{"id":"https://openalex.org/W2005242486","doi":"https://doi.org/10.1371/journal.pcbi.1003739","title":"Web-Based Computational Chemistry Education with CHARMMing III: Reduction Potentials of Electron Transfer Proteins","display_name":"Web-Based Computational Chemistry Education with CHARMMing III: Reduction Potentials of Electron Transfer Proteins","publication_year":2014,"publication_date":"2014-07-24","ids":{"openalex":"https://openalex.org/W2005242486","doi":"https://doi.org/10.1371/journal.pcbi.1003739","mag":"2005242486","pmid":"https://pubmed.ncbi.nlm.nih.gov/25058418"},"language":"en","primary_location":{"id":"doi:10.1371/journal.pcbi.1003739","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1003739","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1003739&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS Computational Biology","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1003739&type=printable","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5029947661","display_name":"B. Scott Perrin","orcid":"https://orcid.org/0000-0003-4597-1372"},"institutions":[{"id":"https://openalex.org/I4210106489","display_name":"National Heart Lung and Blood Institute","ror":"https://ror.org/012pb6c26","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210106489"]},{"id":"https://openalex.org/I1299303238","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"B. Scott Perrin","raw_affiliation_strings":["Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, Maryland, United States of America"],"affiliations":[{"raw_affiliation_string":"Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, Maryland, United States of America","institution_ids":["https://openalex.org/I4210106489","https://openalex.org/I1299303238"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042039948","display_name":"Benjamin T. Miller","orcid":"https://orcid.org/0000-0002-2745-7794"},"institutions":[{"id":"https://openalex.org/I1299303238","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238"]},{"id":"https://openalex.org/I4210106489","display_name":"National Heart Lung and Blood Institute","ror":"https://ror.org/012pb6c26","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210106489"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Benjamin T. Miller","raw_affiliation_strings":["Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, Maryland, United States of America"],"affiliations":[{"raw_affiliation_string":"Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, Maryland, United States of America","institution_ids":["https://openalex.org/I4210106489","https://openalex.org/I1299303238"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074277733","display_name":"Vinushka Schalk","orcid":null},"institutions":[{"id":"https://openalex.org/I4056153","display_name":"New College of Florida","ror":"https://ror.org/01cbya385","country_code":"US","type":"education","lineage":["https://openalex.org/I4056153"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Vinushka Schalk","raw_affiliation_strings":["Department of Natural Sciences, New College of Florida, Sarasota, Florida, United States of America"],"affiliations":[{"raw_affiliation_string":"Department of Natural Sciences, New College of Florida, Sarasota, Florida, United States of America","institution_ids":["https://openalex.org/I4056153"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037901921","display_name":"H. Lee Woodcock","orcid":"https://orcid.org/0000-0003-3539-273X"},"institutions":[{"id":"https://openalex.org/I2613432","display_name":"University of South Florida","ror":"https://ror.org/032db5x82","country_code":"US","type":"education","lineage":["https://openalex.org/I2613432"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"H. Lee Woodcock","raw_affiliation_strings":["Department of Chemistry, University of South Florida, Tampa, Florida, United States of America","Department of Chemistry , University of South Florida , Tampa , Florida , United States of America"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of South Florida, Tampa, Florida, United States of America","institution_ids":["https://openalex.org/I2613432"]},{"raw_affiliation_string":"Department of Chemistry , University of South Florida , Tampa , Florida , United States of America","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079782789","display_name":"Bernard R. Brooks","orcid":"https://orcid.org/0000-0002-3586-2730"},"institutions":[{"id":"https://openalex.org/I4210106489","display_name":"National Heart Lung and Blood Institute","ror":"https://ror.org/012pb6c26","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210106489"]},{"id":"https://openalex.org/I1299303238","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Bernard R. Brooks","raw_affiliation_strings":["Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, Maryland, United States of America"],"affiliations":[{"raw_affiliation_string":"Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, Maryland, United States of America","institution_ids":["https://openalex.org/I4210106489","https://openalex.org/I1299303238"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5047602027","display_name":"Toshiko Ichiye","orcid":"https://orcid.org/0000-0003-2474-5253"},"institutions":[{"id":"https://openalex.org/I184565670","display_name":"Georgetown University","ror":"https://ror.org/05vzafd60","country_code":"US","type":"education","lineage":["https://openalex.org/I184565670"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Toshiko Ichiye","raw_affiliation_strings":["Department of Chemistry, Georgetown University, Washington, D.C., United States of America"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Georgetown University, Washington, D.C., United States of America","institution_ids":["https://openalex.org/I184565670"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5047602027"],"corresponding_institution_ids":["https://openalex.org/I184565670"],"apc_list":{"value":2655,"currency":"USD","value_usd":2655},"apc_paid":{"value":2655,"currency":"USD","value_usd":2655},"fwci":0.713,"has_fulltext":true,"cited_by_count":11,"citation_normalized_percentile":{"value":0.69427407,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"10","issue":"7","first_page":"e1003739","last_page":"e1003739"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9997000098228455,"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":0.9997000098228455,"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/T10521","display_name":"RNA and protein synthesis mechanisms","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":0.9983999729156494,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/redox","display_name":"Redox","score":0.7582932710647583},{"id":"https://openalex.org/keywords/electron-transfer","display_name":"Electron transfer","score":0.6842573881149292},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6485713720321655},{"id":"https://openalex.org/keywords/electrostatics","display_name":"Electrostatics","score":0.4764176607131958},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4243556261062622},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.4193704128265381},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.40727540850639343},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.2313200831413269},{"id":"https://openalex.org/keywords/inorganic-chemistry","display_name":"Inorganic chemistry","score":0.11819630861282349}],"concepts":[{"id":"https://openalex.org/C55904794","wikidata":"https://www.wikidata.org/wiki/Q82682","display_name":"Redox","level":2,"score":0.7582932710647583},{"id":"https://openalex.org/C123669783","wikidata":"https://www.wikidata.org/wiki/Q902898","display_name":"Electron transfer","level":2,"score":0.6842573881149292},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6485713720321655},{"id":"https://openalex.org/C117626034","wikidata":"https://www.wikidata.org/wiki/Q26336","display_name":"Electrostatics","level":2,"score":0.4764176607131958},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4243556261062622},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.4193704128265381},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.40727540850639343},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.2313200831413269},{"id":"https://openalex.org/C179104552","wikidata":"https://www.wikidata.org/wiki/Q11165","display_name":"Inorganic chemistry","level":1,"score":0.11819630861282349}],"mesh":[{"descriptor_ui":"D004579","descriptor_name":"Electron Transport","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004579","descriptor_name":"Electron Transport","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004579","descriptor_name":"Electron Transport","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010084","descriptor_name":"Oxidation-Reduction","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010084","descriptor_name":"Oxidation-Reduction","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010084","descriptor_name":"Oxidation-Reduction","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000193","qualifier_name":"education","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000193","qualifier_name":"education","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000193","qualifier_name":"education","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D020407","descriptor_name":"Internet","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D020407","descriptor_name":"Internet","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D020407","descriptor_name":"Internet","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":6,"locations":[{"id":"doi:10.1371/journal.pcbi.1003739","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1003739","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1003739&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS Computational Biology","raw_type":"journal-article"},{"id":"pmid:25058418","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25058418","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_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":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS computational biology","raw_type":null},{"id":"pmh:oai:scholarcommons.usf.edu:chm_facpub-1011","is_oa":true,"landing_page_url":"https://scholarcommons.usf.edu/chm_facpub/12","pdf_url":null,"source":{"id":"https://openalex.org/S4377196272","display_name":"Digital Commons - University of South Florida (University of South Florida)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I2613432","host_organization_name":"University of South Florida","host_organization_lineage":["https://openalex.org/I2613432"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Chemistry Faculty Publications","raw_type":"text"},{"id":"pmh:oai:digitalcommons.usf.edu:chm_facpub-1011","is_oa":true,"landing_page_url":"https://digitalcommons.usf.edu/chm_facpub/12","pdf_url":null,"source":{"id":"https://openalex.org/S4377196272","display_name":"Digital Commons - University of South Florida (University of South Florida)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I2613432","host_organization_name":"University of South Florida","host_organization_lineage":["https://openalex.org/I2613432"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Chemistry Faculty Publications","raw_type":"article"},{"id":"pmh:oai:doaj.org/article:8612d66f7bdd4cbbaaf310c2f8be7043","is_oa":true,"landing_page_url":"https://doaj.org/article/8612d66f7bdd4cbbaaf310c2f8be7043","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PLoS Computational Biology, Vol 10, Iss 7, p e1003739 (2014)","raw_type":"article"},{"id":"pmh:oai:europepmc.org:3080932","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4110074","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1371/journal.pcbi.1003739","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1003739","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1003739&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS Computational Biology","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G5306474389","display_name":null,"funder_award_id":"GM045303","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"}],"funders":[{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320337338","display_name":"National Heart, Lung, and Blood Institute","ror":"https://ror.org/012pb6c26"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2005242486.pdf","grobid_xml":"https://content.openalex.org/works/W2005242486.grobid-xml"},"referenced_works_count":24,"referenced_works":["https://openalex.org/W278992421","https://openalex.org/W1496452440","https://openalex.org/W1579445302","https://openalex.org/W1968467862","https://openalex.org/W1989089963","https://openalex.org/W1998801919","https://openalex.org/W2008317742","https://openalex.org/W2011703027","https://openalex.org/W2018065777","https://openalex.org/W2019701333","https://openalex.org/W2027408247","https://openalex.org/W2029511671","https://openalex.org/W2029582401","https://openalex.org/W2030942416","https://openalex.org/W2031403487","https://openalex.org/W2049661971","https://openalex.org/W2052673849","https://openalex.org/W2061401901","https://openalex.org/W2062979963","https://openalex.org/W2070469795","https://openalex.org/W2119025156","https://openalex.org/W2130479394","https://openalex.org/W2132262459","https://openalex.org/W2952532516"],"related_works":["https://openalex.org/W1507055266","https://openalex.org/W2502878859","https://openalex.org/W2038078980","https://openalex.org/W1583028014","https://openalex.org/W1968641856","https://openalex.org/W2023575854","https://openalex.org/W1996621532","https://openalex.org/W2587744446","https://openalex.org/W2321366725","https://openalex.org/W2073895496"],"abstract_inverted_index":{"A":[0],"module":[1],"for":[2,71,152],"fast":[3],"determination":[4],"of":[5,9,28,37,65,74,90,103,124,150],"reduction":[6],"potentials,":[7],"E\u00b0,":[8,34],"redox-active":[10],"proteins":[11],"has":[12],"been":[13],"implemented":[14],"in":[15,111,146],"the":[16,43,52,57,81,91,122,130],"CHARMM":[17],"INterface":[18],"and":[19,46,54,77,121,143],"Graphics":[20],"(CHARMMing)":[21],"web":[22],"portal":[23],"(www.charmming.org).":[24],"The":[25],"free":[26],"energy":[27],"reduction,":[29],"which":[30],"is":[31,35,60,84,119,132,136],"proportional":[32],"to":[33,42,51,138],"composed":[36],"an":[38,47,108],"intrinsic":[39,58],"contribution":[40,49,59,83],"due":[41,50],"redox":[44,75,78],"site":[45,76],"environmental":[48,82],"protein":[53,92],"solvent.":[55],"Here,":[56],"selected":[61],"from":[62,86],"a":[63,87,101,112,116,125],"library":[64],"pre-calculated":[66],"density":[67],"functional":[68],"theory":[69],"values":[70],"each":[72],"type":[73],"couple,":[79],"while":[80],"calculated":[85],"crystal":[88],"structure":[89],"using":[93],"Poisson-Boltzmann":[94],"continuum":[95],"electrostatics.":[96],"An":[97],"accompanying":[98],"lesson":[99],"demonstrates":[100],"calculation":[102],"E\u00b0.":[104],"In":[105],"this":[106],"lesson,":[107],"ionizable":[109],"residue":[110],"[4Fe-4S]-protein":[113],"that":[114,127],"causes":[115],"pH-dependent":[117],"E\u00b0":[118,123,151],"identified,":[120],"mutant":[126],"would":[128],"test":[129],"identification":[131],"predicted.":[133],"This":[134],"demonstration":[135],"valuable":[137],"both":[139],"computational":[140],"chemistry":[141],"students":[142],"researchers":[144],"interested":[145],"predicting":[147],"sequence":[148],"determinants":[149],"mutagenesis.":[153]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":2}],"updated_date":"2026-04-10T15:06:20.359241","created_date":"2025-10-10T00:00:00"}