{"id":"https://openalex.org/W4377232857","doi":"https://doi.org/10.1021/acs.jcim.3c00105","title":"Elucidating Atomistic Insight into the Dynamical Responses of the SARS-CoV-2 Main Protease for the Binding of Remdesivir Analogues: Leveraging Molecular Mechanics To Decode the Inhibition Mechanism","display_name":"Elucidating Atomistic Insight into the Dynamical Responses of the SARS-CoV-2 Main Protease for the Binding of Remdesivir Analogues: Leveraging Molecular Mechanics To Decode the Inhibition Mechanism","publication_year":2023,"publication_date":"2023-05-22","ids":{"openalex":"https://openalex.org/W4377232857","doi":"https://doi.org/10.1021/acs.jcim.3c00105","pmid":"https://pubmed.ncbi.nlm.nih.gov/37216421"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c00105","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00105","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":null,"license_id":null,"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","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5032349124","display_name":"Pabitra Narayan Samanta","orcid":"https://orcid.org/0000-0001-7300-4959"},"institutions":[{"id":"https://openalex.org/I61937129","display_name":"Jackson State University","ror":"https://ror.org/01ecnnp60","country_code":"US","type":"education","lineage":["https://openalex.org/I4210141039","https://openalex.org/I61937129"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Pabitra Narayan Samanta","raw_affiliation_strings":["Interdisciplinary Center for Nanotoxicity, Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, Jackson, Mississippi 39217, United States"],"raw_orcid":"https://orcid.org/0000-0001-7300-4959","affiliations":[{"raw_affiliation_string":"Interdisciplinary Center for Nanotoxicity, Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, Jackson, Mississippi 39217, United States","institution_ids":["https://openalex.org/I61937129"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018734117","display_name":"D. Majumdar","orcid":"https://orcid.org/0000-0003-3445-0686"},"institutions":[{"id":"https://openalex.org/I61937129","display_name":"Jackson State University","ror":"https://ror.org/01ecnnp60","country_code":"US","type":"education","lineage":["https://openalex.org/I4210141039","https://openalex.org/I61937129"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Devashis Majumdar","raw_affiliation_strings":["Interdisciplinary Center for Nanotoxicity, Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, Jackson, Mississippi 39217, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Interdisciplinary Center for Nanotoxicity, Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, Jackson, Mississippi 39217, United States","institution_ids":["https://openalex.org/I61937129"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5026733952","display_name":"Jerzy Leszczy\u0144ski","orcid":"https://orcid.org/0000-0001-5290-6136"},"institutions":[{"id":"https://openalex.org/I61937129","display_name":"Jackson State University","ror":"https://ror.org/01ecnnp60","country_code":"US","type":"education","lineage":["https://openalex.org/I4210141039","https://openalex.org/I61937129"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Jerzy Leszczynski","raw_affiliation_strings":["Interdisciplinary Center for Nanotoxicity, Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, Jackson, Mississippi 39217, United States"],"raw_orcid":"https://orcid.org/0000-0001-5290-6136","affiliations":[{"raw_affiliation_string":"Interdisciplinary Center for Nanotoxicity, Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, Jackson, Mississippi 39217, United States","institution_ids":["https://openalex.org/I61937129"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5026733952"],"corresponding_institution_ids":["https://openalex.org/I61937129"],"apc_list":null,"apc_paid":null,"fwci":1.1115,"has_fulltext":false,"cited_by_count":6,"citation_normalized_percentile":{"value":0.80623252,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"63","issue":"11","first_page":"3404","last_page":"3422"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.998199999332428,"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/T10118","display_name":"SARS-CoV-2 and COVID-19 Research","score":0.998199999332428,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.7478620409965515},{"id":"https://openalex.org/keywords/molecular-mechanics","display_name":"Molecular mechanics","score":0.6601747274398804},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6591997146606445},{"id":"https://openalex.org/keywords/van-der-waals-force","display_name":"van der Waals force","score":0.56699538230896},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.538469672203064},{"id":"https://openalex.org/keywords/interaction-energy","display_name":"Interaction energy","score":0.48463279008865356},{"id":"https://openalex.org/keywords/energy-landscape","display_name":"Energy landscape","score":0.4727436304092407},{"id":"https://openalex.org/keywords/context","display_name":"Context (archaeology)","score":0.4673251211643219},{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.44206860661506653},{"id":"https://openalex.org/keywords/rational-design","display_name":"Rational design","score":0.42272037267684937},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.4200751483440399},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.418338805437088},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.18829160928726196},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.14842358231544495},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.13912200927734375},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1134122908115387},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.10774999856948853},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.0961574912071228}],"concepts":[{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7478620409965515},{"id":"https://openalex.org/C25057246","wikidata":"https://www.wikidata.org/wiki/Q1344441","display_name":"Molecular mechanics","level":3,"score":0.6601747274398804},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6591997146606445},{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.56699538230896},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.538469672203064},{"id":"https://openalex.org/C22499117","wikidata":"https://www.wikidata.org/wiki/Q2253702","display_name":"Interaction energy","level":3,"score":0.48463279008865356},{"id":"https://openalex.org/C119621388","wikidata":"https://www.wikidata.org/wiki/Q5377166","display_name":"Energy landscape","level":2,"score":0.4727436304092407},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.4673251211643219},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.44206860661506653},{"id":"https://openalex.org/C53105671","wikidata":"https://www.wikidata.org/wiki/Q14777816","display_name":"Rational design","level":2,"score":0.42272037267684937},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.4200751483440399},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.418338805437088},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.18829160928726196},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.14842358231544495},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.13912200927734375},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1134122908115387},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.10774999856948853},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0961574912071228},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000086782","descriptor_name":"Coronavirus 3C Proteases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000093485","descriptor_name":"COVID-19 Drug Treatment","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000093485","descriptor_name":"COVID-19 Drug Treatment","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000093485","descriptor_name":"COVID-19 Drug Treatment","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000249","descriptor_name":"Adenosine Monophosphate","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D000409","descriptor_name":"Alanine","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","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":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.3c00105","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00105","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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:37216421","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37216421","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}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.5199999809265137,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"awards":[{"id":"https://openalex.org/G8412113830","display_name":null,"funder_award_id":"HRD-1547754","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":66,"referenced_works":["https://openalex.org/W1968984443","https://openalex.org/W1976499671","https://openalex.org/W1986240377","https://openalex.org/W2035266068","https://openalex.org/W2035687084","https://openalex.org/W2037535298","https://openalex.org/W2070885633","https://openalex.org/W2097233276","https://openalex.org/W2105103540","https://openalex.org/W2105668062","https://openalex.org/W2106140689","https://openalex.org/W2132260239","https://openalex.org/W2132629607","https://openalex.org/W2134967712","https://openalex.org/W2147993766","https://openalex.org/W2158534713","https://openalex.org/W2166867592","https://openalex.org/W2168446943","https://openalex.org/W2313116527","https://openalex.org/W2330294152","https://openalex.org/W2404280981","https://openalex.org/W3001118548","https://openalex.org/W3007869605","https://openalex.org/W3011701533","https://openalex.org/W3015608194","https://openalex.org/W3020300207","https://openalex.org/W3021411957","https://openalex.org/W3023915741","https://openalex.org/W3023999991","https://openalex.org/W3025232799","https://openalex.org/W3035347731","https://openalex.org/W3036931136","https://openalex.org/W3037963889","https://openalex.org/W3083738738","https://openalex.org/W3094483665","https://openalex.org/W3097145107","https://openalex.org/W3107647937","https://openalex.org/W3109274291","https://openalex.org/W3113166651","https://openalex.org/W3131767541","https://openalex.org/W3132054000","https://openalex.org/W3152703278","https://openalex.org/W3153172107","https://openalex.org/W3165479483","https://openalex.org/W3168783480","https://openalex.org/W3171681979","https://openalex.org/W3179152893","https://openalex.org/W3183900570","https://openalex.org/W3185383228","https://openalex.org/W3208312080","https://openalex.org/W3209833474","https://openalex.org/W3212262184","https://openalex.org/W3214379431","https://openalex.org/W3215057857","https://openalex.org/W3215590980","https://openalex.org/W4205749506","https://openalex.org/W4205854655","https://openalex.org/W4210365826","https://openalex.org/W4210527626","https://openalex.org/W4221107345","https://openalex.org/W4224928586","https://openalex.org/W4225286967","https://openalex.org/W4226023710","https://openalex.org/W4226282795","https://openalex.org/W4281476185","https://openalex.org/W4303984032"],"related_works":["https://openalex.org/W2067207114","https://openalex.org/W2143156304","https://openalex.org/W1521945250","https://openalex.org/W1992757523","https://openalex.org/W1988431782","https://openalex.org/W1996895506","https://openalex.org/W3012401792","https://openalex.org/W4254536785","https://openalex.org/W2082344507","https://openalex.org/W2371548734"],"abstract_inverted_index":{"High":[0],"Resolution":[1],"Image":[2],"Download":[3],"MS":[4],"PowerPoint":[5],"Slide":[6],"To":[7,152],"combat":[8],"mischievous":[9],"coronavirus":[10],"disease":[11],"followed":[12],"by":[13,181],"continuous":[14],"upgrading":[15],"of":[16,27,36,52,63,74,95,112,120,128,136,157,159,170,205,208,225,243],"therapeutic":[17],"strategy":[18],"against":[19],"the":[20,23,34,46,50,60,68,75,96,109,113,118,125,137,141,146,154,160,168,177,183,203,209,215,221,226,235,241,249],"antibody-resistant":[21],"variants,":[22],"molecular":[24,80,89,250],"mechanistic":[25],"understanding":[26],"protein\u2013drug":[28],"interactions":[29,130,219,245],"is":[30,106],"a":[31],"prerequisite":[32],"in":[33,83,102,131],"context":[35],"target-specific":[37],"rational":[38],"drug":[39],"development.":[40],"Herein,":[41],"we":[42,163],"attempt":[43],"to":[44,107,117,145,195,234],"decipher":[45],"structural":[47,110],"basis":[48],"for":[49],"inhibition":[51],"SARS-CoV-2":[53],"main":[54],"protease":[55],"(M":[56],"pro":[57],")":[58],"through":[59],"elemental":[61],"analysis":[62,180],"potential":[64],"energy":[65,173,178,231,238],"landscape":[66],"and":[67,71,123,149,186,199,239],"associated":[69],"thermodynamic":[70],"kinetic":[72],"properties":[73],"enzyme\u2013inhibitor":[76],"complexes":[77],"using":[78],"automated":[79],"docking":[81],"calculations":[82],"conjunction":[84],"with":[85,220],"classical":[86],"force":[87],"field-based":[88],"dynamics":[90],"(MD)":[91],"simulations.":[92],"The":[93,189,228],"crux":[94],"scalable":[97],"all-atom":[98],"MD":[99],"simulations":[100],"consummated":[101],"explicit":[103],"solvent":[104],"media":[105],"capture":[108],"plasticity":[111],"viral":[114],"enzyme":[115],"due":[116],"binding":[119,148,171,191,236],"remdesivir":[121,210],"analogues":[122],"ascertain":[124],"subtle":[126],"interplay":[127],"noncovalent":[129],"stabilizing":[132],"specific":[133],"conformational":[134],"states":[135],"receptor":[138],"that":[139],"controls":[140],"biomolecular":[142],"processes":[143],"related":[144],"ligand":[147,161],"dissociation":[150],"kinetics.":[151],"unravel":[153],"critical":[155],"role":[156],"modulation":[158],"scaffold,":[162],"place":[164],"further":[165],"emphasis":[166],"on":[167],"estimation":[169],"free":[172,237],"as":[174,176,246],"well":[175],"decomposition":[179],"employing":[182],"generalized":[184],"Born":[185],"Poisson\u2013Boltzmann":[187],"models.":[188],"estimated":[190],"affinities":[192],"are":[193],"found":[194],"vary":[196],"between":[197],"\u221225.5":[198],"\u221261.2":[200],"kcal/mol.":[201],"Furthermore,":[202],"augmentation":[204],"inhibitory":[206],"efficacy":[207],"analogue":[211],"crucially":[212],"stems":[213],"from":[214,248],"van":[216],"der":[217],"Waals":[218],"active":[222],"site":[223],"residues":[224],"protease.":[227],"polar":[229],"solvation":[230],"contributes":[232],"unfavorably":[233],"annihilates":[240],"contribution":[242],"electrostatic":[244],"derived":[247],"mechanical":[251],"energies.":[252]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-10-10T00:00:00"}
