{"id":"https://openalex.org/W2005251472","doi":"https://doi.org/10.1021/jp0223105","title":"The Effects of Internal Water Molecules on the Structure and Dynamics of Chymotrypsin Inhibitor 2","display_name":"The Effects of Internal Water Molecules on the Structure and Dynamics of Chymotrypsin Inhibitor 2","publication_year":2003,"publication_date":"2003-01-16","ids":{"openalex":"https://openalex.org/W2005251472","doi":"https://doi.org/10.1021/jp0223105","mag":"2005251472"},"language":"en","primary_location":{"id":"doi:10.1021/jp0223105","doi":"https://doi.org/10.1021/jp0223105","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp0223105","pdf_url":null,"source":{"id":"https://openalex.org/S185621672","display_name":"The Journal of Physical Chemistry B","issn_l":"1520-5207","issn":["1520-5207","1520-6106"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-140","russia-white-list-2","vabb-shw"],"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":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry B","raw_type":"journal-article"},"volume":null,"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/A5049714411","display_name":"Hongxing Lei","orcid":"https://orcid.org/0000-0003-0496-0386","observed_orcids":["https://orcid.org/0000-0003-0496-0386"]},"institutions":[{"id":"https://openalex.org/I189590672","display_name":"Kansas State University","ror":"https://ror.org/05p1j8758","country_code":"US","type":"education","lineage":["https://openalex.org/I189590672"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Hongxing Lei","raw_affiliation_strings":["Department of Biochemistry, Kansas State University, Manhattan, Kansas 66506-3702"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biochemistry, Kansas State University, Manhattan, Kansas 66506-3702","institution_ids":["https://openalex.org/I189590672"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5091673051","display_name":"Paul E. Smith","orcid":"https://orcid.org/0000-0002-5565-3274","observed_orcids":["https://orcid.org/0000-0002-5565-3274"]},"institutions":[{"id":"https://openalex.org/I189590672","display_name":"Kansas State University","ror":"https://ror.org/05p1j8758","country_code":"US","type":"education","lineage":["https://openalex.org/I189590672"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Paul E. Smith","raw_affiliation_strings":["Department of Biochemistry, Kansas State University, Manhattan, Kansas 66506-3702"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biochemistry, Kansas State University, Manhattan, Kansas 66506-3702","institution_ids":["https://openalex.org/I189590672"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5091673051"],"corresponding_institution_ids":["https://openalex.org/I189590672"],"apc_list":null,"apc_paid":null,"fwci":0.2309,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.49554883,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":93,"max":96},"biblio":{"volume":"107","issue":"6","first_page":"1395","last_page":"1402"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9990000128746033,"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":0.9990000128746033,"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":0.0003000000142492354,"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/T10620","display_name":"Protease and Inhibitor Mechanisms","score":0.00019999999494757503,"subfield":{"id":"https://openalex.org/subfields/1306","display_name":"Cancer Research"},"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"}}],"keywords":[{"id":"https://openalex.org/keywords/chymotrypsin-inhibitor-2","display_name":"chymotrypsin inhibitor 2","score":0.9729999899864197},{"id":"https://openalex.org/keywords/internal-water-molecules","display_name":"internal water molecules","score":0.9190000295639038},{"id":"https://openalex.org/keywords/serine-protease-inhibitors","display_name":"serine protease inhibitors","score":0.8370000123977661},{"id":"https://openalex.org/keywords/loop-dynamics","display_name":"loop dynamics","score":0.5989999771118164},{"id":"https://openalex.org/keywords/order-parameter","display_name":"order parameter","score":0.5080000162124634},{"id":"https://openalex.org/keywords/hydrophobic-clusters","display_name":"hydrophobic clusters","score":0.7160000205039978},{"id":"https://openalex.org/keywords/hydration-sites","display_name":"hydration sites","score":0.5210000276565552},{"id":"https://openalex.org/keywords/protein-structure-stability","display_name":"protein structure stability","score":0.44999998807907104},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.460999995470047},{"id":"https://openalex.org/keywords/nmr-structure","display_name":"NMR structure","score":0.42500001192092896}],"concepts":[{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7362967729568481},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.685670793056488},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6783581376075745},{"id":"https://openalex.org/C184670325","wikidata":"https://www.wikidata.org/wiki/Q512604","display_name":"Loop (graph theory)","level":2,"score":0.5165780782699585},{"id":"https://openalex.org/C164866538","wikidata":"https://www.wikidata.org/wiki/Q367351","display_name":"Cluster (spacecraft)","level":2,"score":0.4786430597305298},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.47795677185058594},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.45661988854408264},{"id":"https://openalex.org/C2778401398","wikidata":"https://www.wikidata.org/wiki/Q383836","display_name":"Chymotrypsin","level":4,"score":0.44361501932144165},{"id":"https://openalex.org/C66974803","wikidata":"https://www.wikidata.org/wiki/Q10359898","display_name":"Nuclear magnetic resonance spectroscopy","level":2,"score":0.41844603419303894},{"id":"https://openalex.org/C2778965386","wikidata":"https://www.wikidata.org/wiki/Q420068","display_name":"Serpin","level":3,"score":0.4166853725910187},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.2929428219795227},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.28483080863952637},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.09282422065734863},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.07350412011146545},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.0},{"id":"https://openalex.org/C2780340462","wikidata":"https://www.wikidata.org/wiki/Q127450","display_name":"Trypsin","level":3,"score":0.0},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/jp0223105","doi":"https://doi.org/10.1021/jp0223105","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp0223105","pdf_url":null,"source":{"id":"https://openalex.org/S185621672","display_name":"The Journal of Physical Chemistry B","issn_l":"1520-5207","issn":["1520-5207","1520-6106"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-140","russia-white-list-2","vabb-shw"],"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":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry B","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"sustainable_development_goals_aurora":[{"score":0.8500000238418579,"display_name":"Clean water and sanitation","id":"https://metadata.un.org/sdg/6"}],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":55,"referenced_works":["https://openalex.org/W25081486","https://openalex.org/W166455954","https://openalex.org/W1516989687","https://openalex.org/W1935237622","https://openalex.org/W1965695591","https://openalex.org/W1968952793","https://openalex.org/W1972604602","https://openalex.org/W1973555184","https://openalex.org/W1973702310","https://openalex.org/W1975270005","https://openalex.org/W1975340554","https://openalex.org/W1977428203","https://openalex.org/W1978033776","https://openalex.org/W1978580506","https://openalex.org/W1979771230","https://openalex.org/W1980847419","https://openalex.org/W1983602303","https://openalex.org/W1994348324","https://openalex.org/W1996138414","https://openalex.org/W2006659416","https://openalex.org/W2009169408","https://openalex.org/W2009348996","https://openalex.org/W2020737007","https://openalex.org/W2023972651","https://openalex.org/W2025717854","https://openalex.org/W2026709730","https://openalex.org/W2027154929","https://openalex.org/W2030921483","https://openalex.org/W2032645389","https://openalex.org/W2034013879","https://openalex.org/W2038170326","https://openalex.org/W2049475242","https://openalex.org/W2050644843","https://openalex.org/W2050753117","https://openalex.org/W2053590485","https://openalex.org/W2057293385","https://openalex.org/W2067051080","https://openalex.org/W2070606233","https://openalex.org/W2071545816","https://openalex.org/W2082312460","https://openalex.org/W2082853433","https://openalex.org/W2094290350","https://openalex.org/W2100861557","https://openalex.org/W2103734924","https://openalex.org/W2105763429","https://openalex.org/W2106140689","https://openalex.org/W2106169032","https://openalex.org/W2113301225","https://openalex.org/W2124542215","https://openalex.org/W2125938217","https://openalex.org/W2132249517","https://openalex.org/W2140422547","https://openalex.org/W2160014344","https://openalex.org/W2163430576","https://openalex.org/W2274240652"],"related_works":["https://openalex.org/W2138646489","https://openalex.org/W7095680087","https://openalex.org/W2006613680","https://openalex.org/W2913214162","https://openalex.org/W1993360576","https://openalex.org/W2274240652","https://openalex.org/W1990942442","https://openalex.org/W2050383170","https://openalex.org/W2082312460","https://openalex.org/W4388968821"],"abstract_inverted_index":{"Chymotrypsin":[0],"Inhibitor":[1],"2":[2],"(CI2)":[3],"is":[4,45,176,196],"a":[5,17,46,142,179,199,239],"small":[6],"inhibitor":[7,29],"that":[8,31],"blocks":[9],"the":[10,21,32,49,56,59,72,82,85,91,94,99,114,133,166,173,187,193,204,217,224,232,243,253,257,261,273,276,287],"action":[11],"of":[12,27,48,58,84,93,101,111,119,172,192,219,231,251,265,275],"serine":[13],"proteases":[14],"by":[15,165,178,198],"positioning":[16],"reactive":[18,33,86,174,258,277],"loop":[19,34,60,103,175,288],"in":[20,61,71,76,154,249],"protease":[22],"active":[23],"site.":[24],"NMR":[25,136,168,207],"studies":[26],"this":[28,102],"indicate":[30],"residues":[35],"are":[36,69,282],"quite":[37],"rigid":[38],"(high":[39],"order":[40,152,169],"parameters)":[41],"and":[42,98,135,183,206,256],"yet":[43],"there":[44],"shortage":[47],"required":[50],"NOE":[51],"data":[52],"to":[53,132,141,216,237,268],"fully":[54],"describe":[55],"structure":[57,80,274],"solution.":[62],"In":[63],"addition,":[64],"four":[65],"internal":[66,95,220,233,262],"water":[67,96,221,234,263],"molecules":[68,97,222,235,264],"observed":[70],"crystal":[73],"structure,":[74],"resulting":[75],"an":[77],"irregular":[78,245],"sheet":[79,246],"linking":[81],"ends":[83],"loop.":[87,259],"To":[88],"further":[89],"understand":[90],"role":[92],"nature":[100],"region,":[104],"we":[105],"have":[106],"performed":[107,124,228],"molecular":[108],"dynamics":[109],"simulations":[110,139],"CI2":[112,266],"using":[113],"GROMOS":[115],"force":[116],"field.":[117],"Simulations":[118],"10":[120],"ns":[121],"each":[122],"were":[123],"starting":[125],"from":[126,203,286],"two":[127,244],"different":[128],"initial":[129],"conformations":[130],"corresponding":[131],"X-ray":[134,205],"structures.":[137,209],"Both":[138],"converged":[140],"common":[143],"structure.":[144],"All":[145],"secondary":[146],"structural":[147],"elements":[148],"remained":[149],"intact":[150],"with":[151,156,229],"parameters":[153],"agreement":[155],"experiment.":[157],"Loop":[158],"regions":[159],"displayed":[160],"larger":[161],"fluctuations":[162],"than":[163],"described":[164],"experimental":[167],"parameters.":[170],"One-half":[171],"supported":[177,197],"hydrophilic":[180],"arginine":[181],"cluster":[182,255],"was":[184],"stable":[185],"during":[186,223],"simulations.":[188],"The":[189],"second":[190],"half":[191],"loop,":[194,278],"which":[195],"hydrophobic":[200,254],"cluster,":[201],"deviated":[202],"derived":[208],"This":[210],"difference":[211],"could":[212],"be":[213,269],"directly":[214],"traced":[215],"loss":[218],"simulation.":[225],"A":[226],"simulation":[227],"one":[230],"restrained":[236],"occupy":[238],"hydration":[240],"site":[241],"between":[242],"strands":[247],"resulted":[248],"stability":[250],"both":[252],"Hence,":[260],"appear":[267],"essential":[270],"for":[271],"maintaining":[272],"even":[279],"though":[280],"they":[281],"spatially":[283],"well":[284],"removed":[285],"itself.":[289]},"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2016-06-24T00:00:00"}
