{"id":"https://openalex.org/W2890106196","doi":"https://doi.org/10.1063/1.5025118","title":"Affinity, kinetics, and pathways of anisotropic ligands binding to hydrophobic model pockets","display_name":"Affinity, kinetics, and pathways of anisotropic ligands binding to hydrophobic model pockets","publication_year":2018,"publication_date":"2018-09-06","ids":{"openalex":"https://openalex.org/W2890106196","doi":"https://doi.org/10.1063/1.5025118","mag":"2890106196","pmid":"https://pubmed.ncbi.nlm.nih.gov/30195306"},"language":"en","primary_location":{"id":"doi:10.1063/1.5025118","doi":"https://doi.org/10.1063/1.5025118","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.5025118","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["arxiv","crossref","datacite","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2009.08144","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"R. Gregor Wei\u00df","orcid":"https://orcid.org/0000-0002-4345-4091","observed_orcids":["https://orcid.org/0000-0002-4345-4091"]},"institutions":[{"id":"https://openalex.org/I35440088","display_name":"ETH Zurich","ror":"https://ror.org/05a28rw58","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]},{"id":"https://openalex.org/I39343248","display_name":"Humboldt-Universit\u00e4t zu Berlin","ror":"https://ror.org/01hcx6992","country_code":"DE","type":"education","lineage":["https://openalex.org/I39343248"]},{"id":"https://openalex.org/I4405253565","display_name":"Laboratory of Physical Chemistry","ror":"https://ror.org/00v171g37","country_code":"CH","type":"facility","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088","https://openalex.org/I4405253565"]}],"countries":["CH","DE"],"is_corresponding":false,"raw_author_name":"R. Gregor Wei\u00df","raw_affiliation_strings":["Institut f\u00fcr Physik, Humboldt-Universit\u00e4t zu Berlin 1 , Newtonstra\u00dfe 15, D-12489 Berlin, Germany","Laboratory of Physical Chemistry 2 , ETH Z\u00fcrich, CH-8093 Z\u00fcrich, Switzerland"],"raw_orcid":"https://orcid.org/0000-0002-4345-4091","affiliations":[{"raw_affiliation_string":"Institut f\u00fcr Physik, Humboldt-Universit\u00e4t zu Berlin 1 , Newtonstra\u00dfe 15, D-12489 Berlin, Germany","institution_ids":["https://openalex.org/I39343248"]},{"raw_affiliation_string":"Laboratory of Physical Chemistry 2 , ETH Z\u00fcrich, CH-8093 Z\u00fcrich, Switzerland","institution_ids":["https://openalex.org/I35440088","https://openalex.org/I4405253565"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Richard Chudoba","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I161046081","display_name":"University of Freiburg","ror":"https://ror.org/0245cg223","country_code":"DE","type":"education","lineage":["https://openalex.org/I161046081"]},{"id":"https://openalex.org/I2800795503","display_name":"Helmholtz-Zentrum Berlin f\u00fcr Materialien und Energie","ror":"https://ror.org/02aj13c28","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I2800795503"]},{"id":"https://openalex.org/I39343248","display_name":"Humboldt-Universit\u00e4t zu Berlin","ror":"https://ror.org/01hcx6992","country_code":"DE","type":"education","lineage":["https://openalex.org/I39343248"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Richard Chudoba","raw_affiliation_strings":["Institut f\u00fcr Physik, Humboldt-Universit\u00e4t zu Berlin 1 , Newtonstra\u00dfe 15, D-12489 Berlin, Germany","Physikalisches Institut, Albert-Ludwigs-Universit\u00e4t Freiburg 4 , Hermann-Herder Stra\u00dfe 3, D-79104 Freiburg, Germany","Research Group Simulations of Energy Materials, Helmholtz-Zentrum Berlin 3 , Hahn-Meitner-Platz 1, D-14109 Berlin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut f\u00fcr Physik, Humboldt-Universit\u00e4t zu Berlin 1 , Newtonstra\u00dfe 15, D-12489 Berlin, Germany","institution_ids":["https://openalex.org/I39343248"]},{"raw_affiliation_string":"Physikalisches Institut, Albert-Ludwigs-Universit\u00e4t Freiburg 4 , Hermann-Herder Stra\u00dfe 3, D-79104 Freiburg, Germany","institution_ids":["https://openalex.org/I161046081"]},{"raw_affiliation_string":"Research Group Simulations of Energy Materials, Helmholtz-Zentrum Berlin 3 , Hahn-Meitner-Platz 1, D-14109 Berlin, Germany","institution_ids":["https://openalex.org/I2800795503"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5002697471","display_name":"Piotr Setny","orcid":"https://orcid.org/0000-0002-0769-0943","observed_orcids":["https://orcid.org/0000-0002-0769-0943"]},"institutions":[{"id":"https://openalex.org/I4654613","display_name":"University of Warsaw","ror":"https://ror.org/039bjqg32","country_code":"PL","type":"education","lineage":["https://openalex.org/I4654613"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Piotr Setny","raw_affiliation_strings":["Centre of New Technologies, University of Warsaw 5 , Stefana Banacha 2c, 00-927 Warsaw, Poland"],"raw_orcid":"https://orcid.org/0000-0002-0769-0943","affiliations":[{"raw_affiliation_string":"Centre of New Technologies, University of Warsaw 5 , Stefana Banacha 2c, 00-927 Warsaw, Poland","institution_ids":["https://openalex.org/I4654613"]}]},{"author_position":"last","author":{"id":null,"display_name":"Joachim Dzubiella","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I161046081","display_name":"University of Freiburg","ror":"https://ror.org/0245cg223","country_code":"DE","type":"education","lineage":["https://openalex.org/I161046081"]},{"id":"https://openalex.org/I2800795503","display_name":"Helmholtz-Zentrum Berlin f\u00fcr Materialien und Energie","ror":"https://ror.org/02aj13c28","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I2800795503"]},{"id":"https://openalex.org/I39343248","display_name":"Humboldt-Universit\u00e4t zu Berlin","ror":"https://ror.org/01hcx6992","country_code":"DE","type":"education","lineage":["https://openalex.org/I39343248"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Joachim Dzubiella","raw_affiliation_strings":["Institut f\u00fcr Physik, Humboldt-Universit\u00e4t zu Berlin 1 , Newtonstra\u00dfe 15, D-12489 Berlin, Germany","Physikalisches Institut, Albert-Ludwigs-Universit\u00e4t Freiburg 4 , Hermann-Herder Stra\u00dfe 3, D-79104 Freiburg, Germany","Research Group Simulations of Energy Materials, Helmholtz-Zentrum Berlin 3 , Hahn-Meitner-Platz 1, D-14109 Berlin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut f\u00fcr Physik, Humboldt-Universit\u00e4t zu Berlin 1 , Newtonstra\u00dfe 15, D-12489 Berlin, Germany","institution_ids":["https://openalex.org/I39343248"]},{"raw_affiliation_string":"Physikalisches Institut, Albert-Ludwigs-Universit\u00e4t Freiburg 4 , Hermann-Herder Stra\u00dfe 3, D-79104 Freiburg, Germany","institution_ids":["https://openalex.org/I161046081"]},{"raw_affiliation_string":"Research Group Simulations of Energy Materials, Helmholtz-Zentrum Berlin 3 , Hahn-Meitner-Platz 1, D-14109 Berlin, Germany","institution_ids":["https://openalex.org/I2800795503"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":6,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":null,"fwci":0.0,"has_fulltext":true,"cited_by_count":5,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":97},"biblio":{"volume":"149","issue":"9","first_page":"094902","last_page":"094902"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.38429999351501465,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.38429999351501465,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.31029999256134033,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.23280000686645508,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"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/ligand-binding","display_name":"ligand binding","score":0.7770000100135803},{"id":"https://openalex.org/keywords/hydrophobic-binding-site","display_name":"hydrophobic binding site","score":0.8809999823570251},{"id":"https://openalex.org/keywords/binding-affinity","display_name":"binding affinity","score":0.5339999794960022},{"id":"https://openalex.org/keywords/binding-kinetics","display_name":"binding kinetics","score":0.9459999799728394},{"id":"https://openalex.org/keywords/binding-pathway","display_name":"binding pathway","score":0.8069999814033508},{"id":"https://openalex.org/keywords/desolvation","display_name":"desolvation","score":0.8349999785423279},{"id":"https://openalex.org/keywords/orientation-fluctuations","display_name":"orientation fluctuations","score":0.5820000171661377},{"id":"https://openalex.org/keywords/kinetic-barriers","display_name":"kinetic barriers","score":0.7379999756813049},{"id":"https://openalex.org/keywords/aromatic-ligands","display_name":"aromatic ligands","score":0.8410000205039978},{"id":"https://openalex.org/keywords/explicit-water","display_name":"explicit water","score":0.5600000023841858}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7386999726295471},{"id":"https://openalex.org/C135889238","wikidata":"https://www.wikidata.org/wiki/Q46276","display_name":"Kinetic energy","level":2,"score":0.7160999774932861},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5583999752998352},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.5331000089645386},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.5037000179290771},{"id":"https://openalex.org/C85725439","wikidata":"https://www.wikidata.org/wiki/Q466686","display_name":"Anisotropy","level":2,"score":0.47269999980926514},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.4661000072956085},{"id":"https://openalex.org/C51639874","wikidata":"https://www.wikidata.org/wiki/Q167149","display_name":"Plasma protein binding","level":2,"score":0.44179999828338623},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.41990000009536743},{"id":"https://openalex.org/C16345878","wikidata":"https://www.wikidata.org/wiki/Q107472979","display_name":"Orientation (vector space)","level":2,"score":0.4090999960899353},{"id":"https://openalex.org/C90260826","wikidata":"https://www.wikidata.org/wiki/Q899157","display_name":"Hydrophobic effect","level":2,"score":0.3959999978542328},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.38940000534057617},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3882000148296356},{"id":"https://openalex.org/C148898269","wikidata":"https://www.wikidata.org/wiki/Q1108792","display_name":"Kinetics","level":2,"score":0.35749998688697815},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.34880000352859497},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3402999937534332},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3212999999523163},{"id":"https://openalex.org/C152900378","wikidata":"https://www.wikidata.org/wiki/Q7302366","display_name":"Receptor\u2013ligand kinetics","level":3,"score":0.2867000102996826},{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.2847000062465668},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.2727000117301941},{"id":"https://openalex.org/C11804247","wikidata":"https://www.wikidata.org/wiki/Q896177","display_name":"Protein\u2013protein interaction","level":2,"score":0.2515000104904175}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.1063/1.5025118","doi":"https://doi.org/10.1063/1.5025118","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.5025118","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},{"id":"pmid:30195306","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30195306","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,"listed_in":[],"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":"The Journal of chemical physics","raw_type":"Journal Article"},{"id":"pmh:oai:arXiv.org:2009.08144","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/2009.08144","pdf_url":"https://arxiv.org/pdf/2009.08144","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"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":"text"},{"id":"pmh:oai:helmholtz.HZB:97444","doi":null,"is_oa":true,"landing_page_url":"https://www.helmholtz-berlin.de/pubbin/oai_publication?VT=1&ID=97444","pdf_url":"https://www.helmholtz-berlin.de/pubbin/oai_publication?VT=1&ID=97444","source":{"id":"https://openalex.org/S4306402598","display_name":"HZB Repository (Helmholtz-Zentrum Berlin f\u00fcr Materialien und Energie GmbH (HZB))","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I3018134672","host_organization_name":"Helmholtz Munich","host_organization_lineage":["https://openalex.org/I3018134672"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"The Journal of Chemical Physics 149 2018 , p. 094902 1 10","raw_type":"info:eu-repo/semantics/article"},{"id":"doi:10.48550/arxiv.2009.08144","doi":"https://doi.org/10.48550/arxiv.2009.08144","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2009.08144","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2009.08144","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/2009.08144","pdf_url":"https://arxiv.org/pdf/2009.08144","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"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":"text"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1611735186","display_name":null,"funder_award_id":"IG3051/2015","funder_id":"https://openalex.org/F4320307844","funder_display_name":"European Molecular Biology Organization"}],"funders":[{"id":"https://openalex.org/F4320307844","display_name":"European Molecular Biology Organization","ror":"https://ror.org/04wfr2810"},{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2890106196.pdf","grobid_xml":"https://content.openalex.org/works/W2890106196.grobid-xml"},"referenced_works_count":46,"referenced_works":["https://openalex.org/W1499078998","https://openalex.org/W1967743905","https://openalex.org/W1967973854","https://openalex.org/W1968940299","https://openalex.org/W1972187395","https://openalex.org/W1972361503","https://openalex.org/W1973600751","https://openalex.org/W1975732928","https://openalex.org/W1976499671","https://openalex.org/W1976738153","https://openalex.org/W1983512047","https://openalex.org/W1984690321","https://openalex.org/W1990514652","https://openalex.org/W1999075676","https://openalex.org/W2003926950","https://openalex.org/W2009447429","https://openalex.org/W2017168280","https://openalex.org/W2019306960","https://openalex.org/W2024497839","https://openalex.org/W2038226280","https://openalex.org/W2049366948","https://openalex.org/W2051381895","https://openalex.org/W2054794561","https://openalex.org/W2056097827","https://openalex.org/W2056332396","https://openalex.org/W2067200099","https://openalex.org/W2070206101","https://openalex.org/W2079591552","https://openalex.org/W2081719547","https://openalex.org/W2088403534","https://openalex.org/W2098208486","https://openalex.org/W2101077350","https://openalex.org/W2104995186","https://openalex.org/W2112154906","https://openalex.org/W2140695410","https://openalex.org/W2157504720","https://openalex.org/W2171553213","https://openalex.org/W2304865173","https://openalex.org/W2318316507","https://openalex.org/W2396652660","https://openalex.org/W2404612331","https://openalex.org/W2470019385","https://openalex.org/W2492174401","https://openalex.org/W2591175661","https://openalex.org/W2613003187","https://openalex.org/W3037064444"],"related_works":["https://openalex.org/W2788259431","https://openalex.org/W2613003187","https://openalex.org/W2056097827","https://openalex.org/W2054794561","https://openalex.org/W2304865173","https://openalex.org/W1973600751","https://openalex.org/W2245612742","https://openalex.org/W1997706306","https://openalex.org/W3008230527","https://openalex.org/W3011531262"],"abstract_inverted_index":{"Using":[0],"explicit-water":[1],"molecular":[2,43],"dynamics":[3],"simulations":[4],"of":[5,17,41,74],"a":[6,85],"generic":[7],"pocket-ligand":[8],"model,":[9],"we":[10,36,89,136],"investigate":[11,37],"how":[12],"chemical":[13,77],"and":[14,25,131],"shape":[15],"anisotropy":[16],"small":[18],"ligands":[19,92,113],"influences":[20],"the":[21,56,68,75,81,106],"affinities,":[22],"kinetic":[23,100,107,122],"rates,":[24],"pathways":[26,83],"for":[27,102,111,134],"their":[28],"association":[29],"with":[30,93],"hydrophobic":[31,51,58],"binding":[32,66,103,130],"sites.":[33],"In":[34],"particular,":[35],"aromatic":[38],"compounds,":[39],"all":[40],"similar":[42],"size,":[44],"but":[45],"distinct":[46],"by":[47],"various":[48],"hydrophilic":[49],"or":[50],"residues.":[52],"We":[53,118],"demonstrate":[54],"that":[55,71,91,120],"most":[57],"sections":[59],"are":[60,125],"in":[61],"general":[62],"desolvated":[63],"primarily":[64],"upon":[65],"to":[67,105,115],"cavity,":[69],"suggesting":[70],"specific":[72],"hydration":[73],"different":[76],"units":[78],"can":[79],"steer":[80],"orientation":[82,95],"via":[84],"\"hydrophobic":[86],"torque.\"":[87],"Moreover,":[88],"find":[90],"bimodal":[94],"fluctuations":[96],"have":[97],"significantly":[98],"increased":[99],"barriers":[101,108],"compared":[104],"previously":[109],"observed":[110],"spherical":[112],"due":[114],"translational":[116],"fluctuations.":[117],"exemplify":[119],"these":[121],"barriers,":[123],"which":[124,135],"ligand":[126],"specific,":[127],"impact":[128],"both":[129],"unbinding":[132],"times":[133],"observe":[137],"considerable":[138],"differences":[139],"between":[140],"our":[141],"studied":[142],"ligands.":[143]},"counts_by_year":[{"year":2025,"cited_by_count":4},{"year":2022,"cited_by_count":1}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2018-09-27T00:00:00"}