{"id":"https://openalex.org/W4388575230","doi":"https://doi.org/10.1021/acs.jcim.3c01363","title":"Physical Chemistry of Chloroquine Permeation through the Cell Membrane with Atomistic Detail","display_name":"Physical Chemistry of Chloroquine Permeation through the Cell Membrane with Atomistic Detail","publication_year":2023,"publication_date":"2023-11-10","ids":{"openalex":"https://openalex.org/W4388575230","doi":"https://doi.org/10.1021/acs.jcim.3c01363","pmid":"https://pubmed.ncbi.nlm.nih.gov/37947485"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c01363","is_oa":true,"landing_page_url":"http://dx.doi.org/10.1021/acs.jcim.3c01363","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","datacite","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"http://dx.doi.org/10.1021/acs.jcim.3c01363","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5055948182","display_name":"Mirko Paulikat","orcid":"https://orcid.org/0000-0001-8403-2138"},"institutions":[{"id":"https://openalex.org/I171892758","display_name":"Forschungszentrum J\u00fclich","ror":"https://ror.org/02nv7yv05","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I171892758"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Mirko Paulikat","raw_affiliation_strings":["Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany"],"raw_orcid":"https://orcid.org/0000-0001-8403-2138","affiliations":[{"raw_affiliation_string":"Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany","institution_ids":["https://openalex.org/I171892758"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084661514","display_name":"GiovanniMaria Piccini","orcid":"https://orcid.org/0000-0002-3511-4281"},"institutions":[{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"GiovanniMaria Piccini","raw_affiliation_strings":["Institute of Technical and Macromolecular Chemistry, RWTH Aachen University, 52074 Aachen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Technical and Macromolecular Chemistry, RWTH Aachen University, 52074 Aachen, Germany","institution_ids":["https://openalex.org/I887968799"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040648145","display_name":"Emiliano Ippoliti","orcid":"https://orcid.org/0000-0001-5513-8056"},"institutions":[{"id":"https://openalex.org/I171892758","display_name":"Forschungszentrum J\u00fclich","ror":"https://ror.org/02nv7yv05","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I171892758"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Emiliano Ippoliti","raw_affiliation_strings":["Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany"],"raw_orcid":"https://orcid.org/0000-0001-5513-8056","affiliations":[{"raw_affiliation_string":"Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany","institution_ids":["https://openalex.org/I171892758"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026564872","display_name":"Giulia Rossetti","orcid":"https://orcid.org/0000-0002-2032-4630"},"institutions":[{"id":"https://openalex.org/I171892758","display_name":"Forschungszentrum J\u00fclich","ror":"https://ror.org/02nv7yv05","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I171892758"]},{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Giulia Rossetti","raw_affiliation_strings":["Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany","Department of Neurology, RWTH Aachen University, Aachen 52062, Germany","J\u00fclich Supercomputing Centre (JSC), Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany"],"raw_orcid":"https://orcid.org/0000-0002-2032-4630","affiliations":[{"raw_affiliation_string":"Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany","institution_ids":["https://openalex.org/I171892758"]},{"raw_affiliation_string":"Department of Neurology, RWTH Aachen University, Aachen 52062, Germany","institution_ids":["https://openalex.org/I887968799"]},{"raw_affiliation_string":"J\u00fclich Supercomputing Centre (JSC), Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany","institution_ids":["https://openalex.org/I171892758"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018430753","display_name":"Fabio Arnesano","orcid":"https://orcid.org/0000-0002-8399-0964"},"institutions":[{"id":"https://openalex.org/I5561750","display_name":"University of Bari Aldo Moro","ror":"https://ror.org/027ynra39","country_code":"IT","type":"education","lineage":["https://openalex.org/I5561750"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Fabio Arnesano","raw_affiliation_strings":["Department of Chemistry, University of Bari \u201cAldo Moro\u201d, Bari 70125, Italy","Department of Chemistry, University of Bari \"Aldo Moro\", Bari 70125, Italy"],"raw_orcid":"https://orcid.org/0000-0002-8399-0964","affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Bari \u201cAldo Moro\u201d, Bari 70125, Italy","institution_ids":["https://openalex.org/I5561750"]},{"raw_affiliation_string":"Department of Chemistry, University of Bari \"Aldo Moro\", Bari 70125, Italy","institution_ids":["https://openalex.org/I5561750"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5043471682","display_name":"Paolo Carloni","orcid":"https://orcid.org/0000-0002-9010-0149"},"institutions":[{"id":"https://openalex.org/I171892758","display_name":"Forschungszentrum J\u00fclich","ror":"https://ror.org/02nv7yv05","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I171892758"]},{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Paolo Carloni","raw_affiliation_strings":["Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany","Department of Physics, RWTH Aachen University, Aachen 52062, Germany"],"raw_orcid":"https://orcid.org/0000-0002-9010-0149","affiliations":[{"raw_affiliation_string":"Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum J\u00fclich GmbH, 52428 J\u00fclich, Germany","institution_ids":["https://openalex.org/I171892758"]},{"raw_affiliation_string":"Department of Physics, RWTH Aachen University, Aachen 52062, Germany","institution_ids":["https://openalex.org/I887968799"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5043471682"],"corresponding_institution_ids":["https://openalex.org/I171892758","https://openalex.org/I887968799"],"apc_list":null,"apc_paid":null,"fwci":0.583,"has_fulltext":true,"cited_by_count":4,"citation_normalized_percentile":{"value":0.70373976,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":98},"biblio":{"volume":"63","issue":"22","first_page":"7124","last_page":"7132"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10407","display_name":"Lipid Membrane Structure and Behavior","score":0.9998000264167786,"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/T10407","display_name":"Lipid Membrane Structure and Behavior","score":0.9998000264167786,"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/T10570","display_name":"Drug Transport and Resistance Mechanisms","score":0.9980000257492065,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9972000122070312,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/metadynamics","display_name":"Metadynamics","score":0.9317454099655151},{"id":"https://openalex.org/keywords/permeation","display_name":"Permeation","score":0.9075701236724854},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7398079037666321},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.6372854709625244},{"id":"https://openalex.org/keywords/membrane","display_name":"Membrane","score":0.5608723759651184},{"id":"https://openalex.org/keywords/lipid-bilayer","display_name":"Lipid bilayer","score":0.5251124501228333},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.4901290833950043},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.47771716117858887},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.41978731751441956},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.3481508493423462},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.19602027535438538},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.10656103491783142},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.10117873549461365}],"concepts":[{"id":"https://openalex.org/C62752575","wikidata":"https://www.wikidata.org/wiki/Q6822487","display_name":"Metadynamics","level":3,"score":0.9317454099655151},{"id":"https://openalex.org/C50670333","wikidata":"https://www.wikidata.org/wiki/Q907651","display_name":"Permeation","level":3,"score":0.9075701236724854},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7398079037666321},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6372854709625244},{"id":"https://openalex.org/C41625074","wikidata":"https://www.wikidata.org/wiki/Q176088","display_name":"Membrane","level":2,"score":0.5608723759651184},{"id":"https://openalex.org/C39944091","wikidata":"https://www.wikidata.org/wiki/Q423279","display_name":"Lipid bilayer","level":3,"score":0.5251124501228333},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.4901290833950043},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.47771716117858887},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.41978731751441956},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.3481508493423462},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.19602027535438538},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.10656103491783142},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.10117873549461365},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002627","descriptor_name":"Chemistry, Physical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008051","descriptor_name":"Lipid Bilayers","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008051","descriptor_name":"Lipid Bilayers","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008051","descriptor_name":"Lipid Bilayers","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008051","descriptor_name":"Lipid Bilayers","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"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":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","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":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":6,"locations":[{"id":"doi:10.1021/acs.jcim.3c01363","is_oa":true,"landing_page_url":"http://dx.doi.org/10.1021/acs.jcim.3c01363","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:37947485","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37947485","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":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:iris.unimore.it:11380/1330534","is_oa":true,"landing_page_url":"https://hdl.handle.net/11380/1330534","pdf_url":"https://iris.unimore.it/bitstream/11380/1330534/1/paulikat-et-al-2023-physical-chemistry-of-chloroquine-permeation-through-the-cell-membrane-with-atomistic-detail.pdf","source":{"id":"https://openalex.org/S4377196326","display_name":"Iris Unimore (University of Modena and Reggio Emilia)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I122346577","host_organization_name":"University of Modena and Reggio Emilia","host_organization_lineage":["https://openalex.org/I122346577"],"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":"info:eu-repo/semantics/article"},{"id":"pmh:oai:pubmedcentral.nih.gov:10685453","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10685453","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10685453/pdf/ci3c01363.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},{"id":"pmh:oai:ricerca.uniba.it:11586/461081","is_oa":false,"landing_page_url":"https://hdl.handle.net/11586/461081","pdf_url":null,"source":{"id":"https://openalex.org/S4377196296","display_name":"CINECA IRIS Institutional Research Information System (University of Bari Aldo Moro)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I5561750","host_organization_name":"University of Bari Aldo Moro","host_organization_lineage":["https://openalex.org/I5561750"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"},{"id":"doi:10.18154/rwth-conv-253120","is_oa":true,"landing_page_url":"https://doi.org/10.18154/rwth-conv-253120","pdf_url":null,"source":{"id":"https://openalex.org/S4306401033","display_name":"RWTH Publications (RWTH Aachen)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I887968799","host_organization_name":"RWTH Aachen University","host_organization_lineage":["https://openalex.org/I887968799"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.3c01363","is_oa":true,"landing_page_url":"http://dx.doi.org/10.1021/acs.jcim.3c01363","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.5099999904632568}],"awards":[{"id":"https://openalex.org/G1147059475","display_name":null,"funder_award_id":"PRIN 2017WBZFHL","funder_id":"https://openalex.org/F4320331528","funder_display_name":"Ministero dell'Universit\u00e0 e della Ricerca"},{"id":"https://openalex.org/G446694479","display_name":null,"funder_award_id":"pn73fo","funder_id":"https://openalex.org/F4320331625","funder_display_name":"Gauss Centre for Supercomputing"},{"id":"https://openalex.org/G5210274402","display_name":null,"funder_award_id":"491111487","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"}],"funders":[{"id":"https://openalex.org/F3181433417","display_name":"Land Nordrhein-Westfalen","ror":"https://ror.org/007s7nj58"},{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"},{"id":"https://openalex.org/F4320321114","display_name":"Bundesministerium f\u00fcr Bildung und Forschung","ror":"https://ror.org/04pz7b180"},{"id":"https://openalex.org/F4320323256","display_name":"Universita degli Studi di Bari Aldo Moro","ror":"https://ror.org/027ynra39"},{"id":"https://openalex.org/F4320331528","display_name":"Ministero dell'Universit\u00e0 e della Ricerca","ror":null},{"id":"https://openalex.org/F4320331625","display_name":"Gauss Centre for Supercomputing","ror":"https://ror.org/0585fsj26"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":73,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1583993771","https://openalex.org/W1607654231","https://openalex.org/W1954728452","https://openalex.org/W1959216194","https://openalex.org/W1963649319","https://openalex.org/W1968720144","https://openalex.org/W1976161355","https://openalex.org/W1976499671","https://openalex.org/W1981225934","https://openalex.org/W1983132551","https://openalex.org/W1983963721","https://openalex.org/W1990771438","https://openalex.org/W1991794210","https://openalex.org/W1992213360","https://openalex.org/W1998608454","https://openalex.org/W2002102442","https://openalex.org/W2017196167","https://openalex.org/W2024930127","https://openalex.org/W2037288608","https://openalex.org/W2037805196","https://openalex.org/W2038889556","https://openalex.org/W2045418853","https://openalex.org/W2045496629","https://openalex.org/W2053121644","https://openalex.org/W2055154757","https://openalex.org/W2057477511","https://openalex.org/W2057806291","https://openalex.org/W2059320779","https://openalex.org/W2060746394","https://openalex.org/W2063165738","https://openalex.org/W2065314419","https://openalex.org/W2067174909","https://openalex.org/W2068147606","https://openalex.org/W2076943891","https://openalex.org/W2078137007","https://openalex.org/W2080494706","https://openalex.org/W2081693079","https://openalex.org/W2093526497","https://openalex.org/W2100967823","https://openalex.org/W2111138318","https://openalex.org/W2121975809","https://openalex.org/W2128572087","https://openalex.org/W2143981217","https://openalex.org/W2146411229","https://openalex.org/W2147993766","https://openalex.org/W2148284063","https://openalex.org/W2154775719","https://openalex.org/W2162286513","https://openalex.org/W2270899054","https://openalex.org/W2314730640","https://openalex.org/W2316259871","https://openalex.org/W2323104785","https://openalex.org/W2339460745","https://openalex.org/W2432414111","https://openalex.org/W2464305774","https://openalex.org/W2564974142","https://openalex.org/W2603365275","https://openalex.org/W2609522315","https://openalex.org/W2770915259","https://openalex.org/W2791665122","https://openalex.org/W2793037742","https://openalex.org/W2804716008","https://openalex.org/W2883325391","https://openalex.org/W2911593691","https://openalex.org/W2966054181","https://openalex.org/W2970740744","https://openalex.org/W2977278535","https://openalex.org/W3030499707","https://openalex.org/W3102490082","https://openalex.org/W3215652016","https://openalex.org/W4236463097","https://openalex.org/W4319661234"],"related_works":["https://openalex.org/W2599759970","https://openalex.org/W1633592986","https://openalex.org/W1979607105","https://openalex.org/W2020879467","https://openalex.org/W4385857439","https://openalex.org/W1970701509","https://openalex.org/W2946273544","https://openalex.org/W4200279489","https://openalex.org/W4388564886","https://openalex.org/W3120343750"],"abstract_inverted_index":{"We":[0],"provide":[1],"a":[2,19,62,103,121],"molecular-level":[3],"description":[4],"of":[5,11,33,47,54,58,93,110],"the":[6,15,24,34,45,52,59,66,79,83,94,111,117],"thermodynamics":[7],"and":[8,39,99],"mechanistic":[9],"aspects":[10,57],"drug":[12,28,95,122],"permeation":[13,60,123],"through":[14],"cell":[16],"membrane.":[17],"As":[18],"case":[20],"study,":[21,124],"we":[22],"considered":[23],"antimalaria":[25],"FDA":[26],"approved":[27],"chloroquine.":[29],"Molecular":[30],"dynamics":[31],"simulations":[32,76],"molecule":[35],"(in":[36],"its":[37],"neutral":[38,80],"protonated":[40],"form)":[41],"were":[42],"performed":[43],"in":[44,120],"presence":[46,109],"different":[48],"lipid":[49],"bilayers,":[50],"with":[51,88,96],"aim":[53],"uncovering":[55],"key":[56],"process,":[61],"fundamental":[63],"step":[64],"for":[65,106,116],"drug's":[67],"action.":[68],"Free":[69],"energy":[70],"values":[71],"obtained":[72],"by":[73],"well-tempered":[74],"metadynamics":[75],"suggest":[77],"that":[78],"form":[81],"is":[82],"only":[84],"permeating":[85],"protomer,":[86],"consistent":[87],"experimental":[89],"data.":[90],"H-bond":[91],"interactions":[92],"water":[97],"molecules":[98],"membrane":[100],"headgroups":[101],"play":[102],"crucial":[104],"role":[105],"permeation.":[107],"The":[108],"transmembrane":[112],"potential,":[113],"investigated":[114],"here":[115],"first":[118],"time":[119],"does":[125],"not":[126],"qualitatively":[127],"affect":[128],"these":[129],"conclusions.":[130]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":3}],"updated_date":"2026-05-21T09:19:25.381259","created_date":"2023-11-11T00:00:00"}