{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,4]],"date-time":"2026-09-04T16:15:17Z","timestamp":1788538517080,"version":"build-2803163510"},"reference-count":47,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T00:00:00Z","timestamp":1793491200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T00:00:00Z","timestamp":1793491200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T00:00:00Z","timestamp":1793491200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T00:00:00Z","timestamp":1793491200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T00:00:00Z","timestamp":1793491200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T00:00:00Z","timestamp":1793491200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T00:00:00Z","timestamp":1793491200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100002873","name":"Chulalongkorn University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100002873","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Molecular Graphics and Modelling"],"published-print":{"date-parts":[[2026,11]]},"DOI":"10.1016\/j.jmgm.2026.109525","type":"journal-article","created":{"date-parts":[[2026,7,24]],"date-time":"2026-07-24T15:59:17Z","timestamp":1784908757000},"page":"109525","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":0,"special_numbering":"C","title":["Cooperative roles of W882 and W996 in state-dependent dantrolene stabilization within the RyR1 P1 domain"],"prefix":"10.1016","volume":"148","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7098-5138","authenticated-orcid":false,"given":"Panisak","family":"Boonamnaj","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3076-3802","authenticated-orcid":false,"given":"Panyakorn","family":"Taweechat","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pisit","family":"Lerttanakij","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4233-8897","authenticated-orcid":false,"given":"Ras B.","family":"Pandey","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2788-3283","authenticated-orcid":false,"given":"Montserrat","family":"Sams\u00f3","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2167-5096","authenticated-orcid":false,"given":"Christian","family":"Schr\u00f6der","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8029-332X","authenticated-orcid":false,"given":"Pornthep","family":"Sompornpisut","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.jmgm.2026.109525_bib1","doi-asserted-by":"crossref","first-page":"34","DOI":"10.1038\/228034a0","article-title":"Calcium induced release of calcium from the sarcoplasmic reticulum of skinned skeletal muscle fibres","volume":"228","author":"Endo","year":"1970","journal-title":"Nature"},{"key":"10.1016\/j.jmgm.2026.109525_bib2","doi-asserted-by":"crossref","first-page":"717","DOI":"10.1038\/325717a0","article-title":"Involvement of dihydropyridine receptors in excitation\u2013contraction coupling in skeletal muscle","volume":"325","author":"Rios","year":"1987","journal-title":"Nature"},{"key":"10.1016\/j.jmgm.2026.109525_bib3","doi-asserted-by":"crossref","DOI":"10.1101\/cshperspect.a003996","article-title":"Ryanodine receptors: structure, expression, molecular details, and function in calcium release","volume":"2","author":"Lanner","year":"2010","journal-title":"Cold Spring Harbor Perspect. Biol."},{"key":"10.1016\/j.jmgm.2026.109525_bib4","doi-asserted-by":"crossref","first-page":"624","DOI":"10.1016\/j.nmd.2016.06.001","article-title":"217th ENMC International Workshop: RYR1-related myopathies, Naarden, the Netherlands, 29-31 January 2016","volume":"26","author":"Jungbluth","year":"2016","journal-title":"Neuromuscul. Disord."},{"key":"10.1016\/j.jmgm.2026.109525_bib5","doi-asserted-by":"crossref","first-page":"32","DOI":"10.1186\/s13395-020-00243-4","article-title":"Ryanodine receptor 1-related disorders: an historical perspective and proposal for a unified nomenclature","volume":"10","author":"Lawal","year":"2010","journal-title":"Skeletal Muscle"},{"issue":"12","key":"10.1016\/j.jmgm.2026.109525_bib6","article-title":"Treatments for RYR1-related disorders","volume":"2024","author":"Raga","year":"2024","journal-title":"Cochrane Database Syst. Rev."},{"key":"10.1016\/j.jmgm.2026.109525_bib7","doi-asserted-by":"crossref","first-page":"4040","DOI":"10.3390\/molecules25184040","article-title":"Structure and function of the human ryanodine receptors and their association with myopathies\u2014present state, challenges, and perspectives","volume":"25","author":"Bauerov\u00e1-Hlinkov\u00e1","year":"2020","journal-title":"Molecules"},{"key":"10.1016\/j.jmgm.2026.109525_bib8","series-title":"Ion Channels in Biophysics and Physiology","first-page":"225","article-title":"Physiological and pathological relevance of selective and nonselective Ca2+ channels in skeletal and cardiac muscle","author":"Balderas-Villalobos","year":"2021"},{"key":"10.1016\/j.jmgm.2026.109525_bib9","doi-asserted-by":"crossref","first-page":"991","DOI":"10.1096\/fj.12-218354","article-title":"Nonspecific sarcolemmal cation channels are critical for the pathogenesis of malignant hyperthermia","volume":"27","author":"Eltit","year":"2013","journal-title":"FASEB J."},{"key":"10.1016\/j.jmgm.2026.109525_bib10","doi-asserted-by":"crossref","first-page":"82","DOI":"10.1002\/mus.880110113","article-title":"Myoplasmic free [Ca2+] during a malignant hyperthermia episode in swine","volume":"11","author":"L\u00f6apez","year":"1988","journal-title":"Muscle Nerve"},{"key":"10.1016\/j.jmgm.2026.109525_bib11","doi-asserted-by":"crossref","first-page":"53","DOI":"10.1016\/j.cell.2008.02.042","article-title":"RyR1 Snitrosylation underlies environmental heat stroke and sudden death in Y522S RyR1 knockin mice","volume":"133","author":"Durham","year":"2008","journal-title":"Cell"},{"key":"10.1016\/j.jmgm.2026.109525_bib12","doi-asserted-by":"crossref","first-page":"236","DOI":"10.1006\/geno.1994.1483","article-title":"Mutation screening of the RYR1 gene in malignant hyperthermia: detection of a novel Tyr to Ser mutation in a pedigree with associated central cores","volume":"23","author":"Quane","year":"1994","journal-title":"Genomics"},{"key":"10.1016\/j.jmgm.2026.109525_bib13","doi-asserted-by":"crossref","DOI":"10.1073\/pnas.2122140119","article-title":"Molecular mechanism of the severe MH\/CCD mutation Y522S in skeletal ryanodine receptor (RyR1) by cryo-EM","volume":"119","author":"Iyer","year":"2022","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"10.1016\/j.jmgm.2026.109525_bib14","doi-asserted-by":"crossref","first-page":"57","DOI":"10.1124\/mol.115.097691","article-title":"Essential role of calmodulin in RyR inhibition by dantrolene","volume":"88","author":"Oo","year":"2015","journal-title":"Mol. Pharmacol."},{"key":"10.1016\/j.jmgm.2026.109525_bib16","doi-asserted-by":"crossref","first-page":"338","DOI":"10.1016\/j.str.2024.11.018","article-title":"Dantrolene inhibition of ryanodine receptor 1 carrying the severe malignant hyperthermia mutation Y522S visualized by cryoEM","volume":"33","author":"Iyer","year":"2025","journal-title":"Structure"},{"key":"10.1016\/j.jmgm.2026.109525_bib15","doi-asserted-by":"crossref","DOI":"10.1038\/s41467-025-65096-1","article-title":"Crystal structures of ryanodine receptor reveal dantrolene and azumolene interactions guiding inhibitor development","volume":"16","author":"Hadiatullah","year":"2025","journal-title":"Nat. Commun."},{"key":"10.1016\/j.jmgm.2026.109525_bib17","article-title":"Structural identification of the RY12 domain of RyR1 as an ADP sensor and the target of the malignant hyperthermia therapeutic dantrolene","author":"Kim","year":"2024","journal-title":"bioRxiv"},{"key":"10.1016\/j.jmgm.2026.109525_bib18","doi-asserted-by":"crossref","DOI":"10.1002\/cpbi.3","article-title":"Comparative protein structure modeling using MODELLER","volume":"54","author":"Webb","year":"2016","journal-title":"Curr. Protoc. Bioinform."},{"key":"10.1016\/j.jmgm.2026.109525_bib19","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD: visual molecular dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graph."},{"key":"10.1016\/j.jmgm.2026.109525_bib20","doi-asserted-by":"crossref","DOI":"10.1016\/j.jmgm.2023.108487","article-title":"Exploring polyamine interactions and binding pockets in SARS-CoV-2 ORF3a","volume":"122","author":"Boonamnaj","year":"2023","journal-title":"J. Mol. Graph. Model."},{"key":"10.1016\/j.jmgm.2026.109525_bib21","doi-asserted-by":"crossref","first-page":"2135","DOI":"10.1002\/jcc.23354","article-title":"D. CHARMM36 all-atom additive protein force field: validation based on comparison to NMR data","volume":"34","author":"Huang","year":"2013","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.jmgm.2026.109525_bib22","doi-asserted-by":"crossref","first-page":"46","DOI":"10.1007\/s00894-024-05841-3","article-title":"Optimization of CHARMM force field parameters for ryanodine receptor inhibitory drug dantrolene using FFTK and FFParam","volume":"30","author":"Uludag","year":"2024","journal-title":"J. Mol. Model."},{"key":"10.1016\/j.jmgm.2026.109525_bib23","doi-asserted-by":"crossref","first-page":"1781","DOI":"10.1002\/jcc.20289","article-title":"Scalable molecular dynamics with NAMD","volume":"26","author":"Phillips","year":"2005","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.jmgm.2026.109525_bib24","doi-asserted-by":"crossref","first-page":"1568","DOI":"10.1016\/S0006-3495(97)78804-0","article-title":"Molecular dynamics study of unbinding of the avidin-biotin complex","volume":"72","author":"Izrailev","year":"1997","journal-title":"Biophys. J."},{"key":"10.1016\/j.jmgm.2026.109525_bib25","doi-asserted-by":"crossref","first-page":"3019","DOI":"10.1021\/ja057292u","article-title":"Potentials of mean force for acetylcholine unbinding from the alpha7 nicotinic acetylcholine receptor ligand-binding domain","volume":"128","author":"Zhang","year":"2006","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.jmgm.2026.109525_bib26","doi-asserted-by":"crossref","first-page":"30757","DOI":"10.1021\/acsomega.5c03018","article-title":"Molecular determinants of Mg2+-mediated inhibition in RyR1: insights from computational approaches","volume":"10","author":"Boonamnaj","year":"2025","journal-title":"ACS Omega"},{"key":"10.1016\/j.jmgm.2026.109525_bib27","doi-asserted-by":"crossref","DOI":"10.1063\/1.2829861","article-title":"Adaptive biasing force method for scalar and vector free energy calculations","volume":"128","author":"Darve","year":"2008","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.jmgm.2026.109525_bib28","doi-asserted-by":"crossref","first-page":"3714","DOI":"10.1038\/s41467-020-17437-5","article-title":"Protein\u2013ligand binding with the coarse-grained Martini model","volume":"11","author":"Souza","year":"2020","journal-title":"Nat. Commun."},{"key":"10.1016\/j.jmgm.2026.109525_bib29","doi-asserted-by":"crossref","first-page":"409","DOI":"10.1038\/cr.2012.173","article-title":"Analysis of the selectivity filter of the voltage-gated sodium channel NavRh","volume":"23","author":"Zhang","year":"2013","journal-title":"Cell Res."},{"key":"10.1016\/j.jmgm.2026.109525_bib30","doi-asserted-by":"crossref","first-page":"449","DOI":"10.1517\/17460441.2015.1032936","article-title":"The MM\/PBSA and MM\/GBSA methods to estimate ligandbinding affinities","volume":"10","author":"Genheden","year":"2015","journal-title":"Expert Opin. Drug Discov."},{"key":"10.1016\/j.jmgm.2026.109525_bib31","doi-asserted-by":"crossref","first-page":"21321","DOI":"10.1021\/acsomega.6c01048","article-title":"Structural and dynamic perturbations in the RyR1 selectivity filter induced by Ala4893 mutations: implications for malignant hyperthermia and myopathy","volume":"11","author":"Taweechat","year":"2026","journal-title":"ACS Omega"},{"key":"10.1016\/j.jmgm.2026.109525_bib32","doi-asserted-by":"crossref","first-page":"6118","DOI":"10.1021\/acs.jcim.2c00961","article-title":"Decoding the identification mechanism of an SAM-III riboswitch on ligands through multiple independent gaussian-accelerated molecular dynamics simulations","volume":"62","author":"Chen","year":"2022","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.jmgm.2026.109525_bib33","doi-asserted-by":"crossref","first-page":"46","DOI":"10.1016\/j.jmgm.2011.06.003","article-title":"Insight into mechanism of small molecule inhibitors of the MDM2\u2013p53 interaction: molecular dynamics simulation and free energy analysis","volume":"30","author":"Chen","year":"2011","journal-title":"J. Mol. Graph. Model."},{"key":"10.1016\/j.jmgm.2026.109525_bib34","doi-asserted-by":"crossref","first-page":"3314","DOI":"10.1021\/ct300418h","article-title":"MMPBSA.py: an efficient program for end-state free energy calculations","volume":"8","author":"Miller","year":"2012","journal-title":"J. Chem. Theor. Comput."},{"key":"10.1016\/j.jmgm.2026.109525_bib35","doi-asserted-by":"crossref","first-page":"3635","DOI":"10.1021\/ct200563j","article-title":"Parallel generalized Born implicit solvent calculations with NAMD","volume":"7","author":"Tanner","year":"2011","journal-title":"J. Chem. Theor. Comput."},{"key":"10.1016\/j.jmgm.2026.109525_bib36","doi-asserted-by":"crossref","first-page":"229","DOI":"10.2174\/138920309788452209","article-title":"Methods for calculating the entropy and free energy and their application to problems involving protein flexibility and ligand binding","volume":"10","author":"Meirovitch","year":"2009","journal-title":"Curr. Protein Pept. Sci."},{"key":"10.1016\/j.jmgm.2026.109525_bib37","doi-asserted-by":"crossref","DOI":"10.1063\/1.4935107","article-title":"Population reversal driven by unrestrained interactions in molecular dynamics simulations: a dialanine model","volume":"5","author":"Pullara","year":"2015","journal-title":"AIP Adv."},{"key":"10.1016\/j.jmgm.2026.109525_bib38","doi-asserted-by":"crossref","DOI":"10.1016\/j.bpc.2021.106649","article-title":"Interaction fingerprint of transmembrane segments in voltage sensor domains","volume":"277","author":"Boonamnaj","year":"2021","journal-title":"Biophys. Chem."},{"key":"10.1016\/j.jmgm.2026.109525_bib39","doi-asserted-by":"crossref","first-page":"10037","DOI":"10.1073\/pnas.181342398","article-title":"Electrostatics of nanosystems: application to microtubules and the ribosome","volume":"98","author":"Baker","year":"2001","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"10.1016\/j.jmgm.2026.109525_bib40","doi-asserted-by":"crossref","first-page":"1842","DOI":"10.1021\/jacs.6b08415","article-title":"Insights into thiol\u2013aromatic interactions: a stereoelectronic basis for S\u2013H\/\u03c0 interactions","volume":"139","author":"Forbes","year":"2017","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.jmgm.2026.109525_bib41","doi-asserted-by":"crossref","DOI":"10.1038\/s41598-019-56607-4","article-title":"Dissecting C\u2212H\u2219\u2219\u2219\u03c0 and N\u2212H\u2219\u2219\u2219\u03c0 interactions in two proteins using a combined experimental and computational approach","volume":"9","author":"Wang","year":"2019","journal-title":"Sci. Rep."},{"key":"10.1016\/j.jmgm.2026.109525_bib42","doi-asserted-by":"crossref","first-page":"12174","DOI":"10.1039\/D3CP01146A","article-title":"Sulfur\u2013arene interactions: the S\u22ef\u03c0 and S\u2013H\u22ef\u03c0 interactions in the dimers of benzofuran\u22efsulfur dioxide and benzofuran\u22efhydrogen sulfide","volume":"25","author":"Jin","year":"2023","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.jmgm.2026.109525_bib43","doi-asserted-by":"crossref","first-page":"8687","DOI":"10.1021\/acs.jpcb.4c04774","article-title":"Aromatic residues in proteins: re-evaluating the geometry and energetics of \u03c0\u2013\u03c0, cation\u2212\u03c0, and CH\u2212\u03c0 interactions","volume":"128","author":"Calinsky","year":"2024","journal-title":"J. Phys. Chem. B"},{"key":"10.1016\/j.jmgm.2026.109525_bib44","doi-asserted-by":"crossref","first-page":"6930","DOI":"10.1021\/acs.jctc.4c00606","article-title":"Histidine in Proteins: ph-dependent interplay between \u03c0\u2013\u03c0, cation\u2013\u03c0, and CH\u2013\u03c0 interactions","volume":"20","author":"Calinsky","year":"2024","journal-title":"J. Chem. Theor. Comput."},{"key":"10.1016\/j.jmgm.2026.109525_bib45","article-title":"Dassault syst\u00e8mes BIOVIA, Discovery studio visualizer, San Diego: Dassault syst\u00e8mes","volume":"10","author":"Biovia","year":"2000","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.jmgm.2026.109525_bib46","doi-asserted-by":"crossref","first-page":"130","DOI":"10.2165\/00003495-198632020-00003","article-title":"Dantrolene. A review of its pharmacodynamic and pharmacokinetic properties and therapeutic use in malignant hyperthermia, the neuroleptic malignant syndrome and an update of its use in muscle spasticity","volume":"32","author":"Ward","year":"1986","journal-title":"Drugs"},{"key":"10.1016\/j.jmgm.2026.109525_bib47","doi-asserted-by":"crossref","first-page":"5409","DOI":"10.3390\/ijms24065409","article-title":"Molecular aspects implicated in dantrolene selectivity with respect to ryanodine receptor isoforms","volume":"24","author":"Gaburjakova","year":"2023","journal-title":"Int. J. Mol. Sci."}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326326002512?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326326002512?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,9,4]],"date-time":"2026-09-04T15:31:54Z","timestamp":1788535914000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1093326326002512"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,11]]},"references-count":47,"alternative-id":["S1093326326002512"],"URL":"https:\/\/doi.org\/10.1016\/j.jmgm.2026.109525","relation":{"is-supplemented-by":[{"id-type":"doi","id":"10.5281\/zenodo.20682204","asserted-by":"subject"}]},"ISSN":["1093-3263"],"issn-type":[{"value":"1093-3263","type":"print"}],"subject":[],"published":{"date-parts":[[2026,11]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Cooperative roles of W882 and W996 in state-dependent dantrolene stabilization within the RyR1 P1 domain","name":"articletitle","label":"Article Title"},{"value":"Journal of Molecular Graphics and Modelling","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.jmgm.2026.109525","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 Elsevier Inc. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"109525"}}