{"id":"https://openalex.org/W6991522554","doi":null,"title":"High Performance Computing on CRESCO infrastructure: research activities and results 2023","display_name":"High Performance Computing on CRESCO infrastructure: research activities and results 2023","publication_year":2025,"publication_date":"2025-01-01","ids":{"openalex":"https://openalex.org/W6991522554"},"language":"en","primary_location":{"id":"pmh:oai:flore.unifi.it:2158/1412772","doi":null,"is_oa":true,"landing_page_url":"https://www.pubblicazioni.enea.it/le-pubblicazioni-enea/edizioni-enea/anno-2024/high-performance-computing-on-cresco-infrastructure-research-activities-and-result-2023.html","pdf_url":"https://www.pubblicazioni.enea.it/download.html?task=download.send&id=719:high-performance-computing-on-cresco-infrastructure-research-activities-and-result-2023&catid=3","source":{"id":"https://openalex.org/S4306402033","display_name":"Florence Research (University of Florence)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I45084792","host_organization_name":"University of Florence","host_organization_lineage":["https://openalex.org/I45084792"],"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":null,"raw_type":"info:eu-repo/semantics/bookPart"},"volume":null,"type":"book-chapter","is_traditional":true,"indexed_in":[],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://www.pubblicazioni.enea.it/download.html?task=download.send&id=719:high-performance-computing-on-cresco-infrastructure-research-activities-and-result-2023&catid=3","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5047298129","display_name":"Marina Macchiagodena","orcid":"https://orcid.org/0000-0002-3151-718X","observed_orcids":["https://orcid.org/0000-0002-3151-718X"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Marina Macchiagodena","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":null,"display_name":"Marco Pagliai","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Marco Pagliai","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5072028484","display_name":"Piero Procacci","orcid":"https://orcid.org/0000-0003-2667-3847","observed_orcids":["https://orcid.org/0000-0003-2667-3847"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Piero Procacci","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":true,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.5083000063896179,"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":0.5083000063896179,"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/T10118","display_name":"SARS-CoV-2 and COVID-19 Research","score":0.3905999958515167,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"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/T10044","display_name":"Protein Structure and Dynamics","score":0.03290000185370445,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/nirmatrelvir-ritonavir","display_name":"nirmatrelvir/ritonavir","score":0.8569999933242798},{"id":"https://openalex.org/keywords/nirmatrelvir","display_name":"nirmatrelvir","score":0.9890000224113464},{"id":"https://openalex.org/keywords/main-protease","display_name":"main protease","score":0.9929999709129333},{"id":"https://openalex.org/keywords/covalent-inhibitors","display_name":"covalent inhibitors","score":0.7020000219345093},{"id":"https://openalex.org/keywords/noncovalent-binding","display_name":"non-covalent binding","score":0.8119999766349792},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.6150000095367432},{"id":"https://openalex.org/keywords/protonation","display_name":"protonation","score":0.5400000214576721},{"id":"https://openalex.org/keywords/catalytic-dyad","display_name":"catalytic dyad","score":0.9449999928474426},{"id":"https://openalex.org/keywords/binding-strength","display_name":"binding strength","score":0.6489999890327454},{"id":"https://openalex.org/keywords/inhibition-mechanism","display_name":"inhibition mechanism","score":0.7889999747276306},{"id":"https://openalex.org/keywords/covid-19-antivirals","display_name":"COVID-19 antiviral drugs","score":0.7039999961853027}],"concepts":[{"id":"https://openalex.org/C180577832","wikidata":"https://www.wikidata.org/wiki/Q127920","display_name":"Covalent bond","level":2,"score":0.6564000248908997},{"id":"https://openalex.org/C30095370","wikidata":"https://www.wikidata.org/wiki/Q899488","display_name":"Protonation","level":3,"score":0.5842999815940857},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.552299976348877},{"id":"https://openalex.org/C2776714187","wikidata":"https://www.wikidata.org/wiki/Q212410","display_name":"Protease","level":3,"score":0.5418000221252441},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.5375000238418579},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5175999999046326},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.48429998755455017},{"id":"https://openalex.org/C190475519","wikidata":"https://www.wikidata.org/wiki/Q544384","display_name":"Massively parallel","level":2,"score":0.4697999954223633},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.44119998812675476},{"id":"https://openalex.org/C2780841128","wikidata":"https://www.wikidata.org/wiki/Q5073781","display_name":"Characterization (materials science)","level":2,"score":0.43970000743865967},{"id":"https://openalex.org/C74859849","wikidata":"https://www.wikidata.org/wiki/Q2466686","display_name":"Non-equilibrium thermodynamics","level":2,"score":0.4090000092983246},{"id":"https://openalex.org/C2984729377","wikidata":"https://www.wikidata.org/wiki/Q5757669","display_name":"High pressure","level":2,"score":0.3962000012397766},{"id":"https://openalex.org/C2993359049","wikidata":"https://www.wikidata.org/wiki/Q7575016","display_name":"Catalytic efficiency","level":3,"score":0.3334999978542328},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.33090001344680786},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.32710000872612},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.3089999854564667},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.30489999055862427},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.2994000017642975},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.29739999771118164},{"id":"https://openalex.org/C168167062","wikidata":"https://www.wikidata.org/wiki/Q1117970","display_name":"Component (thermodynamics)","level":2,"score":0.29490000009536743},{"id":"https://openalex.org/C89611455","wikidata":"https://www.wikidata.org/wiki/Q6804646","display_name":"Mechanism (biology)","level":2,"score":0.28619998693466187},{"id":"https://openalex.org/C83283714","wikidata":"https://www.wikidata.org/wiki/Q121117","display_name":"Supercomputer","level":2,"score":0.28130000829696655},{"id":"https://openalex.org/C57992300","wikidata":"https://www.wikidata.org/wiki/Q2066956","display_name":"Potency","level":3,"score":0.2745000123977661},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.2680000066757202},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2596000134944916},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.25760000944137573},{"id":"https://openalex.org/C527412718","wikidata":"https://www.wikidata.org/wiki/Q855395","display_name":"Interpretation (philosophy)","level":2,"score":0.2565999925136566},{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.2563000023365021},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.2529999911785126},{"id":"https://openalex.org/C3018522384","wikidata":"https://www.wikidata.org/wiki/Q127920","display_name":"Covalent binding","level":3,"score":0.25200000405311584},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.24879999458789825},{"id":"https://openalex.org/C192209626","wikidata":"https://www.wikidata.org/wiki/Q190909","display_name":"Focus (optics)","level":2,"score":0.2468000054359436},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.24629999697208405},{"id":"https://openalex.org/C2984217123","wikidata":"https://www.wikidata.org/wiki/Q25099949","display_name":"Structure function","level":2,"score":0.22589999437332153},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.22519999742507935},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.21459999680519104},{"id":"https://openalex.org/C2777735830","wikidata":"https://www.wikidata.org/wiki/Q6507061","display_name":"Molecular binding","level":3,"score":0.2126999944448471},{"id":"https://openalex.org/C148898269","wikidata":"https://www.wikidata.org/wiki/Q1108792","display_name":"Kinetics","level":2,"score":0.21070000529289246},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.2079000025987625},{"id":"https://openalex.org/C513720949","wikidata":"https://www.wikidata.org/wiki/Q1778729","display_name":"Carbon nanotube","level":2,"score":0.20659999549388885}],"mesh":[],"locations_count":1,"locations":[{"id":"pmh:oai:flore.unifi.it:2158/1412772","doi":null,"is_oa":true,"landing_page_url":"https://www.pubblicazioni.enea.it/le-pubblicazioni-enea/edizioni-enea/anno-2024/high-performance-computing-on-cresco-infrastructure-research-activities-and-result-2023.html","pdf_url":"https://www.pubblicazioni.enea.it/download.html?task=download.send&id=719:high-performance-computing-on-cresco-infrastructure-research-activities-and-result-2023&catid=3","source":{"id":"https://openalex.org/S4306402033","display_name":"Florence Research (University of Florence)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I45084792","host_organization_name":"University of Florence","host_organization_lineage":["https://openalex.org/I45084792"],"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":null,"raw_type":"info:eu-repo/semantics/bookPart"}],"best_oa_location":{"id":"pmh:oai:flore.unifi.it:2158/1412772","doi":null,"is_oa":true,"landing_page_url":"https://www.pubblicazioni.enea.it/le-pubblicazioni-enea/edizioni-enea/anno-2024/high-performance-computing-on-cresco-infrastructure-research-activities-and-result-2023.html","pdf_url":"https://www.pubblicazioni.enea.it/download.html?task=download.send&id=719:high-performance-computing-on-cresco-infrastructure-research-activities-and-result-2023&catid=3","source":{"id":"https://openalex.org/S4306402033","display_name":"Florence Research (University of Florence)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I45084792","host_organization_name":"University of Florence","host_organization_lineage":["https://openalex.org/I45084792"],"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":null,"raw_type":"info:eu-repo/semantics/bookPart"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320319254","display_name":"EUROfusion","ror":null},{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320322007","display_name":"Ministry of Environment","ror":"https://ror.org/04xmt0833"},{"id":"https://openalex.org/F4320324632","display_name":"Ministero dello Sviluppo Economico","ror":"https://ror.org/011z3ff80"},{"id":"https://openalex.org/F4320331680","display_name":"Agenzia Nazionale per le Nuove Tecnologie, l'Energia e lo Sviluppo Economico Sostenibile","ror":"https://ror.org/02an8es95"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W6991522554.pdf","grobid_xml":"https://content.openalex.org/works/W6991522554.grobid-xml"},"referenced_works_count":123,"referenced_works":["https://openalex.org/W1831401007","https://openalex.org/W1859117663","https://openalex.org/W1896708637","https://openalex.org/W1973062929","https://openalex.org/W1989582360","https://openalex.org/W1994536648","https://openalex.org/W2004369921","https://openalex.org/W2018658338","https://openalex.org/W2024060531","https://openalex.org/W2025620572","https://openalex.org/W2030948026","https://openalex.org/W2033657147","https://openalex.org/W2050257405","https://openalex.org/W2070021921","https://openalex.org/W2070509435","https://openalex.org/W2074915491","https://openalex.org/W2083519349","https://openalex.org/W2084059271","https://openalex.org/W2084861373","https://openalex.org/W2090037139","https://openalex.org/W2090366385","https://openalex.org/W2091548199","https://openalex.org/W2092950915","https://openalex.org/W2098497185","https://openalex.org/W2101249563","https://openalex.org/W2103324856","https://openalex.org/W2105668062","https://openalex.org/W2109154308","https://openalex.org/W2145619687","https://openalex.org/W2151033954","https://openalex.org/W2161212572","https://openalex.org/W2162618509","https://openalex.org/W2229187524","https://openalex.org/W2252575065","https://openalex.org/W2267962174","https://openalex.org/W2293954090","https://openalex.org/W2295297857","https://openalex.org/W2332009504","https://openalex.org/W2344228791","https://openalex.org/W2401568148","https://openalex.org/W2416744721","https://openalex.org/W2470258573","https://openalex.org/W2523898334","https://openalex.org/W2534494590","https://openalex.org/W2551092411","https://openalex.org/W2555451680","https://openalex.org/W2594764564","https://openalex.org/W2605580539","https://openalex.org/W2623172571","https://openalex.org/W2738924259","https://openalex.org/W2740728714","https://openalex.org/W2747734803","https://openalex.org/W2759860642","https://openalex.org/W2761461280","https://openalex.org/W2768705468","https://openalex.org/W2769885858","https://openalex.org/W2792416760","https://openalex.org/W2797715364","https://openalex.org/W2800968671","https://openalex.org/W2806123558","https://openalex.org/W2810076504","https://openalex.org/W2883604250","https://openalex.org/W2884749614","https://openalex.org/W2898514070","https://openalex.org/W2904111278","https://openalex.org/W2917897282","https://openalex.org/W2946610195","https://openalex.org/W2951772479","https://openalex.org/W2952052372","https://openalex.org/W2952746258","https://openalex.org/W2952940726","https://openalex.org/W2963559317","https://openalex.org/W2965687745","https://openalex.org/W2979676551","https://openalex.org/W2983708274","https://openalex.org/W2992166152","https://openalex.org/W2994813193","https://openalex.org/W2996374806","https://openalex.org/W3005268570","https://openalex.org/W3008633774","https://openalex.org/W3015060795","https://openalex.org/W3015399432","https://openalex.org/W3016280944","https://openalex.org/W3025047103","https://openalex.org/W3025949386","https://openalex.org/W3028139885","https://openalex.org/W3035057809","https://openalex.org/W3038841557","https://openalex.org/W3084920415","https://openalex.org/W3086850981","https://openalex.org/W3090392603","https://openalex.org/W3091921516","https://openalex.org/W3092624702","https://openalex.org/W3125762071","https://openalex.org/W3133366053","https://openalex.org/W3155545561","https://openalex.org/W3157778299","https://openalex.org/W3158451117","https://openalex.org/W3180780036","https://openalex.org/W3186003738","https://openalex.org/W3212627142","https://openalex.org/W4205374539","https://openalex.org/W4220950749","https://openalex.org/W4226138132","https://openalex.org/W4239096327","https://openalex.org/W4280529131","https://openalex.org/W4280595022","https://openalex.org/W4282946267","https://openalex.org/W4285049090","https://openalex.org/W4285392618","https://openalex.org/W4292156489","https://openalex.org/W4296312299","https://openalex.org/W4320496592","https://openalex.org/W4362585637","https://openalex.org/W4366590849","https://openalex.org/W4381248658","https://openalex.org/W4385996581","https://openalex.org/W4387164156","https://openalex.org/W4387559455","https://openalex.org/W4391262980","https://openalex.org/W4392542890","https://openalex.org/W6931031300","https://openalex.org/W6963026094"],"related_works":["https://openalex.org/W4280575465","https://openalex.org/W4283686954","https://openalex.org/W4307862769","https://openalex.org/W4379184262","https://openalex.org/W4295808095","https://openalex.org/W4415992973","https://openalex.org/W3203241055","https://openalex.org/W7028344057","https://openalex.org/W4399968702","https://openalex.org/W4392656080"],"abstract_inverted_index":{"Using":[0],"massively":[1],"parallel":[2],"equilibrium":[3],"and":[4,51,63],"nonequilibrium":[5],"molecular":[6],"dynamics":[7],"simulation":[8],"techniques,":[9],"we":[10],"examine":[11],"the":[12,16,20,25,30,38,41,49,52,60,67,70],"non-covalent":[13],"association":[14],"of":[15,19,37,40,48,69],"active":[17],"principle":[18],"Paxlovid":[21],"anti-Covid-19":[22],"formulation,":[23],"namely":[24],"covalent":[26,73],"binder":[27],"Nirmatrelvir,":[28],"with":[29],"SARS-Cov-2":[31],"main":[32,71],"protease":[33,72],"as":[34,64],"a":[35],"function":[36],"protonation":[39],"HIS41-CYS145":[42],"catalytic":[43],"dyad.":[44],"The":[45],"structural":[46],"characterization":[47],"complexes":[50],"computed":[53],"binding":[54],"strengths":[55],"provide":[56],"valuable":[57],"clues":[58],"on":[59],"inhibition":[61],"mechanism":[62],"to":[65],"how":[66],"potency":[68],"inhibitors":[74],"could":[75],"be":[76],"improved.":[77]},"counts_by_year":[],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2025-10-10T00:00:00"}