{"id":"https://openalex.org/W1982954635","doi":"https://doi.org/10.1371/journal.pcbi.1002990","title":"In-silico Assessment of Protein-Protein Electron Transfer. A Case Study: Cytochrome c Peroxidase \u2013 Cytochrome c","display_name":"In-silico Assessment of Protein-Protein Electron Transfer. A Case Study: Cytochrome c Peroxidase \u2013 Cytochrome c","publication_year":2013,"publication_date":"2013-03-21","ids":{"openalex":"https://openalex.org/W1982954635","doi":"https://doi.org/10.1371/journal.pcbi.1002990","mag":"1982954635","pmid":"https://pubmed.ncbi.nlm.nih.gov/23555224"},"language":"en","primary_location":{"id":"doi:10.1371/journal.pcbi.1002990","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1002990","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1002990&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.1002990&type=printable","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5076751476","display_name":"Frank Wallrapp","orcid":null},"institutions":[{"id":"https://openalex.org/I2799803557","display_name":"Barcelona Supercomputing Center","ror":"https://ror.org/05sd8tv96","country_code":"ES","type":"facility","lineage":["https://openalex.org/I2799803557","https://openalex.org/I9617848"]},{"id":"https://openalex.org/I9617848","display_name":"Universitat Polit\u00e8cnica de Catalunya","ror":"https://ror.org/03mb6wj31","country_code":"ES","type":"education","lineage":["https://openalex.org/I9617848"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Frank H. Wallrapp","raw_affiliation_strings":["Department of Life Sciences, Barcelona Supercomputing Center, Nexus II Building, Barcelona, Spain","Department of Life Sciences, Barcelona Supercomputing Center, Nexus II Building,Barcelona,Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Life Sciences, Barcelona Supercomputing Center, Nexus II Building, Barcelona, Spain","institution_ids":["https://openalex.org/I2799803557","https://openalex.org/I9617848"]},{"raw_affiliation_string":"Department of Life Sciences, Barcelona Supercomputing Center, Nexus II Building,Barcelona,Spain","institution_ids":["https://openalex.org/I2799803557","https://openalex.org/I9617848"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013154278","display_name":"Alexander A. Voityuk","orcid":"https://orcid.org/0000-0001-6620-4362"},"institutions":[{"id":"https://openalex.org/I11932220","display_name":"Instituci\u00f3 Catalana de Recerca i Estudis Avan\u00e7ats","ror":"https://ror.org/0371hy230","country_code":"ES","type":"nonprofit","lineage":["https://openalex.org/I11932220"]},{"id":"https://openalex.org/I251424209","display_name":"Universitat de Girona","ror":"https://ror.org/01xdxns91","country_code":"ES","type":"education","lineage":["https://openalex.org/I251424209"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Alexander A. Voityuk","raw_affiliation_strings":["Department of Computational Chemistry, University of Girona, Girona, Spain","Instituci\u00f3 Catalana de Recerca i Estudis Avan\u00e7ats, Barcelona, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computational Chemistry, University of Girona, Girona, Spain","institution_ids":["https://openalex.org/I251424209"]},{"raw_affiliation_string":"Instituci\u00f3 Catalana de Recerca i Estudis Avan\u00e7ats, Barcelona, Spain","institution_ids":["https://openalex.org/I11932220"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5060698638","display_name":"V\u0131\u0301ctor Guallar","orcid":"https://orcid.org/0000-0002-4580-1114"},"institutions":[{"id":"https://openalex.org/I11932220","display_name":"Instituci\u00f3 Catalana de Recerca i Estudis Avan\u00e7ats","ror":"https://ror.org/0371hy230","country_code":"ES","type":"nonprofit","lineage":["https://openalex.org/I11932220"]},{"id":"https://openalex.org/I2799803557","display_name":"Barcelona Supercomputing Center","ror":"https://ror.org/05sd8tv96","country_code":"ES","type":"facility","lineage":["https://openalex.org/I2799803557","https://openalex.org/I9617848"]},{"id":"https://openalex.org/I9617848","display_name":"Universitat Polit\u00e8cnica de Catalunya","ror":"https://ror.org/03mb6wj31","country_code":"ES","type":"education","lineage":["https://openalex.org/I9617848"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Victor Guallar","raw_affiliation_strings":["Department of Life Sciences, Barcelona Supercomputing Center, Nexus II Building, Barcelona, Spain","Instituci\u00f3 Catalana de Recerca i Estudis Avan\u00e7ats, Barcelona, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Life Sciences, Barcelona Supercomputing Center, Nexus II Building, Barcelona, Spain","institution_ids":["https://openalex.org/I2799803557","https://openalex.org/I9617848"]},{"raw_affiliation_string":"Instituci\u00f3 Catalana de Recerca i Estudis Avan\u00e7ats, Barcelona, Spain","institution_ids":["https://openalex.org/I11932220"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5060698638"],"corresponding_institution_ids":["https://openalex.org/I11932220","https://openalex.org/I2799803557","https://openalex.org/I9617848"],"apc_list":{"value":2655,"currency":"USD","value_usd":2655},"apc_paid":{"value":2655,"currency":"USD","value_usd":2655},"fwci":2.4736,"has_fulltext":true,"cited_by_count":25,"citation_normalized_percentile":{"value":0.8916083,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"9","issue":"3","first_page":"e1002990","last_page":"e1002990"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10303","display_name":"Photosynthetic Processes and Mechanisms","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/T10303","display_name":"Photosynthetic Processes and Mechanisms","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/T10540","display_name":"Advanced Fluorescence Microscopy Techniques","score":0.9987000226974487,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9987000226974487,"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/electron-transfer","display_name":"Electron transfer","score":0.7195112705230713},{"id":"https://openalex.org/keywords/cytochrome-c","display_name":"Cytochrome c","score":0.6814862489700317},{"id":"https://openalex.org/keywords/cytochrome-c-peroxidase","display_name":"Cytochrome c peroxidase","score":0.6610855460166931},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.5585492253303528},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5557132959365845},{"id":"https://openalex.org/keywords/cytochrome","display_name":"Cytochrome","score":0.5359492897987366},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.4859860837459564},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.46888989210128784},{"id":"https://openalex.org/keywords/electron-transport-chain","display_name":"Electron transport chain","score":0.448742151260376},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.34858623147010803},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.34601518511772156},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.22630739212036133},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.20916208624839783},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.20706859230995178},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.09114691615104675},{"id":"https://openalex.org/keywords/mitochondrion","display_name":"Mitochondrion","score":0.09074148535728455}],"concepts":[{"id":"https://openalex.org/C123669783","wikidata":"https://www.wikidata.org/wiki/Q902898","display_name":"Electron transfer","level":2,"score":0.7195112705230713},{"id":"https://openalex.org/C29311851","wikidata":"https://www.wikidata.org/wiki/Q408223","display_name":"Cytochrome c","level":3,"score":0.6814862489700317},{"id":"https://openalex.org/C133166286","wikidata":"https://www.wikidata.org/wiki/Q3678325","display_name":"Cytochrome c peroxidase","level":4,"score":0.6610855460166931},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.5585492253303528},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5557132959365845},{"id":"https://openalex.org/C2780768313","wikidata":"https://www.wikidata.org/wiki/Q408068","display_name":"Cytochrome","level":3,"score":0.5359492897987366},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.4859860837459564},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.46888989210128784},{"id":"https://openalex.org/C24840226","wikidata":"https://www.wikidata.org/wiki/Q211016","display_name":"Electron transport chain","level":2,"score":0.448742151260376},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.34858623147010803},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.34601518511772156},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.22630739212036133},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.20916208624839783},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.20706859230995178},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.09114691615104675},{"id":"https://openalex.org/C28859421","wikidata":"https://www.wikidata.org/wiki/Q39572","display_name":"Mitochondrion","level":2,"score":0.09074148535728455},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003578","descriptor_name":"Cytochrome-c Peroxidase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D003578","descriptor_name":"Cytochrome-c Peroxidase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D003578","descriptor_name":"Cytochrome-c Peroxidase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D003578","descriptor_name":"Cytochrome-c Peroxidase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003578","descriptor_name":"Cytochrome-c Peroxidase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003578","descriptor_name":"Cytochrome-c Peroxidase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004579","descriptor_name":"Electron Transport","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004579","descriptor_name":"Electron Transport","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004579","descriptor_name":"Electron Transport","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006736","descriptor_name":"Horses","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006736","descriptor_name":"Horses","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006736","descriptor_name":"Horses","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":"D010084","descriptor_name":"Oxidation-Reduction","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D045304","descriptor_name":"Cytochromes c","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D045304","descriptor_name":"Cytochromes c","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D045304","descriptor_name":"Cytochromes c","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D045304","descriptor_name":"Cytochromes c","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D045304","descriptor_name":"Cytochromes c","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D045304","descriptor_name":"Cytochromes c","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D046912","descriptor_name":"Multiprotein Complexes","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D046912","descriptor_name":"Multiprotein Complexes","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D046912","descriptor_name":"Multiprotein Complexes","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D046912","descriptor_name":"Multiprotein Complexes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D046912","descriptor_name":"Multiprotein Complexes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D046912","descriptor_name":"Multiprotein Complexes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":5,"locations":[{"id":"doi:10.1371/journal.pcbi.1002990","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1002990","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1002990&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:23555224","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23555224","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:europepmc.org:2606477","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3605091","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"},{"id":"pmh:oai:doaj.org/article:c7827dc44d61437da6f213e3a496174a","is_oa":false,"landing_page_url":"https://doaj.org/article/c7827dc44d61437da6f213e3a496174a","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PLoS Computational Biology, Vol 9, Iss 3, p e1002990 (2013)","raw_type":"article"},{"id":"pmh:oai:figshare.com:article/657120","is_oa":true,"landing_page_url":"https://figshare.com/articles/In_silico_Assessment_of_Protein_Protein_Electron_Transfer_A_Case_Study_Cytochrome_c_Peroxidase_Cytochrome_c__/657120","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"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":"","raw_type":"Dataset"}],"best_oa_location":{"id":"doi:10.1371/journal.pcbi.1002990","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1002990","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1002990&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":[],"funders":[{"id":"https://openalex.org/F4320323868","display_name":"Barcelona Supercomputing Center","ror":"https://ror.org/05sd8tv96"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W1982954635.pdf","grobid_xml":"https://content.openalex.org/works/W1982954635.grobid-xml"},"referenced_works_count":73,"referenced_works":["https://openalex.org/W642437637","https://openalex.org/W1487815618","https://openalex.org/W1496007615","https://openalex.org/W1505726535","https://openalex.org/W1512361887","https://openalex.org/W1965428140","https://openalex.org/W1965451259","https://openalex.org/W1966078827","https://openalex.org/W1969231606","https://openalex.org/W1971124758","https://openalex.org/W1975236289","https://openalex.org/W1975832508","https://openalex.org/W1985721525","https://openalex.org/W1996833353","https://openalex.org/W1999494084","https://openalex.org/W2001287959","https://openalex.org/W2001794358","https://openalex.org/W2001883528","https://openalex.org/W2002486179","https://openalex.org/W2005523455","https://openalex.org/W2008435973","https://openalex.org/W2010660548","https://openalex.org/W2013680763","https://openalex.org/W2015385888","https://openalex.org/W2020275151","https://openalex.org/W2024782866","https://openalex.org/W2030631573","https://openalex.org/W2031904472","https://openalex.org/W2035223236","https://openalex.org/W2037318184","https://openalex.org/W2037523556","https://openalex.org/W2039627190","https://openalex.org/W2039706195","https://openalex.org/W2044990980","https://openalex.org/W2050056663","https://openalex.org/W2050159769","https://openalex.org/W2050845517","https://openalex.org/W2055842099","https://openalex.org/W2056179215","https://openalex.org/W2064967998","https://openalex.org/W2069631900","https://openalex.org/W2071595256","https://openalex.org/W2071994540","https://openalex.org/W2072679497","https://openalex.org/W2073006389","https://openalex.org/W2075294635","https://openalex.org/W2079715570","https://openalex.org/W2079924875","https://openalex.org/W2080706189","https://openalex.org/W2082066862","https://openalex.org/W2082586732","https://openalex.org/W2083087744","https://openalex.org/W2084053963","https://openalex.org/W2084934746","https://openalex.org/W2087790671","https://openalex.org/W2091177025","https://openalex.org/W2091515689","https://openalex.org/W2106928789","https://openalex.org/W2107277439","https://openalex.org/W2118996384","https://openalex.org/W2143312174","https://openalex.org/W2149541638","https://openalex.org/W2150697053","https://openalex.org/W2156903296","https://openalex.org/W2161605421","https://openalex.org/W2165925266","https://openalex.org/W2166856607","https://openalex.org/W2326712313","https://openalex.org/W2329374954","https://openalex.org/W2471797102","https://openalex.org/W2697178656","https://openalex.org/W2737518978","https://openalex.org/W2950212660"],"related_works":["https://openalex.org/W2012727516","https://openalex.org/W94736568","https://openalex.org/W2087418933","https://openalex.org/W2082004948","https://openalex.org/W2108891893","https://openalex.org/W2082631749","https://openalex.org/W2482438055","https://openalex.org/W2069045798","https://openalex.org/W131467418","https://openalex.org/W285885149"],"abstract_inverted_index":{"The":[0],"fast":[1],"development":[2],"of":[3,53,73,103,112,121,135],"software":[4],"and":[5,16,33,80,101,131],"hardware":[6],"is":[7],"notably":[8],"helping":[9],"in":[10,58,140],"closing":[11],"the":[12,51,74,89,109,113,127],"gap":[13],"between":[14,76,129],"macroscopic":[15],"microscopic":[17],"data.":[18],"Using":[19],"a":[20,65,70,136],"novel":[21],"theoretical":[22],"strategy":[23],"combining":[24],"molecular":[25],"dynamics":[26],"simulations,":[27],"conformational":[28],"clustering,":[29],"ab-initio":[30],"quantum":[31],"mechanics":[32],"electronic":[34],"coupling":[35],"calculations,":[36],"we":[37],"show":[38],"how":[39],"computational":[40],"methodologies":[41],"are":[42],"mature":[43],"enough":[44],"to":[45,63,115],"provide":[46],"accurate":[47],"atomistic":[48],"details":[49],"into":[50],"mechanism":[52,91],"electron":[54],"transfer":[55,94],"(ET)":[56],"processes":[57],"complex":[59],"protein":[60],"systems,":[61],"known":[62],"be":[64],"significant":[66],"challenge.":[67],"We":[68],"performed":[69],"quantitative":[71],"study":[72],"ET":[75,90,128],"Cytochrome":[77,84],"c":[78],"Peroxidase":[79],"its":[81],"redox":[82],"partner":[83],"c.":[85],"Our":[86],"results":[87],"confirm":[88],"as":[92],"hole":[93],"(HT)":[95],"through":[96,133],"residues":[97],"Ala194,":[98],"Ala193,":[99],"Gly192":[100],"Trp191":[102],"CcP.":[104],"Furthermore,":[105],"our":[106],"findings":[107],"indicate":[108],"fine":[110],"evolution":[111],"enzyme":[114],"approach":[116],"an":[117],"elevated":[118],"turnover":[119],"rate":[120],"5.47":[122],"\u00d7":[123],"10(6)":[124],"s(-1)":[125],"for":[126],"Cytc":[130],"CcP":[132],"establishment":[134],"localized":[137],"bridge":[138],"state":[139],"Trp191.":[141]},"counts_by_year":[{"year":2021,"cited_by_count":3},{"year":2019,"cited_by_count":1},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":6},{"year":2015,"cited_by_count":6},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":2}],"updated_date":"2026-08-11T07:18:39.950985","created_date":"2025-10-10T00:00:00"}