{"id":"https://openalex.org/W2119279000","doi":"https://doi.org/10.1002/(sici)1096-987x(199705)18:7<888::aid-jcc3>3.0.co;2-n","title":"Brownian dynamics simulations of the reactions of hydrated electrons with components of DNAs and a DNA double-helix","display_name":"Brownian dynamics simulations of the reactions of hydrated electrons with components of DNAs and a DNA double-helix","publication_year":1997,"publication_date":"1997-05-01","ids":{"openalex":"https://openalex.org/W2119279000","doi":"https://doi.org/10.1002/(sici)1096-987x(199705)18:7<888::aid-jcc3>3.0.co;2-n","mag":"2119279000"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199705)18:7<888::aid-jcc3>3.0.co;2-n","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199705)18:7<888::aid-jcc3>3.0.co;2-n","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/A5065342929","display_name":"Arnaud J. A. Soirat","orcid":null},"institutions":[{"id":"https://openalex.org/I174216632","display_name":"City University of New York","ror":"https://ror.org/00453a208","country_code":"US","type":"education","lineage":["https://openalex.org/I174216632"]},{"id":"https://openalex.org/I98704320","display_name":"Icahn School of Medicine at Mount Sinai","ror":"https://ror.org/04a9tmd77","country_code":"US","type":"education","lineage":["https://openalex.org/I1320796813","https://openalex.org/I98704320"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Arnaud J. A. Soirat","raw_affiliation_strings":["Department of Physiology and Biophysics, Mount Sinai School of Medicine of The City University of New York, New York, New York 10029"],"affiliations":[{"raw_affiliation_string":"Department of Physiology and Biophysics, Mount Sinai School of Medicine of The City University of New York, New York, New York 10029","institution_ids":["https://openalex.org/I98704320","https://openalex.org/I174216632"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084901506","display_name":"Chung F. Wong","orcid":"https://orcid.org/0000-0001-7782-4612"},"institutions":[{"id":"https://openalex.org/I98704320","display_name":"Icahn School of Medicine at Mount Sinai","ror":"https://ror.org/04a9tmd77","country_code":"US","type":"education","lineage":["https://openalex.org/I1320796813","https://openalex.org/I98704320"]},{"id":"https://openalex.org/I174216632","display_name":"City University of New York","ror":"https://ror.org/00453a208","country_code":"US","type":"education","lineage":["https://openalex.org/I174216632"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Chung F. Wong","raw_affiliation_strings":["Department of Physiology and Biophysics, Mount Sinai School of Medicine of The City University of New York, New York, New York 10029"],"affiliations":[{"raw_affiliation_string":"Department of Physiology and Biophysics, Mount Sinai School of Medicine of The City University of New York, New York, New York 10029","institution_ids":["https://openalex.org/I98704320","https://openalex.org/I174216632"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109900829","display_name":"Roman Osman","orcid":null},"institutions":[{"id":"https://openalex.org/I98704320","display_name":"Icahn School of Medicine at Mount Sinai","ror":"https://ror.org/04a9tmd77","country_code":"US","type":"education","lineage":["https://openalex.org/I1320796813","https://openalex.org/I98704320"]},{"id":"https://openalex.org/I174216632","display_name":"City University of New York","ror":"https://ror.org/00453a208","country_code":"US","type":"education","lineage":["https://openalex.org/I174216632"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Roman Osman","raw_affiliation_strings":["Department of Physiology and Biophysics, Mount Sinai School of Medicine of The City University of New York, New York, New York 10029"],"affiliations":[{"raw_affiliation_string":"Department of Physiology and Biophysics, Mount Sinai School of Medicine of The City University of New York, New York, New York 10029","institution_ids":["https://openalex.org/I98704320","https://openalex.org/I174216632"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5014370221","display_name":"Harel Weinstein","orcid":"https://orcid.org/0000-0003-3473-9818"},"institutions":[{"id":"https://openalex.org/I98704320","display_name":"Icahn School of Medicine at Mount Sinai","ror":"https://ror.org/04a9tmd77","country_code":"US","type":"education","lineage":["https://openalex.org/I1320796813","https://openalex.org/I98704320"]},{"id":"https://openalex.org/I174216632","display_name":"City University of New York","ror":"https://ror.org/00453a208","country_code":"US","type":"education","lineage":["https://openalex.org/I174216632"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Harel Weinstein","raw_affiliation_strings":["Department of Physiology and Biophysics, Mount Sinai School of Medicine of The City University of New York, New York, New York 10029"],"affiliations":[{"raw_affiliation_string":"Department of Physiology and Biophysics, Mount Sinai School of Medicine of The City University of New York, New York, New York 10029","institution_ids":["https://openalex.org/I98704320","https://openalex.org/I174216632"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5084901506"],"corresponding_institution_ids":["https://openalex.org/I174216632","https://openalex.org/I98704320"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.12029652,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"18","issue":"7","first_page":"888","last_page":"901"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10432","display_name":"DNA and Nucleic Acid Chemistry","score":0.9998999834060669,"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/T10432","display_name":"DNA and Nucleic Acid Chemistry","score":0.9998999834060669,"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/T10207","display_name":"Advanced biosensing and bioanalysis techniques","score":0.9962000250816345,"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/T10725","display_name":"RNA Interference and Gene Delivery","score":0.989300012588501,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/thymine","display_name":"Thymine","score":0.7825602293014526},{"id":"https://openalex.org/keywords/reactivity","display_name":"Reactivity (psychology)","score":0.7614201903343201},{"id":"https://openalex.org/keywords/brownian-dynamics","display_name":"Brownian dynamics","score":0.6949586868286133},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6834539175033569},{"id":"https://openalex.org/keywords/helix","display_name":"Helix (gastropod)","score":0.6020666360855103},{"id":"https://openalex.org/keywords/electron","display_name":"Electron","score":0.5671878457069397},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5602209568023682},{"id":"https://openalex.org/keywords/solvated-electron","display_name":"Solvated electron","score":0.551744282245636},{"id":"https://openalex.org/keywords/reaction-rate-constant","display_name":"Reaction rate constant","score":0.5382843017578125},{"id":"https://openalex.org/keywords/dna","display_name":"DNA","score":0.507225513458252},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.45476797223091125},{"id":"https://openalex.org/keywords/base-pair","display_name":"Base pair","score":0.42096078395843506},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3709278702735901},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.3257634937763214},{"id":"https://openalex.org/keywords/brownian-motion","display_name":"Brownian motion","score":0.29223740100860596},{"id":"https://openalex.org/keywords/radiolysis","display_name":"Radiolysis","score":0.26581108570098877},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.2348777949810028},{"id":"https://openalex.org/keywords/kinetics","display_name":"Kinetics","score":0.21690359711647034},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2164061963558197},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.08280795812606812}],"concepts":[{"id":"https://openalex.org/C2776858809","wikidata":"https://www.wikidata.org/wiki/Q171973","display_name":"Thymine","level":3,"score":0.7825602293014526},{"id":"https://openalex.org/C2776910235","wikidata":"https://www.wikidata.org/wiki/Q18574","display_name":"Reactivity (psychology)","level":3,"score":0.7614201903343201},{"id":"https://openalex.org/C130603088","wikidata":"https://www.wikidata.org/wiki/Q4976526","display_name":"Brownian dynamics","level":3,"score":0.6949586868286133},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6834539175033569},{"id":"https://openalex.org/C2778530040","wikidata":"https://www.wikidata.org/wiki/Q1937315","display_name":"Helix (gastropod)","level":3,"score":0.6020666360855103},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.5671878457069397},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5602209568023682},{"id":"https://openalex.org/C42296456","wikidata":"https://www.wikidata.org/wiki/Q901106","display_name":"Solvated electron","level":4,"score":0.551744282245636},{"id":"https://openalex.org/C93391505","wikidata":"https://www.wikidata.org/wiki/Q658700","display_name":"Reaction rate constant","level":3,"score":0.5382843017578125},{"id":"https://openalex.org/C552990157","wikidata":"https://www.wikidata.org/wiki/Q7430","display_name":"DNA","level":2,"score":0.507225513458252},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.45476797223091125},{"id":"https://openalex.org/C185581394","wikidata":"https://www.wikidata.org/wiki/Q145911","display_name":"Base pair","level":3,"score":0.42096078395843506},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3709278702735901},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3257634937763214},{"id":"https://openalex.org/C112401455","wikidata":"https://www.wikidata.org/wiki/Q178036","display_name":"Brownian motion","level":2,"score":0.29223740100860596},{"id":"https://openalex.org/C66887884","wikidata":"https://www.wikidata.org/wiki/Q2126498","display_name":"Radiolysis","level":3,"score":0.26581108570098877},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.2348777949810028},{"id":"https://openalex.org/C148898269","wikidata":"https://www.wikidata.org/wiki/Q1108792","display_name":"Kinetics","level":2,"score":0.21690359711647034},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2164061963558197},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.08280795812606812},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.0},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C2779965526","wikidata":"https://www.wikidata.org/wiki/Q308841","display_name":"Snail","level":2,"score":0.0},{"id":"https://openalex.org/C204787440","wikidata":"https://www.wikidata.org/wiki/Q188504","display_name":"Alternative medicine","level":2,"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/C18903297","wikidata":"https://www.wikidata.org/wiki/Q7150","display_name":"Ecology","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}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199705)18:7<888::aid-jcc3>3.0.co;2-n","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199705)18:7<888::aid-jcc3>3.0.co;2-n","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":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":37,"referenced_works":["https://openalex.org/W63427406","https://openalex.org/W121468436","https://openalex.org/W1520315220","https://openalex.org/W1597737982","https://openalex.org/W1972454480","https://openalex.org/W1973460237","https://openalex.org/W1978819260","https://openalex.org/W1979046104","https://openalex.org/W1979234818","https://openalex.org/W1979867411","https://openalex.org/W1981912201","https://openalex.org/W1989732138","https://openalex.org/W1989925383","https://openalex.org/W1998208404","https://openalex.org/W2002867873","https://openalex.org/W2019173788","https://openalex.org/W2026615199","https://openalex.org/W2032518125","https://openalex.org/W2034967479","https://openalex.org/W2039665613","https://openalex.org/W2077856282","https://openalex.org/W2080521375","https://openalex.org/W2083945684","https://openalex.org/W2091830940","https://openalex.org/W2125323855","https://openalex.org/W2127116852","https://openalex.org/W2138061104","https://openalex.org/W2162166182","https://openalex.org/W2177655263","https://openalex.org/W2197178232","https://openalex.org/W2197255216","https://openalex.org/W2200865605","https://openalex.org/W2204293707","https://openalex.org/W2213525005","https://openalex.org/W2470529632","https://openalex.org/W2484923399","https://openalex.org/W4254947509"],"related_works":["https://openalex.org/W2065438617","https://openalex.org/W2092274868","https://openalex.org/W2083147353","https://openalex.org/W1522051322","https://openalex.org/W2334793717","https://openalex.org/W2093762159","https://openalex.org/W2167187551","https://openalex.org/W2131783930","https://openalex.org/W2063982681","https://openalex.org/W2004828919"],"abstract_inverted_index":{"As":[0],"a":[1,33,66],"first":[2,44],"step":[3],"toward":[4],"developing":[5],"simulation":[6,59,71],"models":[7],"for":[8,75],"studying":[9],"the":[10,27,48,63,76,88,108,112,121,125,130,133,137,145,152,161,165,169,173,176,179,183,189,195],"indirect":[11],"mechanism":[12],"of":[13,29,50,68,82,85,124,151,164,168,175,178,182,188,194],"radiation":[14],"damage":[15],"to":[16,25,55,119,142,156],"DNAs,":[17],"we":[18],"have":[19],"carried":[20],"out":[21],"Brownian":[22],"dynamics":[23],"simulations":[24,113],"study":[26],"reactions":[28],"hydrated":[30,116,134],"electrons":[31,117,135],"with":[32,38,105],"12-base-pair":[34],"B-DNA,":[35],"(dA)12(dT)12,":[36,111],"and":[37,41,58,70,132,197],"bases,":[39,171],"monodeoxynucleotides,":[40],"polydeoxynucleotides.":[42],"We":[43],"studied":[45],"in":[46,102],"detail":[47],"sensitivity":[49,64],"diffusion":[51],"reaction":[52,98],"rate":[53,99],"constants":[54,100],"different":[56],"model":[57,69],"parameters.":[60],"Based":[61],"on":[62],"studies,":[65],"set":[67,84],"parameters":[72,86],"was":[73],"obtained":[74],"final":[77],"production":[78],"runs.":[79],"The":[80,96,148,186],"use":[81],"this":[83],"reduced":[87],"computational":[89],"costs":[90],"but":[91],"delivered":[92],"reasonably":[93],"reliable":[94],"results.":[95],"calculated":[97],"were":[101],"qualitative":[103],"agreement":[104],"experiments.":[106],"For":[107],"DNA":[109,131],"double-helix,":[110],"demonstrated":[114],"that":[115],"preferred":[118],"attack":[120,143],"two":[122],"ends":[123],"double-helix.":[126],"Electrostatic":[127],"interactions":[128,158],"between":[129],"make":[136],"T":[138,153],"strand":[139,154],"more":[140],"susceptible":[141],"than":[144],"A":[146],"strand.":[147],"increased":[149,162],"reactivity":[150,163,177,187],"due":[155],"electrostatic":[157,204],"results":[159],"from":[160],"C6":[166],"sites":[167,181,193],"thymine":[170,198],"at":[172],"expense":[174],"C8":[180],"adenine":[184,196],"bases.":[185],"relatively":[190],"buried":[191],"reactive":[192],"bases":[199],"are":[200],"less":[201],"affected":[202],"by":[203,208],"interactions.":[205],"\u00a9":[206],"1997":[207,219],"John":[209],"Wiley":[210],"&":[211],"Sons,":[212],"Inc.":[213],"J":[214],"Comput":[215],"Chem":[216],"18:":[217],"888\u2013901,":[218]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}