乐胖代购免代理版

{"id":"https://openalex.org/W3159672290","doi":"https://doi.org/10.1021/acs.jcim.0c01434","title":"GalaxyWater-wKGB: Prediction of Water Positions on Protein Structure Using wKGB Statistical Potential","display_name":"GalaxyWater-wKGB: Prediction of Water Positions on Protein Structure Using wKGB Statistical Potential","publication_year":2021,"publication_date":"2021-05-03","ids":{"openalex":"https://openalex.org/W3159672290","doi":"https://doi.org/10.1021/acs.jcim.0c01434","mag":"3159672290","pmid":"https://pubmed.ncbi.nlm.nih.gov/33938216"},"language":"en","primary_location":{"is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c01434","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_indexed_in_scopus":true,"is_core":true,"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":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false},"type":"article","type_crossref":"journal-article","indexed_in":["crossref","pubmed"],"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/A5087087224","display_name":"Lim Heo","orcid":"https://orcid.org/0000-0002-3153-2363"},"institutions":[{"id":"https://openalex.org/I139264467","display_name":"Seoul National University","ror":"https://ror.org/04h9pn542","country_code":"KR","type":"funder","lineage":["https://openalex.org/I139264467"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Lim Heo","raw_affiliation_strings":["Department of Chemistry, Seoul National University, Seoul 08826, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Seoul National University, Seoul 08826, Republic of Korea","institution_ids":["https://openalex.org/I139264467"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100776705","display_name":"Sangwoo Park","orcid":"https://orcid.org/0000-0001-6761-3854"},"institutions":[{"id":"https://openalex.org/I139264467","display_name":"Seoul National University","ror":"https://ror.org/04h9pn542","country_code":"KR","type":"funder","lineage":["https://openalex.org/I139264467"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Sangwoo Park","raw_affiliation_strings":["Department of Chemistry, Seoul National University, Seoul 08826, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Seoul National University, Seoul 08826, Republic of Korea","institution_ids":["https://openalex.org/I139264467"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5003116915","display_name":"Chaok Seok","orcid":"https://orcid.org/0000-0002-1419-9888"},"institutions":[{"id":"https://openalex.org/I139264467","display_name":"Seoul National University","ror":"https://ror.org/04h9pn542","country_code":"KR","type":"funder","lineage":["https://openalex.org/I139264467"]}],"countries":["KR"],"is_corresponding":true,"raw_author_name":"Chaok Seok","raw_affiliation_strings":["Department of Chemistry, Seoul National University, Seoul 08826, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Seoul National University, Seoul 08826, Republic of Korea","institution_ids":["https://openalex.org/I139264467"]}]}],"institution_assertions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5003116915"],"corresponding_institution_ids":["https://openalex.org/I139264467"],"apc_list":null,"apc_paid":null,"fwci":0.856,"has_fulltext":false,"cited_by_count":11,"citation_normalized_percentile":{"value":0.726804,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":87,"max":88},"biblio":{"volume":"61","issue":"5","first_page":"2283","last_page":"2293"},"is_retracted":false,"is_paratext":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9997,"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":0.9997,"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":0.9994,"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"}},{"id":"https://openalex.org/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.9935,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/solvent-models","display_name":"Solvent models","score":0.6370057},{"id":"https://openalex.org/keywords/statistical-potential","display_name":"Statistical potential","score":0.49699858}],"concepts":[{"id":"https://openalex.org/C119049451","wikidata":"https://www.wikidata.org/wiki/Q3318070","display_name":"Water model","level":3,"score":0.6786203},{"id":"https://openalex.org/C2779455329","wikidata":"https://www.wikidata.org/wiki/Q22908915","display_name":"Solvent models","level":4,"score":0.6370057},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6230647},{"id":"https://openalex.org/C18051474","wikidata":"https://www.wikidata.org/wiki/Q899656","display_name":"Protein structure prediction","level":3,"score":0.56563336},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.5052679},{"id":"https://openalex.org/C52856140","wikidata":"https://www.wikidata.org/wiki/Q7604408","display_name":"Statistical potential","level":4,"score":0.49699858},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.4915584},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.48035705},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.46848974},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.45129675},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.44775882},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.4221103},{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.42152882},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.42082506},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.41752356},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.39600158},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.27426007},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.21833915},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.116226494},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","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},{"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/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C149635348","wikidata":"https://www.wikidata.org/wiki/Q193040","display_name":"Embedded system","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"","qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"","qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":"","qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":"","qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"","qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c01434","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_indexed_in_scopus":true,"is_core":true,"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":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false},{"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33938216","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_indexed_in_scopus":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":["National Institutes of Health"],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.85,"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation"}],"grants":[{"funder":"https://openalex.org/F4320322105","funder_display_name":"Korea Institute of Science and Technology Information","award_id":"KSC-2017-C3-0082"},{"funder":"https://openalex.org/F4320322120","funder_display_name":"National Research Foundation of Korea","award_id":"2016M3C4A7952630"},{"funder":"https://openalex.org/F4320322120","funder_display_name":"National Research Foundation of Korea","award_id":"2020M3A9G7103933"},{"funder":"https://openalex.org/F4320322120","funder_display_name":"National Research Foundation of Korea","award_id":"2019M3E5D4066898"}],"datasets":[],"versions":[],"referenced_works_count":49,"referenced_works":["https://openalex.org/W1972952125","https://openalex.org/W1977512925","https://openalex.org/W1978809115","https://openalex.org/W1980374511","https://openalex.org/W1980600076","https://openalex.org/W1981101212","https://openalex.org/W1998917415","https://openalex.org/W2000702472","https://openalex.org/W2003486716","https://openalex.org/W2008505479","https://openalex.org/W2026751760","https://openalex.org/W2028506726","https://openalex.org/W2039127550","https://openalex.org/W2045629276","https://openalex.org/W2049475242","https://openalex.org/W2051167017","https://openalex.org/W2063535987","https://openalex.org/W2081719547","https://openalex.org/W2085986834","https://openalex.org/W2087689461","https://openalex.org/W2088893052","https://openalex.org/W2090786343","https://openalex.org/W2093285190","https://openalex.org/W2094372557","https://openalex.org/W2099565782","https://openalex.org/W2104529244","https://openalex.org/W2110697653","https://openalex.org/W2112194058","https://openalex.org/W2123631033","https://openalex.org/W2134636873","https://openalex.org/W2138337932","https://openalex.org/W2140574901","https://openalex.org/W2142319132","https://openalex.org/W2145310386","https://openalex.org/W2146134187","https://openalex.org/W2153153865","https://openalex.org/W2167207610","https://openalex.org/W2171138378","https://openalex.org/W2340143728","https://openalex.org/W2527541313","https://openalex.org/W2549694484","https://openalex.org/W2619205025","https://openalex.org/W2883886126","https://openalex.org/W2895728359","https://openalex.org/W2920817727","https://openalex.org/W2947624835","https://openalex.org/W2957413707","https://openalex.org/W2963212560","https://openalex.org/W3024881218"],"related_works":["https://openalex.org/W4320490391","https://openalex.org/W3159672290","https://openalex.org/W2951944072","https://openalex.org/W2946599741","https://openalex.org/W2593264178","https://openalex.org/W2471429531","https://openalex.org/W2130853076","https://openalex.org/W2105451663","https://openalex.org/W1963654868","https://openalex.org/W1605719133"],"abstract_inverted_index":{"Proteins":[0],"fold":[1],"and":[2,6,15,23,45,92,177,233,247],"function":[3],"in":[4,12,41,62],"water,":[5],"protein\u2013water":[7,84,246],"interactions":[8,85,93,107,207],"play":[9],"important":[10],"roles":[11],"protein":[13,21,42,151,205,224,230,254],"structure":[14,22,43,90],"function.":[16],"In":[17],"computational":[18,131],"studies":[19],"on":[20,149,158,167,217,229,252],"interaction,":[24],"the":[25,118,168,191,198,215,218,272],"effect":[26],"of":[27,220,223,237,243,265,281],"water":[28,36,56,69,73,101,147,163,267,283],"is":[29,156,175,286],"considered":[30],"either":[31],"implicitly":[32],"or":[33,117,136,186,262],"explicitly.":[34],"Implicit":[35],"models":[37,70],"are":[38,49,59,87],"frequently":[39],"used":[40],"prediction":[44,284],"docking":[46],"because":[47,179],"they":[48],"computationally":[50],"much":[51],"more":[52,125,208],"efficient":[53],"than":[54,133,210,271],"explicit":[55],"models,":[57],"which":[58,155],"often":[60],"employed":[61,195],"molecular":[63],"dynamics":[64],"(MD)":[65],"simulations.":[66],"However,":[67],"implicit":[68],"that":[71,86,103],"treat":[72],"as":[74,226,228],"a":[75,129,142,150,159,162],"continuous":[76],"solvent":[77,221,238],"medium":[78],"cannot":[79],"account":[80],"for":[81,89,99,145],"specific":[82,105,204],"atomistic":[83,106],"critical":[88],"formation":[91],"with":[94,108],"other":[95],"molecules.":[96],"Various":[97],"methods":[98],"predicting":[100,146],"molecules":[102],"form":[104],"proteins":[109],"have":[110],"been":[111],"developed.":[112],"Methods":[113],"involving":[114],"MD":[115],"simulations":[116],"integral":[119,274],"equation":[120,275],"theory":[121],"tend":[122],"to":[123,190,196],"produce":[124],"accurate":[126,176],"results":[127],"at":[128,289],"higher":[130],"cost":[132],"simple":[134],"geometry-":[135],"energy-based":[137],"methods.":[138],"Here,":[139],"we":[140],"present":[141],"novel":[143],"method":[144,174,258,285],"positions":[148],"surface":[152],"called":[153],"GalaxyWater-wKGB,":[154],"based":[157,166],"statistical":[160,193,201],"potential,":[161],"knowledge-based":[164],"potential":[165,202],"generalized":[169],"Born":[170],"model":[171],"(wKGB).":[172],"This":[173],"rapid":[178],"it":[180],"does":[181],"not":[182],"require":[183],"conformational":[184],"sampling":[185],"iterative":[187],"computation":[188],"owing":[189],"effective":[192,241],"treatment":[194],"derive":[197],"potential.":[199],"The":[200,235],"describes":[203],"atom\u2013water":[206,231],"accurately":[209],"conventional":[211],"potentials":[212],"by":[213],"considering":[214],"dependence":[216],"degree":[219],"accessibility":[222,239],"atoms":[225],"well":[227],"distances":[232],"orientations.":[234],"introduction":[236],"allows":[240],"consideration":[242],"competing":[244],"nonspecific":[245],"intraprotein":[248],"interactions.":[249],"When":[250],"tested":[251],"high-resolution":[253],"crystal":[255],"structures,":[256],"this":[257,282],"could":[259],"recover":[260],"similar":[261],"larger":[263],"fractions":[264],"crystallographic":[266],"180":[268],"times":[269],"faster":[270],"sophisticated":[273],"theory,":[276],"3D-RISM.":[277],"A":[278],"web":[279],"service":[280],"freely":[287],"available":[288],"http://galaxy.seoklab.org/wkgb.":[290]},"abstract_inverted_index_v3":null,"cited_by_api_url":"https://api.openalex.org/works?filter=cites:W3159672290","counts_by_year":[{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":2}],"updated_date":"2025-04-30T18:50:16.332305","created_date":"2021-05-10"}