{"id":"https://openalex.org/W2997294269","doi":null,"title":"QM/MM MD Simulations Selective ZF Proteins and Molecular Docking Studies with Reducible Sulfur and Selenium Compounds","display_name":"QM/MM MD Simulations Selective ZF Proteins and Molecular Docking Studies with Reducible Sulfur and Selenium Compounds","publication_year":2019,"publication_date":"2019-01-01","ids":{"openalex":"https://openalex.org/W2997294269","mag":"2997294269"},"language":"en","primary_location":{"id":"pmh:oai:digitalcommons.odu.edu:sciences_achievement-1006","doi":null,"is_oa":false,"landing_page_url":"https://digitalcommons.odu.edu/sciences_achievement/7","pdf_url":null,"source":{"id":"https://openalex.org/S4377196314","display_name":"ODU Digital Commons (Old Dominion University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I81365321","host_organization_name":"Old Dominion University","host_organization_lineage":["https://openalex.org/I81365321"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"College of Sciences Posters","raw_type":"text"},"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/A5040547933","display_name":"Ana Dreab","orcid":"https://orcid.org/0000-0002-7836-247X","observed_orcids":["https://orcid.org/0000-0002-7836-247X"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Ana Dreab","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031773022","display_name":"Patricia B. Lutz","orcid":"https://orcid.org/0009-0008-8754-5279","observed_orcids":["https://orcid.org/0009-0008-8754-5279"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Patricia B. Lutz","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5043833849","display_name":"Craig A. Bayse","orcid":"https://orcid.org/0000-0002-3490-576X","observed_orcids":["https://orcid.org/0000-0002-3490-576X"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Craig A. Bayse","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.12937312,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.36329999566078186,"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":0.36329999566078186,"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/T11931","display_name":"Organoselenium and organotellurium chemistry","score":0.29030001163482666,"subfield":{"id":"https://openalex.org/subfields/3005","display_name":"Toxicology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.05999999865889549,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/zinc-finger","display_name":"zinc finger","score":0.7820000052452087},{"id":"https://openalex.org/keywords/ebselen","display_name":"ebselen","score":0.8389999866485596},{"id":"https://openalex.org/keywords/dithiones","display_name":"dithiones","score":0.9760000109672546},{"id":"https://openalex.org/keywords/metallothionein","display_name":"metallothionein","score":0.6859999895095825},{"id":"https://openalex.org/keywords/tfiiia","display_name":"TFIIIA","score":0.6370000243186951},{"id":"https://openalex.org/keywords/5s-rrna","display_name":"5S rRNA","score":0.8709999918937683},{"id":"https://openalex.org/keywords/protein-oxidation","display_name":"protein oxidation","score":0.4099999964237213},{"id":"https://openalex.org/keywords/qm-mm-calculations","display_name":"QM/MM calculations","score":0.5910000205039978},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.9670000076293945},{"id":"https://openalex.org/keywords/solvent-accessibility","display_name":"solvent accessibility","score":0.5249999761581421},{"id":"https://openalex.org/keywords/electrophilic-attack","display_name":"electrophilic attack","score":0.492000013589859}],"concepts":[{"id":"https://openalex.org/C553756173","wikidata":"https://www.wikidata.org/wiki/Q876","display_name":"Selenium","level":2,"score":0.8178458213806152},{"id":"https://openalex.org/C518881349","wikidata":"https://www.wikidata.org/wiki/Q682","display_name":"Sulfur","level":2,"score":0.6467949151992798},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5765168070793152},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5601154565811157},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3335871696472168},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.15467602014541626},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.09316760301589966},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","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}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:digitalcommons.odu.edu:sciences_achievement-1006","doi":null,"is_oa":false,"landing_page_url":"https://digitalcommons.odu.edu/sciences_achievement/7","pdf_url":null,"source":{"id":"https://openalex.org/S4377196314","display_name":"ODU Digital Commons (Old Dominion University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I81365321","host_organization_name":"Old Dominion University","host_organization_lineage":["https://openalex.org/I81365321"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"College of Sciences Posters","raw_type":"text"},{"id":"mag:2997294269","doi":null,"is_oa":false,"landing_page_url":"https://digitalcommons.odu.edu/sciences_achievement/7/","pdf_url":null,"source":null,"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"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":0,"referenced_works":[],"related_works":["https://openalex.org/W2233103841","https://openalex.org/W2324962299","https://openalex.org/W1987808124","https://openalex.org/W1701555181","https://openalex.org/W2315318377","https://openalex.org/W2319273199","https://openalex.org/W4389173055","https://openalex.org/W2143346650","https://openalex.org/W6964615861","https://openalex.org/W2039079135"],"abstract_inverted_index":{"Reducible":[0],"sulfur":[1,97],"and":[2,16,28,34,53,57,66,74,78,101,116,125],"selenium":[3],"(r-S/Se)":[4],"compounds":[5],"eject":[6],"Zn2+":[7,19,92],"from":[8,94],"zinc-sulfur":[9],"proteins":[10],"such":[11,49],"as":[12,50],"zinc":[13],"fingers":[14],"(ZFs)":[15],"metalothionein.":[17],"The":[18,60,151],"ejection":[20],"leads":[21],"to":[22,45,72,137,169],"the":[23,26,32,36,82,86,89,114,117,120,123,126,139,144,147,156,165,172,188],"loss":[24,37],"of":[25,31,38,81,91,99,108,119,129,146,171,175,178,192],"tertiary":[27],"quaternary":[29],"structure":[30],"protein":[33,58],"therefore":[35],"its":[39],"functions.":[40],"Zn-S":[41,173],"centers":[42,174],"are":[43,103,135,153],"important":[44],"different":[46],"biological":[47],"processes":[48],"DNA":[51],"transcription":[52,179],"repair,":[54],"biochemical":[55],"recognition":[56],"regulation.":[59],"underlying":[61],"mechanism":[62,90],"is":[63,70],"poorly":[64],"understood":[65],"a":[67,106,176],"fully":[68],"characterization":[69],"required":[71],"design":[73],"use":[75],"specific":[76],"sulfur-":[77],"selenium-based":[79],"inhibitors":[80],"therapeutic":[83],"potential.":[84],"In":[85,161],"current":[87],"work,":[88],"release":[93],"ZFs":[95],"by":[96],"analog":[98],"ebselen":[100],"dithiones":[102],"explored":[104],"through":[105],"series":[107],"QM/MM":[109],"studies":[110],"that":[111,182],"addresses":[112],"both":[113],"energetics":[115],"sterics":[118],"interactions.":[121],"Both":[122],"charge":[124],"solvent":[127],"accessibility":[128],"all":[130],"ZF":[131,185],"Cys":[132],"S":[133],"atoms":[134],"calculated":[136],"determine":[138],"most":[140],"favorable":[141],"site":[142],"for":[143],"attack":[145],"electrophilic":[148],"r-S/Se":[149],"compound.":[150],"results":[152],"compared":[154],"with":[155],"experimental":[157],"data,":[158],"when":[159],"available.":[160],"addition,":[162],"we":[163],"investigate":[164],"structural":[166],"changes":[167],"due":[168],"oxidation":[170],"fragment":[177],"factor":[180],"TFIIIA":[181],"contains":[183],"three":[184],"domains":[186],"in":[187],"presence":[189],"or":[190],"absence":[191],"5S":[193],"RNA.":[194]},"counts_by_year":[],"updated_date":"2026-09-21T07:43:02.447757","created_date":"2020-01-10T00:00:00"}