publication_date":"2007-07-02","ids":{"openalex":"https://openalex.org/W2013864404","doi":"https://doi.org/10.1063/1.2743423","mag":"2013864404","pmid":"https://pubmed.ncbi.nlm.nih.gov/17627358","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/3495009"},"language":"en","primary_location":{"id":"doi:10.1063/1.2743423","doi":"https://doi.org/10.1063/1.2743423","is_oa":true,"landing_page_url":"https://doi.org/10.1063/1.2743423","pdf_url":"https://aip.scitation.org/doi/pdf/10.1063/1.2743423","source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://aip.scitation.org/doi/pdf/10.1063/1.2743423","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5021584861","display_name":"Jaydeep P. Bardhan","orcid":"https://orcid.org/0000-0002-6051-8499","observed_orcids":["https://orcid.org/0000-0002-6051-8499"]},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]},{"id":"https://openalex.org/I63966007","display_name":"Massachusetts Institute of Technology","ror":"https://ror.org/042nb2s44","country_code":"US","type":"education","lineage":["https://openalex.org/I63966007"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jaydeep P. Bardhan","raw_affiliation_strings":["Department of Electrical Engineering and Computer Science , Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 and , Argonne National Laboratory, Argonne, Illinois 60439","Mathematics and Computer Science Division , Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 and , Argonne National Laboratory, Argonne, Illinois 60439","Department of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 and Mathematics and Computer Science Division, Argonne National Laboratory, Argonne, Illinois 60439"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Electrical Engineering and Computer Science , Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 and , Argonne National Laboratory, Argonne, Illinois 60439","institution_ids":["https://openalex.org/I1282105669","https://openalex.org/I63966007"]},{"raw_affiliation_string":"Mathematics and Computer Science Division , Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 and , Argonne National Laboratory, Argonne, Illinois 60439","institution_ids":["https://openalex.org/I1282105669","https://openalex.org/I63966007"]},{"raw_affiliation_string":"Department of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 and Mathematics and Computer Science Division, Argonne National Laboratory, Argonne, Illinois 60439","institution_ids":["https://openalex.org/I1282105669","https://openalex.org/I63966007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081682934","display_name":"Michael D. Altman","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I63966007","display_name":"Massachusetts Institute of Technology","ror":"https://ror.org/042nb2s44","country_code":"US","type":"education","lineage":["https://openalex.org/I63966007"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Michael D. Altman","raw_affiliation_strings":["Department of Chemistry , , Cambridge, Massachusetts 02139","Massachusetts Institute of Technology , , Cambridge, Massachusetts 02139","Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry , , Cambridge, Massachusetts 02139","institution_ids":[]},{"raw_affiliation_string":"Massachusetts Institute of Technology , , Cambridge, Massachusetts 02139","institution_ids":["https://openalex.org/I63966007"]},{"raw_affiliation_string":"Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139","institution_ids":["https://openalex.org/I63966007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5002947307","display_name":"David J. Willis","orcid":"https://orcid.org/0009-0009-4807-9751","observed_orcids":["https://orcid.org/0009-0009-4807-9751","https://orcid.org/0000-0003-1511-5508","https://orcid.org/0000-0003-0755-9248"]},"institutions":[{"id":"https://openalex.org/I63966007","display_name":"Massachusetts Institute of Technology","ror":"https://ror.org/042nb2s44","country_code":"US","type":"education","lineage":["https://openalex.org/I63966007"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"David J. Willis","raw_affiliation_strings":["Department of Aeronautics and Astronautics , , Cambridge, Massachusetts 02139","Massachusetts Institute of Technology , , Cambridge, Massachusetts 02139","Department of Aeronautics and Astronautics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Aeronautics and Astronautics , , Cambridge, Massachusetts 02139","institution_ids":[]},{"raw_affiliation_string":"Massachusetts Institute of Technology , , Cambridge, Massachusetts 02139","institution_ids":["https://openalex.org/I63966007"]},{"raw_affiliation_string":"Department of Aeronautics and Astronautics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139","institution_ids":["https://openalex.org/I63966007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055511953","display_name":"Shaun M. Lippow","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I63966007","display_name":"Massachusetts Institute of Technology","ror":"https://ror.org/042nb2s44","country_code":"US","type":"education","lineage":["https://openalex.org/I63966007"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Shaun M. Lippow","raw_affiliation_strings":["Department of Chemical Engineering , , Cambridge, Massachusetts 02139","Massachusetts Institute of Technology , , Cambridge, Massachusetts 02139","Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering , , Cambridge, Massachusetts 02139","institution_ids":[]},{"raw_affiliation_string":"Massachusetts Institute of Technology , , Cambridge, Massachusetts 02139","institution_ids":["https://openalex.org/I63966007"]},{"raw_affiliation_string":"Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139","institution_ids":["https://openalex.org/I63966007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028186526","display_name":"Bruce Tidor","orcid":"https://orcid.org/0000-0002-3320-3969","observed_orcids":["https://orcid.org/0000-0002-3320-3969"]},"institutions":[{"id":"https://openalex.org/I63966007","display_name":"Massachusetts Institute of Technology","ror":"https://ror.org/042nb2s44","country_code":"US","type":"education","lineage":["https://openalex.org/I63966007"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Bruce Tidor","raw_affiliation_strings":["Department of Electrical Engineering and Computer Science and Department of Biological Engineering, , Cambridge, Massachusetts 02139","Massachusetts Institute of Technology and Department of Biological Engineering, , Cambridge, Massachusetts 02139","Department of Electrical Engineering and Computer Science and Department of Biological Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Electrical Engineering and Computer Science and Department of Biological Engineering, , Cambridge, Massachusetts 02139","institution_ids":[]},{"raw_affiliation_string":"Massachusetts Institute of Technology and Department of Biological Engineering, , Cambridge, Massachusetts 02139","institution_ids":["https://openalex.org/I63966007"]},{"raw_affiliation_string":"Department of Electrical Engineering and Computer Science and Department of Biological Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139","institution_ids":["https://openalex.org/I63966007"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5071621222","display_name":"Jacob White","orcid":"https://orcid.org/0000-0002-3557-3568","observed_orcids":["https://orcid.org/0000-0002-3557-3568"]},"institutions":[{"id":"https://openalex.org/I63966007","display_name":"Massachusetts Institute of Technology","ror":"https://ror.org/042nb2s44","country_code":"US","type":"education","lineage":["https://openalex.org/I63966007"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jacob K. White","raw_affiliation_strings":["Department of Electrical Engineering and Computer Science , , Cambridge, Massachusetts 02139","Massachusetts Institute of Technology , , Cambridge, Massachusetts 02139","Department of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Electrical Engineering and Computer Science , , Cambridge, Massachusetts 02139","institution_ids":[]},{"raw_affiliation_string":"Massachusetts Institute of Technology , , Cambridge, Massachusetts 02139","institution_ids":["https://openalex.org/I63966007"]},{"raw_affiliation_string":"Department of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139","institution_ids":["https://openalex.org/I63966007"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":null,"fwci":1.2009,"has_fulltext":true,"cited_by_count":37,"citation_normalized_percentile":{"value":0.75249829,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"127","issue":"1","first_page":"014701","last_page":"014701"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.3456999957561493,"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":0.3456999957561493,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.25119999051094055,"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/T10739","display_name":"Electromagnetic Scattering and Analysis","score":0.15929999947547913,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/singular-integrals","display_name":"singular integrals","score":0.800000011920929},{"id":"https://openalex.org/keywords/van-der-waals-surface","display_name":"van der Waals surface","score":0.8119999766349792},{"id":"https://openalex.org/keywords/solvent-accessible-surface","display_name":"solvent accessible surface","score":0.9229999780654907},{"id":"https://openalex.org/keywords/solvent-excluded-surface","display_name":"solvent-excluded surface","score":0.9959999918937683},{"id":"https://openalex.org/keywords/solute-solvent-interface","display_name":"solute-solvent interface","score":0.9269999861717224},{"id":"https://openalex.org/keywords/continuum-electrostatics","display_name":"continuum electrostatics","score":0.8619999885559082}],"concepts":[{"id":"https://openalex.org/C73000952","wikidata":"https://www.wikidata.org/wiki/Q17007827","display_name":"Discretization","level":2,"score":0.8072465658187866},{"id":"https://openalex.org/C63632240","wikidata":"https://www.wikidata.org/wiki/Q1935004","display_name":"Boundary element method","level":3,"score":0.6384972333908081},{"id":"https://openalex.org/C2776799497","wikidata":"https://www.wikidata.org/wiki/Q484298","display_name":"Surface (topology)","level":2,"score":0.5990772247314453},{"id":"https://openalex.org/C164660894","wikidata":"https://www.wikidata.org/wiki/Q2037833","display_name":"Piecewise","level":2,"score":0.5280771255493164},{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.51088947057724},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.4465550482273102},{"id":"https://openalex.org/C5917680","wikidata":"https://www.wikidata.org/wiki/Q2621825","display_name":"Basis function","level":2,"score":0.431123822927475},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.43089812994003296},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.35121434926986694},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.34069082140922546},{"id":"https://openalex.org/C135628077","wikidata":"https://www.wikidata.org/wiki/Q220184","display_name":"Finite element method","level":2,"score":0.33652010560035706},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.32507890462875366},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2424944043159485},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.09815973043441772},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.09330341219902039},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000409","descriptor_name":"Alanine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001426","descriptor_name":"Bacterial Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001703","descriptor_name":"Biophysics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008962","descriptor_name":"Models, Theoretical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012260","descriptor_name":"Ribonucleases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","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":"D015233","descriptor_name":"Models, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016012","descriptor_name":"Poisson Distribution","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":6,"locations":[{"id":"doi:10.1063/1.2743423","doi":"https://doi.org/10.1063/1.2743423","is_oa":true,"landing_page_url":"https://doi.org/10.1063/1.2743423","pdf_url":"https://aip.scitation.org/doi/pdf/10.1063/1.2743423","source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},{"id":"pmid:17627358","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/17627358","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":"The Journal of chemical physics","raw_type":"Journal Article"},{"id":"pmh:oai:europepmc.org:2493122","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3495009","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"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":"Text"},{"id":"pmh:oai:pubmedcentral.nih.gov:3495009","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3495009","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":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"J Chem Phys","raw_type":"Text"},{"id":"pmh:oai:dspace.mit.edu:1721.1/70039","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/1721.1/70039","pdf_url":null,"source":{"id":"https://openalex.org/S4306400425","display_name":"DSpace@MIT (Massachusetts Institute of Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I63966007","host_organization_name":"Massachusetts Institute of Technology","host_organization_lineage":["https://openalex.org/I63966007"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"American Institute of Physics","raw_type":"Article"},{"id":"mag:2266591868","doi":null,"is_oa":false,"landing_page_url":"http://dspace.mit.edu/openaccess-disseminate/1721.1/70039","pdf_url":null,"source":null,"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":{"id":"doi:10.1063/1.2743423","doi":"https://doi.org/10.1063/1.2743423","is_oa":true,"landing_page_url":"https://doi.org/10.1063/1.2743423","pdf_url":"https://aip.scitation.org/doi/pdf/10.1063/1.2743423","source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G22285424","display_name":"Packing and Electrostatic Effects on Folding and Binding","funder_award_id":"R56GM065418","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G4313069849","display_name":"Packing and Electrostatic Effects on Folding and Binding","funder_award_id":"R01GM065418","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G5592985994","display_name":"Engineered Antibody EGFR Antagonist Cancer Therapeutics","funder_award_id":"R01CA096504","funder_id":"https://openalex.org/F4320337351","funder_display_name":"National Cancer Institute"},{"id":"https://openalex.org/G850337519","display_name":null,"funder_award_id":"GM065418","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G9000041267","display_name":null,"funder_award_id":"GM065418","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320334593","display_name":"Natural Sciences and Engineering Research Council of Canada","ror":"https://ror.org/01h531d29"},{"id":"https://openalex.org/F4320337351","display_name":"National Cancer Institute","ror":"https://ror.org/040gcmg81"},{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2013864404.pdf","grobid_xml":"https://content.openalex.org/works/W2013864404.grobid-xml"},"referenced_works_count":67,"referenced_works":["https://openalex.org/W1482387814","https://openalex.org/W1495827358","https://openalex.org/W1507212139","https://openalex.org/W1530865072","https://openalex.org/W1565212980","https://openalex.org/W1970036918","https://openalex.org/W1977421709","https://openalex.org/W1978291408","https://openalex.org/W1979402804","https://openalex.org/W1984435110","https://openalex.org/W1988613096","https://openalex.org/W1993828173","https://openalex.org/W2003542620","https://openalex.org/W2003626295","https://openalex.org/W2004360551","https://openalex.org/W2004675123","https://openalex.org/W2014208709","https://openalex.org/W2019822996","https://openalex.org/W2022492426","https://openalex.org/W2023298723","https://openalex.org/W2027408247","https://openalex.org/W2029615301","https://openalex.org/W2036309107","https://openalex.org/W2039665613","https://openalex.org/W2039833566","https://openalex.org/W2045994733","https://openalex.org/W2047730466","https://openalex.org/W2048740445","https://openalex.org/W2049227938","https://openalex.org/W2051381895","https://openalex.org/W2056180063","https://openalex.org/W2060819023","https://openalex.org/W2061259478","https://openalex.org/W2063831812","https://openalex.org/W2064747164","https://openalex.org/W2067200099","https://openalex.org/W2068019452","https://openalex.org/W2068449210","https://openalex.org/W2068506150","https://openalex.org/W2075369230","https://openalex.org/W2076071607","https://openalex.org/W2076362839","https://openalex.org/W2078197553","https://openalex.org/W2081588627","https://openalex.org/W2096570668","https://openalex.org/W2097636474","https://openalex.org/W2102514286","https://openalex.org/W2108508060","https://openalex.org/W2113158631","https://openalex.org/W2113712276","https://openalex.org/W2130479394","https://openalex.org/W2133543883","https://openalex.org/W2140153041","https://openalex.org/W2141586563","https://openalex.org/W2144408491","https://openalex.org/W2161288709","https://openalex.org/W2162166182","https://openalex.org/W2163906551","https://openalex.org/W2171356751","https://openalex.org/W2177655263","https://openalex.org/W2177731497","https://openalex.org/W2332112743","https://openalex.org/W3004807563","https://openalex.org/W3021550876","https://openalex.org/W3039083618","https://openalex.org/W4232850925","https://openalex.org/W4235295213"],"related_works":["https://openalex.org/W2118252192","https://openalex.org/W2890427839","https://openalex.org/W2166123463","https://openalex.org/W2793960171","https://openalex.org/W1970036918","https://openalex.org/W2001892027","https://openalex.org/W1978291408","https://openalex.org/W7095092671","https://openalex.org/W7098707818","https://openalex.org/W7098150038"],"abstract_inverted_index":{"Surface":[0],"formulations":[1,17,77],"of":[2,22,49,56,59,65,96,135,143,150,158,166,209,236,288,300],"biophysical":[3],"modeling":[4],"problems":[5],"offer":[6,248],"attractive":[7],"theoretical":[8],"and":[9,35,83,110,124,139,162,174,194,214,254,293],"computational":[10,258],"properties.":[11],"Numerical":[12,38,114],"simulations":[13,39,165],"based":[14,42],"on":[15,43,62,270,281],"these":[16,50,128],"usually":[18],"begin":[19],"with":[20,186,251],"discretization":[21,253],"the":[23,28,54,57,63,105,133,136,141,144,156,222,233,237,265,289],"surface":[24,29,66,76,80,137],"under":[25],"consideration;":[26],"often,":[27],"is":[30,230],"curved,":[31],"possessing":[32],"complicated":[33],"structure":[34],"possibly":[36],"singularities.":[37],"commonly":[40,242],"are":[41,117,152,197,274,304],"approximate,":[44,159],"rather":[45],"than":[46,203,278],"exact,":[47,163],"discretizations":[48,138,161,245,299],"surfaces.":[51,113,130,226],"To":[52],"assess":[53],"strength":[55],"dependence":[58],"simulation":[60],"accuracy":[61,157,219,229],"fidelity":[64],"representation,":[67],"here":[68],"methods":[69,266,292],"were":[70,99],"developed":[71],"to":[72,232],"model":[73],"several":[74,301],"important":[75],"using":[78,188],"exact":[79,234,272,279],"discretizations.":[81],"Following":[82],"refining":[84],"Zauhar's":[85],"work":[86],"[J.":[87],"Comput.-Aided":[88],"Mol.":[89],"Des.":[90],"9,":[91],"149":[92],"(1995)],":[93],"two":[94],"classes":[95],"curved":[97,129,189],"elements":[98],"defined":[100],"that":[101,119,154,182,264],"can":[102,120,246],"exactly":[103],"discretize":[104],"van":[106,170],"der":[107,171],"Waals,":[108],"solvent-accessible,":[109],"solvent-excluded":[111],"(molecular)":[112],"integration":[115,146,269,280,291],"techniques":[116],"presented":[118,145,153,290],"accurately":[121],"evaluate":[122],"nonsingular":[123],"singular":[125],"integrals":[126],"over":[127],"After":[131],"validating":[132],"exactness":[134],"demonstrating":[140],"correctness":[142],"methods,":[147],"a":[148],"set":[149],"calculations":[151,185,216],"compare":[155],"planar-triangle-based":[160],"curved-element-based":[164],"surface-generalized-Born":[167],"(sGB),":[168],"surface-continuum":[169],"Waals":[172],"(scvdW),":[173],"boundary-element":[175],"method":[176],"(BEM)":[177],"electrostatics":[178],"problems.":[179],"Results":[180],"demonstrate":[181,263],"continuum":[183],"electrostatic":[184],"BEM":[187,205],"elements,":[190],"piecewise-constant":[191],"basis":[192,207],"functions,":[193],"centroid":[195],"collocation":[196],"nearly":[198],"ten":[199],"times":[200],"more":[201,276],"accurate":[202,277],"planar-triangle":[204,244],"for":[206,221,267],"sets":[208],"comparable":[210],"size.":[211],"The":[212,227,260],"sGB":[213],"scvdW":[215],"give":[217],"exceptional":[218],"even":[220],"coarsest":[223],"obtainable":[224],"discretized":[225],"extra":[228],"attributed":[231],"representation":[235],"solute-solvent":[238],"interface;":[239],"in":[240,257],"contrast,":[241],"used":[243],"only":[247],"improved":[249],"approximations":[250],"increasing":[252],"associated":[255],"increases":[256],"resources.":[259],"results":[261],"clearly":[262],"approximate":[268,283],"an":[271,282],"geometry":[273],"far":[275],"geometry.":[284],"A":[285],"MATLAB":[286],"implementation":[287],"sample":[294],"data":[295],"files":[296],"containing":[297],"curved-element":[298],"small":[302],"molecules":[303],"available":[305],"online":[306],"as":[307],"supplemental":[308],"material.":[309]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"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},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":4},{"year":2012,"cited_by_count":4}],"updated_date":"2026-11-06T12:05:46.655746","created_date":"2016-06-24T00:00:00"}