{"id":"https://openalex.org/W1997240546","doi":"https://doi.org/10.1002/(sici)1096-987x(199703)18:4<569::aid-jcc10>3.0.co;2-b","title":"A fast adaptive multigrid boundary element method for macromolecular electrostatic computations in a solvent","display_name":"A fast adaptive multigrid boundary element method for macromolecular electrostatic computations in a solvent","publication_year":1997,"publication_date":"1997-03-01","ids":{"openalex":"https://openalex.org/W1997240546","doi":"https://doi.org/10.1002/(sici)1096-987x(199703)18:4<569::aid-jcc10>3.0.co;2-b","mag":"1997240546"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199703)18:4<569::aid-jcc10>3.0.co;2-b","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199703)18:4<569::aid-jcc10>3.0.co;2-b","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5110195908","display_name":"Yury N. Vorobjev","orcid":null},"institutions":[{"id":"https://openalex.org/I205783295","display_name":"Cornell University","ror":"https://ror.org/05bnh6r87","country_code":"US","type":"education","lineage":["https://openalex.org/I205783295"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Yury N. Vorobjev","raw_affiliation_strings":["Baker Laboratory of Chemistry, Cornell University, Ithaca, New York 14853-1301","Baker Laboratory of Chemistry, Cornell University, Ithaca, New York 14853\u20131301"],"affiliations":[{"raw_affiliation_string":"Baker Laboratory of Chemistry, Cornell University, Ithaca, New York 14853-1301","institution_ids":["https://openalex.org/I205783295"]},{"raw_affiliation_string":"Baker Laboratory of Chemistry, Cornell University, Ithaca, New York 14853\u20131301","institution_ids":["https://openalex.org/I205783295"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5022665888","display_name":"Harold A. Scheraga","orcid":"https://orcid.org/0000-0002-6314-5376"},"institutions":[{"id":"https://openalex.org/I205783295","display_name":"Cornell University","ror":"https://ror.org/05bnh6r87","country_code":"US","type":"education","lineage":["https://openalex.org/I205783295"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Harold A. Scheraga","raw_affiliation_strings":["Baker Laboratory of Chemistry, Cornell University, Ithaca, New York 14853-1301","Baker Laboratory of Chemistry, Cornell University, Ithaca, New York 14853\u20131301"],"affiliations":[{"raw_affiliation_string":"Baker Laboratory of Chemistry, Cornell University, Ithaca, New York 14853-1301","institution_ids":["https://openalex.org/I205783295"]},{"raw_affiliation_string":"Baker Laboratory of Chemistry, Cornell University, Ithaca, New York 14853\u20131301","institution_ids":["https://openalex.org/I205783295"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5022665888","https://openalex.org/A5110195908"],"corresponding_institution_ids":["https://openalex.org/I205783295"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":2.5812,"has_fulltext":false,"cited_by_count":132,"citation_normalized_percentile":{"value":0.90393024,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"18","issue":"4","first_page":"569","last_page":"583"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10432","display_name":"DNA and Nucleic Acid Chemistry","score":0.9993000030517578,"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/T10432","display_name":"DNA and Nucleic Acid Chemistry","score":0.9993000030517578,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9965999722480774,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9965999722480774,"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/solvation","display_name":"Solvation","score":0.7421225309371948},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5670485496520996},{"id":"https://openalex.org/keywords/implicit-solvation","display_name":"Implicit solvation","score":0.5568531155586243},{"id":"https://openalex.org/keywords/multigrid-method","display_name":"Multigrid method","score":0.5063067674636841},{"id":"https://openalex.org/keywords/boundary-element-method","display_name":"Boundary element method","score":0.48367294669151306},{"id":"https://openalex.org/keywords/computation","display_name":"Computation","score":0.45847561955451965},{"id":"https://openalex.org/keywords/poissons-equation","display_name":"Poisson's equation","score":0.4155421257019043},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.36418864130973816},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.2905772924423218},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2594439685344696},{"id":"https://openalex.org/keywords/finite-element-method","display_name":"Finite element method","score":0.2537984848022461},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.18179583549499512},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.16969254612922668},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.15975305438041687},{"id":"https://openalex.org/keywords/partial-differential-equation","display_name":"Partial differential equation","score":0.14745745062828064},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.1467229425907135}],"concepts":[{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.7421225309371948},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5670485496520996},{"id":"https://openalex.org/C64147673","wikidata":"https://www.wikidata.org/wiki/Q6007318","display_name":"Implicit solvation","level":4,"score":0.5568531155586243},{"id":"https://openalex.org/C137119250","wikidata":"https://www.wikidata.org/wiki/Q1413101","display_name":"Multigrid method","level":3,"score":0.5063067674636841},{"id":"https://openalex.org/C63632240","wikidata":"https://www.wikidata.org/wiki/Q1935004","display_name":"Boundary element method","level":3,"score":0.48367294669151306},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.45847561955451965},{"id":"https://openalex.org/C96716743","wikidata":"https://www.wikidata.org/wiki/Q827688","display_name":"Poisson's equation","level":2,"score":0.4155421257019043},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.36418864130973816},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2905772924423218},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2594439685344696},{"id":"https://openalex.org/C135628077","wikidata":"https://www.wikidata.org/wiki/Q220184","display_name":"Finite element method","level":2,"score":0.2537984848022461},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.18179583549499512},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.16969254612922668},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.15975305438041687},{"id":"https://openalex.org/C93779851","wikidata":"https://www.wikidata.org/wiki/Q271977","display_name":"Partial differential equation","level":2,"score":0.14745745062828064},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.1467229425907135},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199703)18:4<569::aid-jcc10>3.0.co;2-b","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199703)18:4<569::aid-jcc10>3.0.co;2-b","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.544.4186","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.544.4186","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://cvcweb.ices.utexas.edu/collections/papers/references/fast.adaptive.bem.pdf","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.800000011920929,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320306777","display_name":"National Foundation for Cancer Research","ror":"https://ror.org/04v83ky93"},{"id":"https://openalex.org/F4320307762","display_name":"International Business Machines Corporation","ror":"https://ror.org/05hh8d621"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":40,"referenced_works":["https://openalex.org/W111310851","https://openalex.org/W157808733","https://openalex.org/W202241982","https://openalex.org/W1964553530","https://openalex.org/W1969046607","https://openalex.org/W1972772174","https://openalex.org/W1980060705","https://openalex.org/W1987354604","https://openalex.org/W1997503006","https://openalex.org/W2029615301","https://openalex.org/W2029712458","https://openalex.org/W2031170108","https://openalex.org/W2039665613","https://openalex.org/W2040816544","https://openalex.org/W2041248383","https://openalex.org/W2049482544","https://openalex.org/W2062224822","https://openalex.org/W2062849896","https://openalex.org/W2063831812","https://openalex.org/W2070783701","https://openalex.org/W2075369230","https://openalex.org/W2081002926","https://openalex.org/W2083206954","https://openalex.org/W2086447388","https://openalex.org/W2089571594","https://openalex.org/W2110774526","https://openalex.org/W2126685893","https://openalex.org/W2127116852","https://openalex.org/W2132456736","https://openalex.org/W2133543883","https://openalex.org/W2138751008","https://openalex.org/W2140387994","https://openalex.org/W2144272974","https://openalex.org/W2148327043","https://openalex.org/W2156147005","https://openalex.org/W2161288709","https://openalex.org/W2163906551","https://openalex.org/W2177655263","https://openalex.org/W3021550876","https://openalex.org/W4321429423"],"related_works":["https://openalex.org/W1966793603","https://openalex.org/W2048341727","https://openalex.org/W2089507369","https://openalex.org/W2045242973","https://openalex.org/W1974433778","https://openalex.org/W2356816331","https://openalex.org/W2498829061","https://openalex.org/W2053689559","https://openalex.org/W4323037679","https://openalex.org/W2322826137"],"abstract_inverted_index":{"A":[0],"fast":[1],"multigrid":[2],"boundary":[3],"element":[4],"(MBE)":[5],"method":[6,29,40,78,104,120,160],"for":[7,12,124,128,132],"solving":[8],"the":[9,23,27,38,46,57,65,68,72,90,93,101,111,116,147,157,165,178,182,210],"Poisson":[10],"equation":[11,25,34],"macromolecular":[13],"electrostatic":[14,69],"calculations":[15,133],"in":[16,60,115,191,199],"a":[17,31,80,150,171,188,192,196],"solvent":[18],"is":[19,110,121,161],"developed.":[20],"To":[21],"convert":[22],"integral":[24],"of":[26,35,45,56,67,83,92,100,113,134,141,149,156,168,181,185,187,203,209],"BE":[28],"into":[30],"numerical":[32],"linear":[33],"low":[36],"dimensions,":[37],"MBE":[39,77,103,119,159],"uses":[41],"an":[42,129,174],"adaptive":[43],"tesselation":[44],"molecular":[47,73],"surface":[48,74],"by":[49,216],"BEs":[50,58,94],"with":[51,146],"nonregular":[52],"size.":[53],"The":[54,76,97,118,153],"size":[55],"increases":[59],"three":[61],"successive":[62],"levels":[63],"as":[64,106],"uniformity":[66],"field":[70],"on":[71,206],"increases.":[75],"provides":[79],"high":[81],"degree":[82],"consistency,":[84],"good":[85],"accuracy,":[86],"and":[87,127,138,177],"stability":[88],"when":[89],"sizes":[91],"are":[95,144],"varied.":[96],"computational":[98],"complexity":[99],"unrestricted":[102],"scales":[105],"O(Nat),":[107],"where":[108],"Nat":[109],"number":[112],"atoms":[114],"macromolecule.":[117],"ideally":[122],"suited":[123],"parallel":[125],"computations":[126],"integrated":[130],"algorithm":[131],"solvation":[135],"free":[136,139,166,179],"energy":[137,140,167,180],"ionization,":[142],"which":[143],"coupled":[145],"conformation":[148,194],"solute":[151],"molecule.":[152],"current":[154],"version":[155],"3-level":[158],"used":[162],"to":[163,173],"calculate":[164],"transfer":[169],"from":[170],"vacuum":[172],"aqueous":[175],"solution":[176],"equilibrium":[183],"state":[184],"ionization":[186],"17-residue":[189],"peptide":[190],"given":[193,197],"at":[195],"pH":[198],"\u223c":[200],"400":[201],"s":[202],"CPU":[204],"time":[205],"one":[207],"node":[208],"IBM":[211],"SP2":[212],"supercomputer.":[213],"\u00a9":[214],"1997":[215,227],"John":[217],"Wiley":[218],"&":[219],"Sons,":[220],"Inc.":[221],"J":[222],"Comput":[223],"Chem":[224],"18:":[225],"569\u2013583,":[226]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":7},{"year":2016,"cited_by_count":5},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":9},{"year":2012,"cited_by_count":7}],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}