{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,31]],"date-time":"2026-08-31T09:16:49Z","timestamp":1788167809536,"version":"build-2803163510"},"reference-count":64,"publisher":"American Chemical Society (ACS)","issue":"16","license":[{"start":{"date-parts":[[2026,8,10]],"date-time":"2026-08-10T00:00:00Z","timestamp":1786320000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/R029407\/1"],"award-info":[{"award-number":["EP\/R029407\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000274","name":"British Heart Foundation","doi-asserted-by":"publisher","award":["FS\/4yPhD\/F\/24\/34206"],"award-info":[{"award-number":["FS\/4yPhD\/F\/24\/34206"]}],"id":[{"id":"10.13039\/501100000274","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000274","name":"British Heart Foundation","doi-asserted-by":"publisher","award":["FS\/PhD\/25\/29771"],"award-info":[{"award-number":["FS\/PhD\/25\/29771"]}],"id":[{"id":"10.13039\/501100000274","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000274","name":"British Heart Foundation","doi-asserted-by":"publisher","award":["PG\/24\/12091"],"award-info":[{"award-number":["PG\/24\/12091"]}],"id":[{"id":"10.13039\/501100000274","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/na","name":"Advanced Computing Research Centre, University of Bristol","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,8,24]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The voltage-gated potassium channel hERG (Kv11.1) plays a central role in cardiac repolarisation by mediating the rapid delayed rectifier K+ current (IKr). Blockage of hERG by small molecules can lead to delayed repolarisation, QT interval prolongation, and potentially fatal arrhythmias, making the channel a critical focus in drug safety screening. Despite extensive pharmacological and electrophysiological characterization, a complete structural understanding of hERG gating remains limited by the absence of an experimentally determined closed-state structure. Here, we use AI-based structural modeling to predict and compare candidate closed conformations of hERG. Building on recent work in which AlphaFold2 (AF2) predictions guided by engineered structural templates captured closed and inactivated states, we applied the emerging protein structure predictor, Chai-1, which employs a single-sequence, language model-based approach independent of multiple-sequence alignments (MSAs). The resulting Chai-1 hERG model was compared with the AF2-derived closed structure, a homology model based on the Rattus norvegicus EAG channel, and an experimentally resolved open-state cryo-EM structure. We assessed these models using a combination of all-atom and coarse-grained molecular dynamics simulations, analyzing protein dynamics, pore geometry, gating residue orientation, hydration, and lipid interactions. The Chai-1 and AF2 models displayed strong structural and dynamic agreement, both adopting compact, non-conductive conformations consistent with a physiologically closed-pore state. When run using an MSA, the Chai-1 predictions sample additional conformations with a distinct positioning of the voltage sensing domain (VSD) gating residues. Our molecular dynamics data reveal insights into pore and VSD dynamics, and support a previously identified role for ceramide binding at the M651 residue. Our findings support the plausibility of AI-derived closed-pore state hERG models and underscore the growing potential of deep learning-based protein structure prediction to identify previously uncharacterized, pharmacologically relevant conformations of membrane proteins. Further, our Chai-1 derived closed-pore state model expands our structural insights into hERG gating and may have utility for investigation of drug-hERG interactions.<\/jats:p>","DOI":"10.1021\/acs.jcim.6c01219","type":"journal-article","created":{"date-parts":[[2026,8,10]],"date-time":"2026-08-10T20:02:29Z","timestamp":1786392149000},"page":"10227-10241","source":"Crossref","is-referenced-by-count":0,"title":["Integrating AI and Molecular Modeling for Structural\nPrediction of a Closed-Pore State of the hERG Channel"],"prefix":"10.1021","volume":"66","author":[{"given":"Catherine","family":"Upex","sequence":"first","affiliation":[{"name":"Bristol Royal Infirmary , , Upper Maudlin Street , ,","place":["Bristol, United Kingdom, BS2 8HW"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Thomas","family":"Osborne","sequence":"additional","affiliation":[{"name":"University Walk , , ,","place":["Bristol, United Kingdom, BS2 8HW"]},{"name":"University Walk , , ,","place":["Bristol, United Kingdom, BS8 1TD"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Giovanni","family":"Biglino","sequence":"additional","affiliation":[{"name":"Bristol Royal Infirmary , , Upper Maudlin Street , ,","place":["Bristol, United Kingdom, BS2 8HW"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jules C.","family":"Hancox","sequence":"additional","affiliation":[{"name":"University Walk , , ,","place":["Bristol, United Kingdom, BS2 8HW"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1820-7993","authenticated-orcid":true,"given":"Robin A.","family":"Corey","sequence":"additional","affiliation":[{"name":"University Walk , , ,","place":["Bristol, United Kingdom, BS8 1TD"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,10]]},"reference":[{"key":"2026083104303130200_cit1","doi-asserted-by":"publisher","first-page":"1572","DOI":"10.3389\/fphar.2019.01572","article-title":"An Update\non the Structure of hERG","volume":"10","author":"Butler","year":"2019","journal-title":"Front. Pharmacol."},{"issue":"2","key":"2026083104303130200_cit2","doi-asserted-by":"publisher","first-page":"118","DOI":"10.1016\/j.pharmthera.2008.05.009","article-title":"The hERG Potassium\nChannel and hERG Screening for Drug-Induced Torsades de Pointes","volume":"119","author":"Hancox","year":"2008","journal-title":"Pharmacol. Ther."},{"issue":"7083","key":"2026083104303130200_cit3","doi-asserted-by":"publisher","first-page":"463","DOI":"10.1038\/nature04710","article-title":"hERG Potassium\nChannels and Cardiac Arrhythmia","volume":"440","author":"Sanguinetti","year":"2006","journal-title":"Nature"},{"issue":"5","key":"2026083104303130200_cit4","doi-asserted-by":"publisher","first-page":"895","DOI":"10.1093\/cvr\/cvz013","article-title":"A Current\nUnderstanding of Drug-Induced QT Prolongation and Its Implications\nfor Anticancer Therapy","volume":"115","author":"Roden","year":"2019","journal-title":"Cardiovasc. Res."},{"issue":"11","key":"2026083104303130200_cit5","doi-asserted-by":"publisher","first-page":"1926","DOI":"10.1016\/j.str.2024.08.021","article-title":"Improved Higher\nResolution\nCryo-EM Structures Reveal the Binding Modes of hERG Channel Inhibitors","volume":"32","author":"Miyashita","year":"2024","journal-title":"Structure"},{"issue":"1","key":"2026083104303130200_cit6","doi-asserted-by":"publisher","first-page":"7470","DOI":"10.1038\/s41467-024-51208-w","article-title":"Potassium\nDependent Structural Changes in the Selectivity Filter of HERG Potassium\nChannels","volume":"15","author":"Lau","year":"2024","journal-title":"Nat. Commun."},{"issue":"3","key":"2026083104303130200_cit7","doi-asserted-by":"publisher","first-page":"422","DOI":"10.1016\/j.cell.2017.03.048","article-title":"Cryo-EM Structure of the Open Human\nEther-a\u0300-Go-Go\n-Related K + Channel hERG","volume":"169","author":"Wang","year":"2017","journal-title":"Cell"},{"issue":"5","key":"2026083104303130200_cit8","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.abd6203","article-title":"Mechanism\nof C-Type Inactivation in the hERG Potassium Channel","volume":"7","author":"Li","year":"2021","journal-title":"Sci. Adv."},{"issue":"6300","key":"2026083104303130200_cit9","doi-asserted-by":"publisher","first-page":"664","DOI":"10.1126\/science.aaf8070","article-title":"Structure of the Voltage-Gated K+ Channel\nEag1 Reveals an Alternative Voltage Sensing Mechanism","volume":"353","author":"Whicher","year":"2016","journal-title":"Science"},{"issue":"4","key":"2026083104303130200_cit10","doi-asserted-by":"publisher","DOI":"10.1016\/j.heliyon.2019.e01429","article-title":"Functional\nand Pharmacological Characterization of an S5 Domain hERG Mutation\nAssociated with Short QT Syndrome","volume":"5","author":"Butler","year":"2019","journal-title":"Heliyon"},{"issue":"1","key":"2026083104303130200_cit11","doi-asserted-by":"publisher","first-page":"165","DOI":"10.1038\/s42003-022-03074-9","article-title":"Molecular Dynamics Simulations Suggest\nPossible Activation and Deactivation Pathways in the hERG Channel","volume":"5","author":"Costa","year":"2022","journal-title":"Commun. Biol."},{"issue":"1","key":"2026083104303130200_cit12","doi-asserted-by":"publisher","first-page":"2325032","DOI":"10.1080\/19336950.2024.2325032","article-title":"Structural\nModeling of Ion Channels\nUsing AlphaFold2, RoseTTAFold2, and ESMFold","volume":"18","author":"Nguyen","year":"2024","journal-title":"Channels (Austin)"},{"issue":"2","key":"2026083104303130200_cit13","doi-asserted-by":"publisher","DOI":"10.1085\/jgp.202413705","article-title":"Exploring\nVoltage-Gated Sodium Channel\nConformations and Protein-Protein Interactions Using AlphaFold2","volume":"158","author":"Lopez-Mateos","year":"2026","journal-title":"J. Gen. Physiol."},{"key":"2026083104303130200_cit14","doi-asserted-by":"publisher","first-page":"RP104901","DOI":"10.7554\/eLife.104901","article-title":"Harnessing\nAlphaFold to Reveal hERG Channel Conformational State Secrets","volume":"13","author":"Ngo","year":"2025","journal-title":"eLife"},{"issue":"3","key":"2026083104303130200_cit15","doi-asserted-by":"publisher","first-page":"338a","DOI":"10.1016\/j.bpj.2023.11.2055","article-title":"Driving\nAlphaFold\nto Sample Different hERG Channel Conformations: Insights into State-Specific\nDrug Interactions and Channel Gating Dynamics","volume":"123","author":"Ngo","year":"2024","journal-title":"Biophys. J."},{"key":"2026083104303130200_cit16","doi-asserted-by":"publisher","first-page":"615955","DOI":"10.1101\/2024.10.10.615955","article-title":"Chai-1: Decoding the\nMolecular Interactions of Life","author":"Boitreaud","year":"2024","journal-title":"bioRxiv"},{"issue":"Pt 1","key":"2026083104303130200_cit17","doi-asserted-by":"publisher","first-page":"117257","DOI":"10.1016\/j.bcp.2025.117257","article-title":"Noncanonical Pharmacological\nInhibition of the hERG K+ Channel by a Synthetic Cannabinoid","volume":"242","author":"Cheng","year":"2025","journal-title":"Biochem. Pharmacol."},{"issue":"1","key":"2026083104303130200_cit18","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1007\/s00018-021-04112-1","article-title":"Ins and Outs of AlphaFold2\nTransmembrane Protein Structure Predictions","volume":"79","author":"Hegedu\u030bs","year":"2022","journal-title":"Cell. Mol. Life Sci."},{"issue":"1","key":"2026083104303130200_cit19","doi-asserted-by":"publisher","first-page":"20283","DOI":"10.1038\/s41598-023-47204-7","article-title":"How AlphaFold2\nShaped the Structural\nCoverage of the Human Transmembrane Proteome","volume":"13","author":"Jambrich","year":"2023","journal-title":"Sci. Rep."},{"issue":"D1","key":"2026083104303130200_cit20","doi-asserted-by":"publisher","first-page":"D517","DOI":"10.1093\/nar\/gkac928","article-title":"TmAlphaFold\nDatabase: Membrane Localization\nand Evaluation of AlphaFold2 Predicted Alpha-Helical Transmembrane\nProtein Structures","volume":"51","author":"Dobson","year":"2023","journal-title":"Nucleic Acids Res."},{"issue":"11","key":"2026083104303130200_cit21","doi-asserted-by":"publisher","first-page":"1873","DOI":"10.1002\/prot.26382","article-title":"Multi-State Modeling\nof G-Protein Coupled Receptors at Experimental\nAccuracy","volume":"90","author":"Heo","year":"2022","journal-title":"Proteins"},{"key":"2026083104303130200_cit22","doi-asserted-by":"publisher","first-page":"baad008","DOI":"10.1093\/database\/baad008","article-title":"A Database of Transmembrane Regions in the Human Proteome\nPredicted by AlphaFold","volume":"2023","author":"Pei","year":"2023","journal-title":"Database (Oxford)"},{"issue":"3","key":"2026083104303130200_cit23","doi-asserted-by":"publisher","first-page":"169","DOI":"10.1007\/s00232-005-0812-1","article-title":"Interactions between\nCharged Residues in the Transmembrane\nSegments of the Voltage-Sensing Domain in the hERG Channel","volume":"207","author":"Zhang","year":"2005","journal-title":"J. Membr. Biol."},{"issue":"6","key":"2026083104303130200_cit24","doi-asserted-by":"publisher","first-page":"599","DOI":"10.1085\/jgp.200308788","article-title":"Negative Charges\nin the Transmembrane Domains of the HERG K Channel Are Involved in\nthe Activation- and Deactivation-Gating Processes","volume":"121","author":"Liu","year":"2003","journal-title":"J. Gen. Physiol."},{"issue":"2\u20133","key":"2026083104303130200_cit25","doi-asserted-by":"publisher","first-page":"59","DOI":"10.1007\/s00249-013-0940-y","article-title":"External Protons\nDestabilize the Activated Voltage Sensor in hERG Channels","volume":"43","author":"Shi","year":"2014","journal-title":"Eur. Biophys. J."},{"issue":"1","key":"2026083104303130200_cit26","doi-asserted-by":"publisher","first-page":"7126","DOI":"10.1038\/s41467-025-62472-9","article-title":"Voltage Sensor Conformations Induced\nby LQTS-Associated Mutations\nin hERG Potassium Channels","volume":"16","author":"Chan","year":"2025","journal-title":"Nat. Commun."},{"issue":"17","key":"2026083104303130200_cit27","doi-asserted-by":"publisher","first-page":"3353","DOI":"10.1016\/j.jmb.2019.06.003","article-title":"CHAP: A Versatile Tool for the Structural\nand Functional Annotation of Ion Channel Pores","volume":"431","author":"Klesse","year":"2019","journal-title":"J. Mol. Biol."},{"issue":"1","key":"2026083104303130200_cit28","doi-asserted-by":"publisher","first-page":"1409","DOI":"10.1038\/s41467-021-21681-8","article-title":"Lipid Regulation\nof hERG1 Channel Function","volume":"12","author":"Miranda","year":"2021","journal-title":"Nat. Commun."},{"issue":"1","key":"2026083104303130200_cit29","doi-asserted-by":"publisher","first-page":"687","DOI":"10.1021\/ct300646g","article-title":"Improved Parameters for the Martini Coarse-Grained\nProtein Force Field","volume":"9","author":"de Jong","year":"2013","journal-title":"J. Chem. Theory Comput."},{"issue":"4","key":"2026083104303130200_cit30","doi-asserted-by":"publisher","first-page":"382","DOI":"10.1038\/s41592-021-01098-3","article-title":"Martini 3: A General Purpose Force\nField for Coarse-Grained\nMolecular Dynamics","volume":"18","author":"Souza","year":"2021","journal-title":"Nat. Methods"},{"issue":"2","key":"2026083104303130200_cit31","doi-asserted-by":"publisher","first-page":"1188","DOI":"10.1021\/acs.jctc.1c00708","article-title":"PyLipID: A Python\nPackage for Analysis of Protein-Lipid Interactions from Molecular\nDynamics Simulations","volume":"18","author":"Song","year":"2022","journal-title":"J. Chem. Theory Comput."},{"issue":"6557","key":"2026083104303130200_cit32","doi-asserted-by":"publisher","first-page":"871","DOI":"10.1126\/science.abj8754","article-title":"Accurate Prediction\nof Protein Structures and Interactions Using a Three-Track Neural\nNetwork","volume":"373","author":"Baek","year":"2021","journal-title":"Science"},{"issue":"6637","key":"2026083104303130200_cit33","doi-asserted-by":"publisher","first-page":"1123","DOI":"10.1126\/science.ade2574","article-title":"Evolutionary-Scale Prediction of Atomic-Level Protein Structure with\na Language Model","volume":"379","author":"Lin","year":"2023","journal-title":"Science"},{"key":"2026083104303130200_cit34","doi-asserted-by":"publisher","first-page":"615955","DOI":"10.1101\/2024.10.10.615955","article-title":"Chai-1: Decoding the Molecular Interactions\nof Life","author":"Boitreaud","year":"2024","journal-title":"bioRxiv"},{"issue":"10","key":"2026083104303130200_cit35","doi-asserted-by":"publisher","first-page":"2760","DOI":"10.1021\/ci300353u","article-title":"Modeling of Open,\nClosed, and Open-Inactivated States of the hERG1 Channel: Structural\nMechanisms of the State-Dependent Drug Binding","volume":"52","author":"Durdagi","year":"2012","journal-title":"J. Chem. Inf. Model."},{"issue":"3","key":"2026083104303130200_cit36","doi-asserted-by":"publisher","first-page":"542a","DOI":"10.1016\/j.bpj.2016.11.2929","article-title":"State-Dependent Structural Modeling\nand Atomistic Simulations of the hERG Potassium Channel","volume":"112","author":"DeMarco","year":"2017","journal-title":"Biophys. J."},{"issue":"19","key":"2026083104303130200_cit37","doi-asserted-by":"publisher","first-page":"3291","DOI":"10.1016\/j.bpj.2025.08.033","article-title":"AlphaFold2 Captures\nConformational Transitions in the Voltage-Gated\nChannel Superfamily","volume":"124","author":"Tao","year":"2025","journal-title":"Biophys. J."},{"key":"2026083104303130200_cit38","doi-asserted-by":"publisher","first-page":"715988","DOI":"10.64898\/2026.04.05.715988","article-title":"Allosteric\nMechanisms Underlying Long QT Syndrome Type 2 (LQT2)-Associated Mutations\nin hERG Channels","author":"Kongmeneck","year":"2026","journal-title":"bioRxiv"},{"issue":"22","key":"2026083104303130200_cit39","doi-asserted-by":"publisher","first-page":"8362","DOI":"10.1073\/pnas.1205993109","article-title":"Voltage-Sensor\nCycle Fully Described","volume":"109","author":"Domene","year":"2012","journal-title":"Proc. Natl. Acad. Sci.\nU. S. A."},{"issue":"2","key":"2026083104303130200_cit40","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0031640","article-title":"The S4-S5\nLinker Acts as a Signal Integrator for HERG\nK+ Channel Activation and Deactivation Gating","volume":"7","author":"Ng","year":"2012","journal-title":"PLoS One"},{"issue":"6","key":"2026083104303130200_cit41","doi-asserted-by":"publisher","first-page":"1358","DOI":"10.1021\/ci4000739","article-title":"Interactions\nbetween Voltage Sensor and Pore Domains in a hERG K+ Channel\nModel from Molecular Simulations and the Effects of a Voltage Sensor\nMutation","volume":"53","author":"Colenso","year":"2013","journal-title":"J. Chem. Inf. Model."},{"issue":"7","key":"2026083104303130200_cit42","doi-asserted-by":"publisher","first-page":"1069","DOI":"10.1007\/s00424-018-2135-y","article-title":"Functional Characterization\nof Kv11.1 (hERG) Potassium Channels Split in the Voltage-Sensing Domain","volume":"470","author":"de la Pen\u0303a","year":"2018","journal-title":"Pflugers Arch."},{"issue":"8","key":"2026083104303130200_cit43","doi-asserted-by":"publisher","first-page":"100596","DOI":"10.1016\/j.jlr.2024.100596","article-title":"Novel Insights into\nthe Modulation of the Voltage-Gated Potassium Channel KV1.3 Activation\nGating by Membrane Ceramides","volume":"65","author":"Cs Szabo","year":"2024","journal-title":"J. Lipid Res."},{"key":"2026083104303130200_cit44","doi-asserted-by":"publisher","first-page":"109520","DOI":"10.1016\/j.abb.2023.109520","article-title":"Inactivation of\nPotassium Channels by Ceramide in Rat Pancreatic \u03b2-Cells","volume":"735","author":"Quiroz-Acosta","year":"2023","journal-title":"Arch. Biochem. Biophys."},{"issue":"1","key":"2026083104303130200_cit45","doi-asserted-by":"publisher","first-page":"C74","DOI":"10.1152\/ajpcell.00462.2009","article-title":"Ceramide Modulates\nHERG Potassium Channel Gating by Translocation into Lipid Rafts","volume":"299","author":"Ganapathi","year":"2010","journal-title":"Am. J. Physiol. Cell Physiol."},{"issue":"23","key":"2026083104303130200_cit46","doi-asserted-by":"publisher","first-page":"7899","DOI":"10.1007\/s00018-021-03967-8","article-title":"Inhibition\nof the\nhERG Potassium Channel by Phenanthrene: A Polycyclic Aromatic Hydrocarbon\nPollutant","volume":"78","author":"Al-Moubarak","year":"2021","journal-title":"Cell. Mol. Life Sci."},{"key":"2026083104303130200_cit47","doi-asserted-by":"publisher","first-page":"07.010","DOI":"10.1016\/j.fmre.2025.07.010","article-title":"A Brief Guideline for\nthe Studies of Structure-Function Relationship of Ion Channels Using\nAlphaFold3","author":"Ke","year":"2025","journal-title":"Fundam. Res."},{"issue":"47","key":"2026083104303130200_cit48","doi-asserted-by":"publisher","DOI":"10.1002\/advs.202405436","article-title":"A Non-Invasive\nand DNA-Free Approach\nto Upregulate Mammalian Voltage-Gated Calcium Channels and Neuronal\nCalcium Signaling via Terahertz Stimulation","volume":"11","author":"Sun","year":"2024","journal-title":"Adv. Sci. (Weinh.)"},{"key":"2026083104303130200_cit49","doi-asserted-by":"publisher","first-page":"RP89719","DOI":"10.7554\/elife.89719","article-title":"Complexes of Vertebrate TMC1\/2 and CIB2\/3 Proteins\nForm Hair-Cell Mechanotransduction Cation Channels","volume":"12","author":"Giese","year":"2025","journal-title":"eLife"},{"issue":"3","key":"2026083104303130200_cit50","doi-asserted-by":"publisher","DOI":"10.1085\/jgp.202513938","article-title":"Deep Learning as a Generator of Sodium\nChannel State Hypotheses","volume":"158","author":"Schmidt","year":"2026","journal-title":"J. Gen. Physiol."},{"issue":"1","key":"2026083104303130200_cit51","doi-asserted-by":"publisher","first-page":"23712","DOI":"10.1038\/srep23712","article-title":"Structure of the Cyclic\nNucleotide-Binding Homology Domain of the hERG Channel and Its Insight\ninto Type 2 Long QT Syndrome","volume":"6","author":"Li","year":"2016","journal-title":"Sci. Rep."},{"issue":"1","key":"2026083104303130200_cit52","doi-asserted-by":"publisher","first-page":"4051","DOI":"10.1038\/s41467-025-58719-0","article-title":"Go\u0305Martini\n3: From Large Conformational Changes in Proteins to Environmental\nBias Corrections","volume":"16","author":"Souza","year":"2025","journal-title":"Nat. Commun."},{"issue":"W1","key":"2026083104303130200_cit53","doi-asserted-by":"publisher","first-page":"W296","DOI":"10.1093\/nar\/gky427","article-title":"SWISS-MODEL:\nHomology\nModelling of Protein Structures and Complexes","volume":"46","author":"Waterhouse","year":"2018","journal-title":"Nucleic Acids Res."},{"issue":"1","key":"2026083104303130200_cit54","doi-asserted-by":"publisher","first-page":"71","DOI":"10.1038\/nmeth.4067","article-title":"CHARMM36m: An Improved Force Field for Folded and Intrinsically\nDisordered Proteins","volume":"14","author":"Huang","year":"2017","journal-title":"Nat. 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