{"id":"https://openalex.org/W2111481982","doi":"https://doi.org/10.1002/(sici)1096-987x(199602)17:3<273::aid-jcc2>3.0.co;2-s","title":"Comparative study of free energies of solvation of phenylimidazole inhibitors of cytochrome P450cam by free energy simulation, AMSOL, and Poisson Boltzmann methods","display_name":"Comparative study of free energies of solvation of phenylimidazole inhibitors of cytochrome P450cam by free energy simulation, AMSOL, and Poisson Boltzmann methods","publication_year":1996,"publication_date":"1996-02-01","ids":{"openalex":"https://openalex.org/W2111481982","doi":"https://doi.org/10.1002/(sici)1096-987x(199602)17:3<273::aid-jcc2>3.0.co;2-s","mag":"2111481982"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199602)17:3<273::aid-jcc2>3.0.co;2-s","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199602)17:3<273::aid-jcc2>3.0.co;2-s","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/A5060576703","display_name":"Dan Harris","orcid":null},"institutions":[{"id":"https://openalex.org/I4210165362","display_name":"Molecular Research Institute","ror":"https://ror.org/05n629g02","country_code":"US","type":"facility","lineage":["https://openalex.org/I4210165362"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Dan Harris","raw_affiliation_strings":["Molecular Research Institute, 845 Page Mill Road, Palo Alto, California 94304"],"affiliations":[{"raw_affiliation_string":"Molecular Research Institute, 845 Page Mill Road, Palo Alto, California 94304","institution_ids":["https://openalex.org/I4210165362"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5111963626","display_name":"Gilda H. Loew","orcid":null},"institutions":[{"id":"https://openalex.org/I4210165362","display_name":"Molecular Research Institute","ror":"https://ror.org/05n629g02","country_code":"US","type":"facility","lineage":["https://openalex.org/I4210165362"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Gilda Loew","raw_affiliation_strings":["Molecular Research Institute, 845 Page Mill Road, Palo Alto, California 94304"],"affiliations":[{"raw_affiliation_string":"Molecular Research Institute, 845 Page Mill Road, Palo Alto, California 94304","institution_ids":["https://openalex.org/I4210165362"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5060576703"],"corresponding_institution_ids":["https://openalex.org/I4210165362"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":3.0352,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.91844679,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":null,"biblio":{"volume":"17","issue":"3","first_page":"273","last_page":"288"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"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":0.9994999766349792,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9979000091552734,"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/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.995199978351593,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.9092310667037964},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.8764376044273376},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5808627009391785},{"id":"https://openalex.org/keywords/thermodynamic-integration","display_name":"Thermodynamic integration","score":0.49309632182121277},{"id":"https://openalex.org/keywords/gibbs-free-energy","display_name":"Gibbs free energy","score":0.47659748792648315},{"id":"https://openalex.org/keywords/binding-energy","display_name":"Binding energy","score":0.42904573678970337},{"id":"https://openalex.org/keywords/poisson\u2013boltzmann-equation","display_name":"Poisson\u2013Boltzmann equation","score":0.4113946557044983},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.324601411819458},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.32126283645629883},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.311140239238739},{"id":"https://openalex.org/keywords/solvent","display_name":"Solvent","score":0.18928155303001404},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.14999231696128845},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.1282554268836975},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.06760933995246887}],"concepts":[{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.9092310667037964},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8764376044273376},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5808627009391785},{"id":"https://openalex.org/C141780669","wikidata":"https://www.wikidata.org/wiki/Q7783161","display_name":"Thermodynamic integration","level":3,"score":0.49309632182121277},{"id":"https://openalex.org/C146477669","wikidata":"https://www.wikidata.org/wiki/Q334631","display_name":"Gibbs free energy","level":2,"score":0.47659748792648315},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.42904573678970337},{"id":"https://openalex.org/C109757611","wikidata":"https://www.wikidata.org/wiki/Q901009","display_name":"Poisson\u2013Boltzmann equation","level":3,"score":0.4113946557044983},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.324601411819458},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.32126283645629883},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.311140239238739},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.18928155303001404},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.14999231696128845},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.1282554268836975},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.06760933995246887},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199602)17:3<273::aid-jcc2>3.0.co;2-s","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199602)17:3<273::aid-jcc2>3.0.co;2-s","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":[{"display_name":"Affordable and clean energy","score":0.8999999761581421,"id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":12,"referenced_works":["https://openalex.org/W1990128477","https://openalex.org/W1992378478","https://openalex.org/W1998554747","https://openalex.org/W2032139608","https://openalex.org/W2032555132","https://openalex.org/W2041560550","https://openalex.org/W2043429268","https://openalex.org/W2052099075","https://openalex.org/W2071388610","https://openalex.org/W2087021686","https://openalex.org/W2143129788","https://openalex.org/W2151334055"],"related_works":["https://openalex.org/W3190044890","https://openalex.org/W2093806820","https://openalex.org/W2152292726","https://openalex.org/W3175840220","https://openalex.org/W2048135294","https://openalex.org/W2047878287","https://openalex.org/W2802312828","https://openalex.org/W2000367953","https://openalex.org/W2081580623","https://openalex.org/W2111481982"],"abstract_inverted_index":{"Free":[0],"energies":[1,74,98,149,160,196,213,259],"of":[2,4,7,27,48,50,59,75,79,137,147,150,152,161,165,180,190,197,199,207,210,214,216,235,254,260],"solvation":[3,60,76,96,151,257],"phenylimidazole":[5],"inhibitors":[6,81,164,202,219],"cytochrome":[8],"P450cam":[9],"were":[10,30],"determined":[11],"using":[12,125],"(1)":[13,32],"free":[14,55,61,73,91,97,102,129,148,159,195,212,258],"energy":[15,56,62,103,130],"simulation,":[16],"(2)":[17,43],"AMSOL-SM2":[18,106],"semiempirical":[19],"methods,":[20,42],"and":[21,64,105,116,170,185,227,237],"(3)":[22,65],"Poisson-Boltzmann":[23,126],"methods.":[24],"The":[25,128,156,205],"goals":[26],"this":[28],"study":[29],"threefold:":[31],"to":[33,44,66,68,203],"compare":[34],"the":[35,39,46,101,112,135,153,162,191,194,208,211,222,232,243,255],"results":[36,110,123],"obtained":[37,99,124],"from":[38,100,122],"three":[40,78,163,201,218],"different":[41],"investigate":[45,67],"effect":[47,143],"inclusion":[49],"intraperturbed":[51,138],"group":[52,139,230],"interactions":[53,140],"on":[54,144],"simulation":[57,131],"estimates":[58],"differences,":[63],"what":[69],"extent":[70],"differences":[71,86,192],"in":[72,87,193,231,242],"among":[77],"these":[80,200,217],"could":[82,186],"account":[83,187],"for":[84,188],"observed":[85],"their":[88,181],"enzyme":[89,174],"binding":[90,183,198],"energies.":[92],"In":[93],"general,":[94],"relative":[95,157,256],"simulations":[104],"methods":[107],"give":[108],"comparable":[109],"(i.e.,":[111],"same":[113],"rank":[114,145],"ordering":[115],"similar":[117],"quantitative":[118],"results,":[119],"differing":[120],"significantly":[121],"methods).":[127],"studies":[132],"suggest":[133],"that":[134,179,239],"neglect":[136],"had":[141],"little":[142],"order":[146],"polar":[154],"phenylimidazoles.":[155],"desolvation":[158],"P450cam\u20141-phenylimidazole":[166],"(1-PI),":[167],"2-phenylimidazole":[168],"(2-PI),":[169],"4-phenylimidazole":[171,238,261],"(4-PI)\u2014with":[172],"known":[173,182],"bound":[175],"X-ray":[176],"structures":[177],"parallel":[178],"affinities":[184],"most":[189],"P450cam.":[204],"origin":[206],"difference":[209],"solution":[215],"is":[220,240,248],"primarily":[221],"additional":[223],"interaction":[224],"between":[225],"solvent":[226],"N(SINGLE":[228,270],"BOND)H":[229,271],"imidazole":[233],"ring":[234],"2-":[236],"absent":[241],"1-phenylimidazole":[244],"isomer.":[245],"This":[246],"hypothesis":[247],"substantiated":[249],"by":[250,275],"a":[251],"second":[252],"comparison":[253],"with":[262],"its":[263],"methylated":[264],"derivative,":[265],"3-methyl-4-phenylimidazole,":[266],"also":[267],"lacking":[268],"an":[269],"group.":[272],"\u00a9":[273],"1996":[274],"John":[276],"Wiley":[277],"&":[278],"Sons,":[279],"Inc.":[280]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
