{"id":"https://openalex.org/W2118252192","doi":null,"title":"A Curved Panel Integration Technique for Molecular Surfaces","display_name":"A Curved Panel Integration Technique for Molecular Surfaces","publication_year":2005,"publication_date":"2005-05-08","ids":{"openalex":"https://openalex.org/W2118252192","mag":"2118252192"},"language":"en","primary_location":{"id":"mag:2118252192","doi":null,"is_oa":false,"landing_page_url":"https://briefs.techconnect.org/wp-content/volumes/Nanotech2005v1/pdf/647.pdf","pdf_url":null,"source":{"id":"https://openalex.org/S4306531643","display_name":"TechConnect Briefs","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":"TechConnect Briefs","raw_type":null},"volume":null,"type":"article","indexed_in":[],"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/A5021584861","display_name":"Jaydeep P. Bardhan","orcid":"https://orcid.org/0000-0002-6051-8499","observed_orcids":["https://orcid.org/0000-0002-6051-8499"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jaydeep P. Bardhan","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0002-6051-8499","affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081682934","display_name":"Michael D. Altman","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Michael D. Altman","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055511953","display_name":"Shaun M. Lippow","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Shaun M. Lippow","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"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":[],"countries":[],"is_corresponding":false,"raw_author_name":"Bruce Tidor","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"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":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jacob White","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0002-3557-3568","affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.5901,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.70632114,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":93},"biblio":{"volume":"1","issue":"2005","first_page":"512","last_page":"515"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.42089998722076416,"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"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.42089998722076416,"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"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.1875,"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/T10481","display_name":"Computer Graphics and Visualization Techniques","score":0.10830000042915344,"subfield":{"id":"https://openalex.org/subfields/1704","display_name":"Computer Graphics and Computer-Aided Design"},"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/molecular-surface","display_name":"molecular surface","score":0.859000027179718},{"id":"https://openalex.org/keywords/van-der-waals-interaction-energy","display_name":"van der Waals interaction energy","score":0.9789999723434448},{"id":"https://openalex.org/keywords/divergence-theorem","display_name":"divergence theorem","score":0.8330000042915344},{"id":"https://openalex.org/keywords/surface-discretization","display_name":"surface discretization","score":0.9539999961853027},{"id":"https://openalex.org/keywords/drug-design","display_name":"drug design","score":0.6129999756813049},{"id":"https://openalex.org/keywords/water-as-solvent","display_name":"water as solvent","score":0.6309999823570251}],"concepts":[{"id":"https://openalex.org/C73000952","wikidata":"https://www.wikidata.org/wiki/Q17007827","display_name":"Discretization","level":2,"score":0.6710795760154724},{"id":"https://openalex.org/C2776799497","wikidata":"https://www.wikidata.org/wiki/Q484298","display_name":"Surface (topology)","level":2,"score":0.6488779783248901},{"id":"https://openalex.org/C62354387","wikidata":"https://www.wikidata.org/wiki/Q875399","display_name":"Boundary (topology)","level":2,"score":0.5750089883804321},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.57264643907547},{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.5655136108398438},{"id":"https://openalex.org/C99336924","wikidata":"https://www.wikidata.org/wiki/Q598146","display_name":"Surface integral","level":3,"score":0.4786050021648407},{"id":"https://openalex.org/C51577431","wikidata":"https://www.wikidata.org/wiki/Q1788036","display_name":"Volume integral","level":3,"score":0.45751187205314636},{"id":"https://openalex.org/C182310444","wikidata":"https://www.wikidata.org/wiki/Q1332643","display_name":"Boundary value problem","level":2,"score":0.44812390208244324},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.3758755922317505},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.34193694591522217},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3276004493236542},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.32319381833076477},{"id":"https://openalex.org/C27016315","wikidata":"https://www.wikidata.org/wiki/Q580101","display_name":"Integral equation","level":2,"score":0.3196413218975067},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2752472758293152},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.2617282271385193},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.14518269896507263},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.07799923419952393},{"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/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"mag:2118252192","doi":null,"is_oa":false,"landing_page_url":"https://briefs.techconnect.org/wp-content/volumes/Nanotech2005v1/pdf/647.pdf","pdf_url":null,"source":{"id":"https://openalex.org/S4306531643","display_name":"TechConnect Briefs","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":"TechConnect Briefs","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":10,"referenced_works":["https://openalex.org/W242446277","https://openalex.org/W1530865072","https://openalex.org/W2019822996","https://openalex.org/W2048740445","https://openalex.org/W2063831812","https://openalex.org/W2143849771","https://openalex.org/W2161288709","https://openalex.org/W2171234130","https://openalex.org/W2917967598","https://openalex.org/W4235295213"],"related_works":["https://openalex.org/W2063831812","https://openalex.org/W1972658269","https://openalex.org/W7096614612","https://openalex.org/W6921753727","https://openalex.org/W2963092606","https://openalex.org/W1999797546","https://openalex.org/W2077230922","https://openalex.org/W2059901086","https://openalex.org/W2890427839","https://openalex.org/W181175589"],"abstract_inverted_index":{"In":[0],"this":[1],"paper":[2],"we":[3,97],"present":[4],"a":[5,22,45,64,99,105],"surface":[6,78,93,137],"formulation":[7,79],"and":[8,25,51,139],"curved":[9,102,116,127],"panel":[10,103,117],"integration":[11,118,141],"method":[12,119],"for":[13],"computing":[14],"the":[15,41,55,59,71,77,84,87,92,126,132,135,140],"van":[16],"der":[17],"Waals":[18],"interaction":[19],"energy":[20],"between":[21,44],"molecular":[23],"solute":[24],"aqueous":[26],"solvent.":[27],"This":[28],"modeling":[29],"problem":[30],"arises":[31],"in":[32],"computational":[33],"drug":[34],"design,":[35],"where":[36],"one":[37],"wishes":[38],"to":[39,62,67,90,122],"understand":[40],"energetic":[42],"tradeoff":[43],"trial":[46],"drug\u2019s":[47],"interactions":[48,53],"with":[49,54],"solvent":[50,73],"its":[52],"target.":[56],"We":[57],"use":[58],"divergence":[60],"theorem":[61],"convert":[63],"volume":[65],"integral":[66,69],"an":[68,113],"over":[70,125],"solute\u2010":[72],"boundary.":[74],"Validation":[75],"of":[76,86,101,112,134],"reveals":[80],"strong":[81],"dependence":[82],"on":[83],"accuracy":[85,133],"boundary":[88],"representation;":[89],"improve":[91],"discretization":[94],"qua":[95],"lity,":[96],"define":[98],"type":[100],"called":[104],"generalized":[106],"spherical":[107],"triangle.":[108],"A":[109],"straightforward":[110],"extension":[111],"earl":[114],"ier":[115],"allows":[120],"us":[121],"integrate":[123],"functions":[124],"surfaces.":[128],"Numerical":[129],"results":[130],"demonstrate":[131],"improved":[136],"representation":[138],"technique.":[142]},"counts_by_year":[{"year":2020,"cited_by_count":1}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}
