{"id":"https://openalex.org/W1970590238","doi":"https://doi.org/10.1002/jcc.540161203","title":"Localization and quantitative evaluation of potent local binding sites on the accessible Lennard\u2013jones surface","display_name":"Localization and quantitative evaluation of potent local binding sites on the accessible Lennard\u2013jones surface","publication_year":1995,"publication_date":"1995-12-01","ids":{"openalex":"https://openalex.org/W1970590238","doi":"https://doi.org/10.1002/jcc.540161203","mag":"1970590238"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540161203","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540161203","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/A5016715547","display_name":"Alexander A. Cohen","orcid":"https://orcid.org/0000-0002-2818-656X"},"institutions":[{"id":"https://openalex.org/I16391192","display_name":"Tel Aviv University","ror":"https://ror.org/04mhzgx49","country_code":"IL","type":"education","lineage":["https://openalex.org/I16391192"]}],"countries":["IL"],"is_corresponding":true,"raw_author_name":"Alexander A. Cohen","raw_affiliation_strings":["The Reymond and Beverly Sackler Faculty of Exact Sciences, School of Chemistry, Tel-Aviv University, Ramat-Aviv 69978, Israel","The Reymond and Beverly Sackler Faculty of Exact Sciences, School of Chemistry, Tel\u2010Aviv University, Ramat\u2010Aviv 69978, Israel"],"affiliations":[{"raw_affiliation_string":"The Reymond and Beverly Sackler Faculty of Exact Sciences, School of Chemistry, Tel-Aviv University, Ramat-Aviv 69978, Israel","institution_ids":["https://openalex.org/I16391192"]},{"raw_affiliation_string":"The Reymond and Beverly Sackler Faculty of Exact Sciences, School of Chemistry, Tel\u2010Aviv University, Ramat\u2010Aviv 69978, Israel","institution_ids":["https://openalex.org/I16391192"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5024285915","display_name":"Shimon Shatzmiller","orcid":null},"institutions":[{"id":"https://openalex.org/I16391192","display_name":"Tel Aviv University","ror":"https://ror.org/04mhzgx49","country_code":"IL","type":"education","lineage":["https://openalex.org/I16391192"]}],"countries":["IL"],"is_corresponding":false,"raw_author_name":"Shimon E. Shatzmiller","raw_affiliation_strings":["The Reymond and Beverly Sackler Faculty of Exact Sciences, School of Chemistry, Tel-Aviv University, Ramat-Aviv 69978, Israel","The Reymond and Beverly Sackler Faculty of Exact Sciences, School of Chemistry, Tel\u2010Aviv University, Ramat\u2010Aviv 69978, Israel"],"affiliations":[{"raw_affiliation_string":"The Reymond and Beverly Sackler Faculty of Exact Sciences, School of Chemistry, Tel-Aviv University, Ramat-Aviv 69978, Israel","institution_ids":["https://openalex.org/I16391192"]},{"raw_affiliation_string":"The Reymond and Beverly Sackler Faculty of Exact Sciences, School of Chemistry, Tel\u2010Aviv University, Ramat\u2010Aviv 69978, Israel","institution_ids":["https://openalex.org/I16391192"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5016715547"],"corresponding_institution_ids":["https://openalex.org/I16391192"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.06393488,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"16","issue":"12","first_page":"1459","last_page":"1467"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9958000183105469,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9958000183105469,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9940000176429749,"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/T11162","display_name":"Enzyme Structure and Function","score":0.9812999963760376,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/van-der-waals-force","display_name":"van der Waals force","score":0.6043959259986877},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5511295199394226},{"id":"https://openalex.org/keywords/domain","display_name":"Domain (mathematical analysis)","score":0.5023410320281982},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.45402202010154724},{"id":"https://openalex.org/keywords/binding-site","display_name":"Binding site","score":0.44958826899528503},{"id":"https://openalex.org/keywords/characterization","display_name":"Characterization (materials science)","score":0.4356595277786255},{"id":"https://openalex.org/keywords/derivative","display_name":"Derivative (finance)","score":0.4314623177051544},{"id":"https://openalex.org/keywords/surface","display_name":"Surface (topology)","score":0.42735472321510315},{"id":"https://openalex.org/keywords/conic-section","display_name":"Conic section","score":0.4145219922065735},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3855285048484802},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.30633169412612915},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.17170679569244385},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.1639201045036316},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.15814518928527832},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.1133442223072052},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.10182401537895203}],"concepts":[{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.6043959259986877},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5511295199394226},{"id":"https://openalex.org/C36503486","wikidata":"https://www.wikidata.org/wiki/Q11235244","display_name":"Domain (mathematical analysis)","level":2,"score":0.5023410320281982},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.45402202010154724},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.44958826899528503},{"id":"https://openalex.org/C2780841128","wikidata":"https://www.wikidata.org/wiki/Q5073781","display_name":"Characterization (materials science)","level":2,"score":0.4356595277786255},{"id":"https://openalex.org/C111771559","wikidata":"https://www.wikidata.org/wiki/Q66295","display_name":"Derivative (finance)","level":2,"score":0.4314623177051544},{"id":"https://openalex.org/C2776799497","wikidata":"https://www.wikidata.org/wiki/Q484298","display_name":"Surface (topology)","level":2,"score":0.42735472321510315},{"id":"https://openalex.org/C108598597","wikidata":"https://www.wikidata.org/wiki/Q124255","display_name":"Conic section","level":2,"score":0.4145219922065735},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3855285048484802},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.30633169412612915},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.17170679569244385},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.1639201045036316},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.15814518928527832},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.1133442223072052},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.10182401537895203},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","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},{"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/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C106159729","wikidata":"https://www.wikidata.org/wiki/Q2294553","display_name":"Financial economics","level":1,"score":0.0},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540161203","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540161203","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"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.41999998688697815,"display_name":"Good health and well-being"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":14,"referenced_works":["https://openalex.org/W1967724786","https://openalex.org/W2008305595","https://openalex.org/W2025817850","https://openalex.org/W2041189078","https://openalex.org/W2044967908","https://openalex.org/W2063831812","https://openalex.org/W2069234326","https://openalex.org/W2078803528","https://openalex.org/W2080653934","https://openalex.org/W2087876594","https://openalex.org/W2108804387","https://openalex.org/W2149614086","https://openalex.org/W2162166182","https://openalex.org/W2177731497"],"related_works":["https://openalex.org/W4300566153","https://openalex.org/W2795378890","https://openalex.org/W2804689728","https://openalex.org/W2946724620","https://openalex.org/W2012685253","https://openalex.org/W2037437483","https://openalex.org/W3100053256","https://openalex.org/W2373292822","https://openalex.org/W3017139193","https://openalex.org/W2377924059"],"abstract_inverted_index":{"Abstract":[0],"This":[1],"article":[2],"presents":[3],"a":[4,36,71,96,180,187],"new":[5],"method":[6,108,133],"for":[7,99],"topological":[8],"analysis":[9],"of":[10,15,28,31,35,51,55,74,78,83,101,125,140,152,164,179,183],"molecular":[11],"surfaces.":[12],"Explicit":[13],"representation":[14],"the":[16,23,29,32,46,52,56,61,75,79,84,89,126,131,136,149,153,170,177,184],"van":[17],"der":[18],"Waals":[19],"interaction":[20],"according":[21,87,168],"to":[22,69,88,169,175],"Lennard\u2010Jones":[24],"potential":[25],"enabled":[26],"determination":[27],"function":[30],"maximum":[33],"radius":[34],"hypothetical":[37],"atomic":[38],"probe":[39],"in":[40,186],"any":[41],"location,":[42],"r":[43],",":[44],"inside":[45],"host's":[47],"domain.":[48],"The":[49,106,143],"size":[50],"spatial":[53],"gradient":[54],"maximal":[57],"probe's":[58],"volume":[59],"(named":[60],"\u03be":[62,90],"value)":[63],"at":[64],"that":[65,130],"location":[66],"was":[67],"found":[68,174],"be":[70,93,156],"good":[72],"descriptor":[73],"local":[76,103,160],"shape":[77,178],"host.":[80],"Consequently,":[81],"mapping":[82,112],"host":[85,115],"domain":[86],"value":[91],"could":[92,155],"used":[94],"as":[95,117,119],"quantitative":[97],"tool":[98],"localization":[100],"potent":[102],"binding":[104,138,161],"sites.":[105,162],"proposed":[107,132,171],"is":[109],"illustrated":[110],"by":[111],"an":[113,120],"organic":[114],"(calix[4]arene)":[116],"well":[118],"enzyme":[121,154,185],"(HIV\u2010aspartic":[122],"protease).":[123],"Analysis":[124],"calix[4]arene":[127],"derivative":[128],"revealed":[129],"reproduces":[134],"immediately":[135],"known":[137,181],"site":[139,151],"conic":[141],"calix[4]arenes.":[142],"second":[144],"test":[145],"case":[146],"demonstrated":[147],"how":[148],"catalytic":[150],"disassembled":[157],"into":[158],"many":[159],"Some":[163],"these":[165],"sites,":[166],"located":[167],"method,":[172],"were":[173],"follow":[176],"inhibitor":[182],"complementary":[188],"manner.":[189],"\u00a9":[190],"1995":[191],"John":[192],"Wiley":[193],"&amp;":[194],"Sons,":[195],"Inc.":[196]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
