{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,15]],"date-time":"2026-10-15T15:44:09Z","timestamp":1792079049172,"version":"4.4.0"},"reference-count":77,"publisher":"American Chemical Society (ACS)","issue":"15","license":[{"start":{"date-parts":[[2026,7,21]],"date-time":"2026-07-21T00:00:00Z","timestamp":1784592000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,7,21]],"date-time":"2026-07-21T00:00:00Z","timestamp":1784592000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,7,21]],"date-time":"2026-07-21T00:00:00Z","timestamp":1784592000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100018255","name":"GLA University","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/100018255","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004541","name":"Ministry of Education, India","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/501100004541","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,8,10]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Galectin-3 is a \u03b2-galactoside-binding protein involved in multiple biological processes, including cell proliferation, apoptosis, and inflammatory response. The pivotal role played by galectin-3 in diverse cellular processes makes it a therapeutic target of choice against cancers. However, the dynamic interplay of galectin-3 with diverse carbohydrate ligands is yet to be fully understood in detail. Elucidating molecular recognition mechanism(s) of ligand binding in a system such as galectin-3 is crucial for biological function and has promising implications in drug discovery. However, capturing these rare-event mechanisms using atomistic molecular dynamics simulations is a computationally expensive task. Our work aims to uncover the nuances of one such crucial mechanism using Gaussian accelerated molecular dynamics (GaMD) with galectin-3 as a prototypical system. The current work employs GaMD to explore the intricate binding mechanisms of galectin-3 with glycans of varying chain lengths. Our results show that pentasaccharides and ortho-fluoro derivatives as longer-chain glycans have interacted with galectin-3 strongly and stably, recapitulating the cocrystal pose. These ligands interact not only with the CRD of galectin-3 but also remain bound in the native pocket over longer time scales, in contrast to shorter-chain ligands such as beta-lactose and TF-antigen. However, due to inherent conformational flexibility, shorter-chain ligands were observed to sample allosteric pockets prior to reaching the native binding mode. This suggests that the length of the galectin-3 ligand plays a crucial role in determining its mode of interaction. This study advances the understanding of galectin-3 recognition and provides important considerations for designing effective galectin-3-targeting therapeutics.<\/jats:p>","DOI":"10.1021\/acs.jcim.6c00794","type":"journal-article","created":{"date-parts":[[2026,7,21]],"date-time":"2026-07-21T05:14:17Z","timestamp":1784610857000},"page":"9353-9364","source":"Crossref","is-referenced-by-count":1,"title":["Mapping the Glycan Recognition Landscape of Galectin-3\nthrough Enhanced Sampling Simulations"],"prefix":"10.1021","volume":"66","author":[{"given":"Subhasmita","family":"Mahapatra","sequence":"first","affiliation":[{"name":"Indian Institute of Technology Indore , , Khandwa Road , , ,","place":["Indore, Madhya Pradesh, India, 453552"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0006-6147-3516","authenticated-orcid":true,"given":"Suman","family":"Sinha","sequence":"additional","affiliation":[{"name":"GLA University , , , ,","place":["Mathura, Uttar Pradesh, India, 281406"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,7,21]]},"reference":[{"key":"2026081008103709900_cit1","doi-asserted-by":"publisher","first-page":"1593","DOI":"10.1039\/b414350g","article-title":"Lectins: tools for the molecular\nunderstanding of the glycocode","volume":"3","author":"Ambrosi","year":"2005","journal-title":"Org. Biomol.\nChem."},{"key":"2026081008103709900_cit2","doi-asserted-by":"publisher","first-page":"543","DOI":"10.1111\/j.1432-1033.1997.t01-1-00543.x","article-title":"Animal\nLectins","volume":"243","author":"Gabius","year":"1997","journal-title":"Eur. J. Biochem."},{"key":"2026081008103709900_cit3","doi-asserted-by":"publisher","first-page":"637","DOI":"10.1021\/cr940413g","article-title":"Lectins: Carbohydrate-Specific Proteins That Mediate\nCellular Recognition","volume":"98","author":"Lis","year":"1998","journal-title":"Chem. Rev."},{"key":"2026081008103709900_cit4","doi-asserted-by":"publisher","first-page":"298","DOI":"10.1016\/j.tibs.2011.01.005","article-title":"From lectin structure to functional glycomics: principles\nof the sugar code","volume":"36","author":"Gabius","year":"2011","journal-title":"Trends Biochem. Sci."},{"key":"2026081008103709900_cit5","doi-asserted-by":"publisher","first-page":"7842","DOI":"10.1021\/bi201121m","article-title":"When Galectins\nRecognize Glycans: From Biochemistry to Physiology and Back Again","volume":"50","author":"Di Lella","year":"2011","journal-title":"Biochemistry"},{"key":"2026081008103709900_cit6","doi-asserted-by":"publisher","first-page":"29","DOI":"10.1038\/nrc1527","article-title":"Galectins as modulators of tumour progression","volume":"5","author":"Liu","year":"2005","journal-title":"Nat. Rev. Cancer"},{"key":"2026081008103709900_cit7","doi-asserted-by":"publisher","first-page":"1232","DOI":"10.3390\/biom10091232","article-title":"Galectins in Intra- and Extracellular Vesicles","volume":"10","author":"Ba\u0308nfer","year":"2020","journal-title":"Biomolecules"},{"key":"2026081008103709900_cit8","doi-asserted-by":"publisher","first-page":"jcs208884","DOI":"10.1242\/jcs.208884","article-title":"Galectins at a glance","volume":"131","author":"Johannes","year":"2018","journal-title":"J. Cell Sci."},{"key":"2026081008103709900_cit9","doi-asserted-by":"publisher","first-page":"597","DOI":"10.1016\/0092-8674(94)90498-7","article-title":"Galectins: a family\nof animal beta-galactoside-binding lectins","volume":"76","author":"Barondes","year":"1994","journal-title":"Cell"},{"key":"2026081008103709900_cit10","doi-asserted-by":"publisher","first-page":"888","DOI":"10.1093\/glycob\/cww021","article-title":"Intra- and intermolecular\ninteractions of human galectin-3: assessment by full-assignment-based\nNMR","volume":"26","author":"Ippel","year":"2016","journal-title":"Glycobiology"},{"key":"2026081008103709900_cit11","doi-asserted-by":"publisher","first-page":"17845","DOI":"10.1074\/jbc.M117.802793","article-title":"The intrinsically disordered N-terminal\ndomain of galectin-3 dynamically mediates multisite self-association\nof the protein through fuzzy interactions","volume":"292","author":"Lin","year":"2017","journal-title":"J.\nBiol. Chem."},{"key":"2026081008103709900_cit12","doi-asserted-by":"publisher","first-page":"21751","DOI":"10.1074\/jbc.C112.358002","article-title":"Ligand Induced Galectin-3\nProtein Self-association*","volume":"287","author":"Lepur","year":"2012","journal-title":"J. Biol. Chem."},{"key":"2026081008103709900_cit13","doi-asserted-by":"publisher","first-page":"30","DOI":"10.1016\/j.semcancer.2014.03.004","article-title":"Nuclear transport of galectin-3 and\nits therapeutic implications","volume":"27","author":"Funasaka","year":"2014","journal-title":"Semin. Cancer\nBiol."},{"key":"2026081008103709900_cit14","doi-asserted-by":"publisher","first-page":"616","DOI":"10.1016\/j.bbagen.2005.12.020","article-title":"Galectin-3: An open-ended story","volume":"1760","author":"Dumic","year":"2006","journal-title":"Biochim. Biophys. Acta, Gen. Subj."},{"key":"2026081008103709900_cit15","doi-asserted-by":"publisher","first-page":"123","DOI":"10.1016\/j.canlet.2011.09.003","article-title":"Galectin-3 - A jack-of-all-trades in cancer","volume":"313","author":"Newlaczyl","year":"2011","journal-title":"Cancer Lett."},{"key":"2026081008103709900_cit16","doi-asserted-by":"publisher","first-page":"3552","DOI":"10.1111\/j.1742-4658.2010.07764.x","article-title":"Tumor suppressor\np16 INK4a: Downregulation of galectin-3, an endogenous competitor\nof the pro-anoikis effector galectin-1, in a pancreatic carcinoma\nmodel","volume":"277","author":"Sanchez-Ruderisch","year":"2010","journal-title":"FEBS J."},{"key":"2026081008103709900_cit17","doi-asserted-by":"publisher","first-page":"35917","DOI":"10.1074\/jbc.M105135200","article-title":"Negative regulation\nof neuroblastoma cell growth by carbohydrate-dependent surface binding\nof galectin-1 and functional divergence from galectin-3","volume":"276","author":"Kopitz","year":"2001","journal-title":"J. Biol. Chem."},{"key":"2026081008103709900_cit18","doi-asserted-by":"publisher","first-page":"599","DOI":"10.3892\/ijmm.2017.3311","article-title":"Galectin-3 as a novel biomarker for\ndisease diagnosis and a target for therapy (Review)","volume":"41","author":"Dong","year":"2017","journal-title":"Int. J. Mol. Med."},{"key":"2026081008103709900_cit19","doi-asserted-by":"publisher","first-page":"415","DOI":"10.1107\/S090744490605270X","article-title":"Slow diffusion of lactose out of\ngalectin-3 crystals monitored by X-ray crystallography: possible implications\nfor ligand-exchange protocols","volume":"63","author":"Collins","year":"2007","journal-title":"Acta Crystallogr.\nSect. D Biol. Crystallogr."},{"key":"2026081008103709900_cit20","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0025007","article-title":"Structural\nBasis for Distinct Binding Properties of the Human Galectins to Thomsen-Friedenreich\nAntigen","volume":"6","author":"Bian","year":"2011","journal-title":"PLoS One"},{"key":"2026081008103709900_cit21","doi-asserted-by":"publisher","first-page":"484","DOI":"10.1021\/jacsau.0c00094","article-title":"Entropy-Entropy Compensation\nbetween the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes\nAffinity in Ligand Binding to Galectin-3C","volume":"1","author":"Wallerstein","year":"2021","journal-title":"JACS\nAu"},{"key":"2026081008103709900_cit22","doi-asserted-by":"publisher","first-page":"3718","DOI":"10.3390\/ijms24043718","article-title":"Selectively Modified\nLactose and N-Acetyllactosamine Analogs at Three Key Positions to\nAfford Effective Galectin-3 Ligands","volume":"24","author":"Abdullayev","year":"2023","journal-title":"Int. J.\nMol. Sci."},{"key":"2026081008103709900_cit23","doi-asserted-by":"publisher","first-page":"411","DOI":"10.1007\/s10719-007-9034-3","article-title":"The oncofetal\nThomsen-Friedenreich carbohydrate antigen in cancer progression","volume":"24","author":"Yu","year":"2007","journal-title":"Glycoconj. J."},{"key":"2026081008103709900_cit24","doi-asserted-by":"publisher","first-page":"594","DOI":"10.1007\/s001090050144","article-title":"Immunoreactive\nT and Tn epitopes in cancer diagnosis, prognosis, and immunotherapy","volume":"75","author":"Springer","year":"1997","journal-title":"J. Mol. Med. Berl. Ger."},{"key":"2026081008103709900_cit25","doi-asserted-by":"publisher","first-page":"694","DOI":"10.1007\/s00262-004-0598-5","article-title":"Thomsen-Friedenreich (TF) antigen\nas a target for prostate cancer vaccine: clinical trial results with\nTF cluster (c)-KLH plus QS21 conjugate vaccine in patients with biochemically\nrelapsed prostate cancer","volume":"54","author":"Slovin","year":"2005","journal-title":"Cancer Immunol. Immunother."},{"key":"2026081008103709900_cit26","doi-asserted-by":"publisher","first-page":"8109","DOI":"10.1021\/jm801077j","article-title":"Galectin-inhibitory\nthiodigalactoside ester derivatives have antimigratory effects in\ncultured lung and prostate cancer cells","volume":"51","author":"Delaine","year":"2008","journal-title":"J.\nMed. Chem."},{"key":"2026081008103709900_cit27","doi-asserted-by":"publisher","first-page":"4233","DOI":"10.1002\/chem.200701932","article-title":"Double\naffinity amplification of galectin-ligand interactions through arginine-arene\ninteractions: synthetic, thermodynamic, and computational studies\nwith aromatic diamido thiodigalactosides","volume":"14","author":"Cumpstey","year":"2008","journal-title":"Chem.\nWeinh. Bergstr. Ger."},{"key":"2026081008103709900_cit28","doi-asserted-by":"publisher","first-page":"1922","DOI":"10.1039\/b502354h","article-title":"Synthesis of a phenyl\nthio-beta-D-galactopyranoside library from 1,5-difluoro-2,4-dinitrobenzene:\ndiscovery of efficient and selective monosaccharide inhibitors of\ngalectin-7","volume":"3","author":"Cumpstey","year":"2005","journal-title":"Org. Biomol. Chem."},{"key":"2026081008103709900_cit29","doi-asserted-by":"publisher","first-page":"133","DOI":"10.1002\/cmdc.201700744","article-title":"Monosaccharide Derivatives\nwith Low-Nanomolar Lectin Affinity and High Selectivity Based on Combined\nFluorine-Amide, Phenyl-Arginine, Sulfur-\u03c0, and Halogen Bond\nInteractions","volume":"13","author":"Zetterberg","year":"2018","journal-title":"ChemMedChem"},{"key":"2026081008103709900_cit30","doi-asserted-by":"publisher","first-page":"1480","DOI":"10.1158\/0008-5472.CAN-18-2244","article-title":"An Orally Active Galectin-3 Antagonist\nInhibits Lung Adenocarcinoma Growth and Augments Response to PD-L1\nBlockade","volume":"79","author":"Vuong","year":"2019","journal-title":"Cancer Res."},{"key":"2026081008103709900_cit31","doi-asserted-by":"publisher","first-page":"101271","DOI":"10.1016\/j.jbc.2021.101271","article-title":"Molecular dynamics simulations elucidate\noligosaccharide recognition pathways by galectin-3 at atomic resolution","volume":"297","author":"Koneru","year":"2021","journal-title":"J. Biol. Chem."},{"key":"2026081008103709900_cit32","doi-asserted-by":"publisher","first-page":"13047","DOI":"10.1074\/jbc.273.21.13047","article-title":"X-ray Crystal Structure of the Human Galectin-3 Carbohydrate\nRecognition Domain at 2.1-\u00c5 Resolution*","volume":"273","author":"Seetharaman","year":"1998","journal-title":"J. Biol. Chem."},{"key":"2026081008103709900_cit33","doi-asserted-by":"publisher","first-page":"5526","DOI":"10.1021\/acs.jctc.0c00395","article-title":"Ligand Gaussian Accelerated Molecular\nDynamics (LiGaMD): Characterization of Ligand Binding Thermodynamics\nand Kinetics","volume":"16","author":"Miao","year":"2020","journal-title":"J. Chem. Theory Comput."},{"key":"2026081008103709900_cit34","doi-asserted-by":"publisher","first-page":"3584","DOI":"10.1021\/acs.jctc.5b00436","article-title":"Gaussian Accelerated Molecular Dynamics:\nUnconstrained Enhanced Sampling and Free Energy Calculation","volume":"11","author":"Miao","year":"2015","journal-title":"J. Chem. Theory Comput."},{"key":"2026081008103709900_cit35","doi-asserted-by":"publisher","first-page":"1213","DOI":"10.4155\/fmc-2020-0044","article-title":"Pathway and mechanism of drug binding to chemokine receptors revealed\nby accelerated molecular simulations","volume":"12","author":"Pawnikar","year":"2020","journal-title":"Future\nMed. Chem."},{"key":"2026081008103709900_cit36","doi-asserted-by":"publisher","first-page":"525","DOI":"10.1021\/ct100578z","article-title":"PROPKA3: Consistent Treatment of Internal and Surface\nResidues in Empirical pKa Predictions","volume":"7","author":"Olsson","year":"2011","journal-title":"J. Chem.\nTheory Comput."},{"key":"2026081008103709900_cit37","doi-asserted-by":"publisher","first-page":"198","DOI":"10.1002\/wcms.1121","article-title":"An overview of the Amber biomolecular\nsimulation package","volume":"3","author":"Salomon-Ferrer","year":"2013","journal-title":"WIREs Comput. Mol. Sci."},{"key":"2026081008103709900_cit38","doi-asserted-by":"publisher","first-page":"1157","DOI":"10.1002\/jcc.20035","article-title":"Development\nand testing of a general amber force field","volume":"25","author":"Wang","year":"2004","journal-title":"J. Comput. Chem."},{"key":"2026081008103709900_cit39","doi-asserted-by":"publisher","first-page":"3696","DOI":"10.1021\/acs.jctc.5b00255","article-title":"ff14SB: Improving the Accuracy of\nProtein Side Chain and Backbone Parameters from ff99SB","volume":"11","author":"Maier","year":"2015","journal-title":"J. Chem. Theory Comput."},{"key":"2026081008103709900_cit40","doi-asserted-by":"publisher","first-page":"622","DOI":"10.1002\/jcc.20820","article-title":"GLYCAM06: a generalizable\nbiomolecular force field. Carbohydrates","volume":"29","author":"Kirschner","year":"2008","journal-title":"J.\nComput. Chem."},{"key":"2026081008103709900_cit41","doi-asserted-by":"publisher","first-page":"10096","DOI":"10.1063\/1.1808117","article-title":"A modified TIP3P water potential for simulation with\nEwald summation","volume":"121","author":"Price","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2026081008103709900_cit42","doi-asserted-by":"publisher","first-page":"523","DOI":"10.1002\/bip.360320508","article-title":"Langevin dynamics of peptides: the\nfrictional dependence of isomerization rates of N-acetylalanyl-N\u2019-methylamide","volume":"32","author":"Loncharich","year":"1992","journal-title":"Biopolymers"},{"key":"2026081008103709900_cit43","doi-asserted-by":"publisher","first-page":"501","DOI":"10.1002\/1096-987X(20010415)22:5%3C501::AID-JCC1021%3E3.0.CO;2-V","article-title":"A fast SHAKE algorithm\nto solve distance constraint equations for small molecules in molecular\ndynamics simulations","volume":"22","author":"Kra\u0308utler","year":"2001","journal-title":"J. Comput. Chem."},{"key":"2026081008103709900_cit44","doi-asserted-by":"publisher","first-page":"10089","DOI":"10.1063\/1.464397","article-title":"Particle mesh Ewald: An N\u00b7log(N)\nmethod for Ewald sums in large systems","volume":"98","author":"Darden","year":"1993","journal-title":"J. Chem.\nPhys."},{"key":"2026081008103709900_cit45","doi-asserted-by":"publisher","first-page":"3684","DOI":"10.1063\/1.448118","article-title":"Molecular\ndynamics with coupling to an external bath","volume":"81","author":"Berendsen","year":"1984","journal-title":"J. Chem. Phys."},{"key":"2026081008103709900_cit46","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1521","article-title":"Gaussian accelerated\nmolecular dynamics: Principles and applications","volume":"11","author":"Wang","year":"2021","journal-title":"WIREs Comput. Mol. Sci."},{"key":"2026081008103709900_cit47","doi-asserted-by":"publisher","first-page":"110070","DOI":"10.1016\/j.abb.2024.110070","article-title":"Computational biophysical characterization of the effect of gatekeeper\nmutations on the binding of ponatinib to the FGFR kinase","volume":"758","author":"Mahapatra","year":"2024","journal-title":"Arch. Biochem. Biophys."},{"key":"2026081008103709900_cit48","doi-asserted-by":"publisher","first-page":"2929","DOI":"10.1080\/07391102.2023.2209189","article-title":"Molecular dynamics\nsimulations reveal phosphorylation-induced conformational dynamics\nof the fibroblast growth factor receptor 1 kinase","volume":"42","author":"Mahapatra","year":"2024","journal-title":"J. Biomol. Struct. Dyn."},{"key":"2026081008103709900_cit49","doi-asserted-by":"publisher","first-page":"13509","DOI":"10.1080\/07391102.2023.2191721","article-title":"The FGF\/FGFR\nsignalling mediated anti-cancer drug resistance and therapeutic intervention","volume":"41","author":"Mahapatra","year":"2023","journal-title":"J. Biomol. Struct. Dyn."},{"key":"2026081008103709900_cit50","doi-asserted-by":"publisher","first-page":"3084","DOI":"10.1021\/ct400341p","article-title":"PTRAJ and CPPTRAJ: Software for Processing and Analysis\nof Molecular Dynamics Trajectory Data","volume":"9","author":"Roe","year":"2013","journal-title":"J. Chem.\nTheory Comput."},{"key":"2026081008103709900_cit51","doi-asserted-by":"publisher","first-page":"6483","DOI":"10.1039\/D5CP04248H","article-title":"Allosteric activation of FGFR2 kinase in endometrial cancer: insights\nfrom Gaussian accelerated molecular dynamics and the Markov state\nmodel","volume":"28","author":"Mahapatra","year":"2026","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026081008103709900_cit52","doi-asserted-by":"publisher","first-page":"10137","DOI":"10.1039\/D4CP04690K","article-title":"Identification and characterization of binding thermodynamics and\nkinetics of inhibitors targeting FGFR1 via molecular modelling and\nligand Gaussian accelerated molecular dynamics simulations","volume":"27","author":"Mahapatra","year":"2025","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026081008103709900_cit53","doi-asserted-by":"publisher","first-page":"205","DOI":"10.1002\/prot.340110305","article-title":"Collective motions in proteins: A covariance analysis\nof atomic fluctuations in molecular dynamics and normal mode simulations","volume":"11","author":"Ichiye","year":"1991","journal-title":"Proteins:Struct., Funct., Bioinf."},{"key":"2026081008103709900_cit54","doi-asserted-by":"publisher","first-page":"1598","DOI":"10.1126\/science.1749933","article-title":"The Energy Landscapes and Motions\nof Proteins","volume":"254","author":"Frauenfelder","year":"1991","journal-title":"Science"},{"key":"2026081008103709900_cit55","doi-asserted-by":"publisher","first-page":"2677","DOI":"10.1021\/ct500090q","article-title":"Improved Reweighting of Accelerated Molecular Dynamics\nSimulations for Free Energy Calculation","volume":"10","author":"Miao","year":"2014","journal-title":"J.\nChem. Theory Comput."},{"key":"2026081008103709900_cit56","doi-asserted-by":"publisher","first-page":"W94","DOI":"10.1093\/nar\/gkaa397","article-title":"webPSN v2.0: a webserver to infer\nfingerprints of structural communication in biomacromolecules","volume":"48","author":"Felline","year":"2020","journal-title":"Nucleic Acids Res."},{"key":"2026081008103709900_cit57","doi-asserted-by":"publisher","first-page":"211","DOI":"10.1016\/j.jmgm.2016.10.018","article-title":"Investigating carbohydrate based ligands for galectin-3\nwith docking and molecular dynamics studies","volume":"71","author":"Walker","year":"2017","journal-title":"J. Mol. Graph. Model."},{"key":"2026081008103709900_cit58","doi-asserted-by":"publisher","first-page":"892","DOI":"10.1021\/acs.jctc.5b00834","article-title":"Vina-Carb: Improving\nGlycosidic Angles during Carbohydrate Docking","volume":"12","author":"Nivedha","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"2026081008103709900_cit59","doi-asserted-by":"publisher","first-page":"1616","DOI":"10.1021\/ci800103u","article-title":"BALLDock\/SLICK: A New\nMethod for Protein-Carbohydrate Docking","volume":"48","author":"Kerzmann","year":"2008","journal-title":"J.\nChem. Inf. Model."},{"key":"2026081008103709900_cit60","doi-asserted-by":"publisher","first-page":"617","DOI":"10.1016\/S0959-440X(97)80069-3","article-title":"Oligosaccharide\nstructures: theory versus experiment","volume":"7","author":"Imberty","year":"1997","journal-title":"Curr.\nOpin. Struct. Biol."},{"key":"2026081008103709900_cit61","doi-asserted-by":"publisher","first-page":"74","DOI":"10.1093\/glycob\/cwy085","article-title":"Galectin-3\nbinds selectively to the terminal, non-reducing end of \u03b2(1\u21924)-galactans,\nwith overall affinity increasing with chain length","volume":"29","author":"Miller","year":"2019","journal-title":"Glycobiology"},{"key":"2026081008103709900_cit62","unstructured":"Cummings, R. D.; Liu, F.-T.; Rabinovich, G. A.; Stowell, S. R.; Vasta, G. R.\n          Galectins. In  Essentials of Glycobiology, 4th ed.; Varki, A., Cummings, R. D., Esko, J. D., Stanley, P., Hart, G. W., Aebi, M., Mohnen, D., Kinoshita, T., Packer, N. H., Prestegard, J. H., Schnaar, R. L., Seeberger, P. H., Eds.; Cold\nSpring Harbor Laboratory Press: Cold\nSpring Harbor (NY), 2022. http:\/\/www.ncbi.nlm.nih.gov\/books\/NBK579987\/ (accessed June 8, 2026)."},{"key":"2026081008103709900_cit63","doi-asserted-by":"publisher","first-page":"372","DOI":"10.3390\/ijms19020372","article-title":"Poly-N-Acetyllactosamine Neo-Glycoproteins as Nanomolar\nLigands of Human Galectin-3: Binding Kinetics and Modeling","volume":"19","author":"Bumba","year":"2018","journal-title":"Int. J. Mol. Sci."},{"key":"2026081008103709900_cit64","doi-asserted-by":"publisher","first-page":"1164","DOI":"10.1021\/acs.jmedchem.7b01626","article-title":"Systematic\nTuning of Fluoro-galectin-3 Interactions Provides Thiodigalactoside\nDerivatives with Single-Digit nM Affinity and High Selectivity","volume":"61","author":"Peterson","year":"2018","journal-title":"J. Med. Chem."},{"key":"2026081008103709900_cit65","doi-asserted-by":"publisher","first-page":"4342","DOI":"10.1016\/j.bpj.2022.10.008","article-title":"Targeting\ndisordered-structured domain interactions in Galectin-3 based on NMR\nand enhanced MD","volume":"121","author":"Bhattacharya","year":"2022","journal-title":"Biophys. J."},{"key":"2026081008103709900_cit66","doi-asserted-by":"publisher","first-page":"15643","DOI":"10.1002\/chem.202003212","article-title":"Unravelling\nthe Time Scale of Conformational Plasticity and Allostery in Glycan\nRecognition by Human Galectin-1","volume":"26","author":"Bertuzzi","year":"2020","journal-title":"Chemistry"},{"key":"2026081008103709900_cit67","doi-asserted-by":"publisher","first-page":"2794","DOI":"10.1021\/ci5004027","article-title":"A Large-Scale Test of Free-Energy\nSimulation Estimates of Protein-Ligand Binding Affinities","volume":"54","author":"Mikulskis","year":"2014","journal-title":"J. Chem. Inf. Model."},{"key":"2026081008103709900_cit68","doi-asserted-by":"publisher","first-page":"923","DOI":"10.3389\/fphar.2018.00923","article-title":"Bridging Molecular Docking to Molecular Dynamics in Exploring Ligand-Protein\nRecognition Process: An Overview","volume":"9","author":"Salmaso","year":"2018","journal-title":"Front. Pharmacol."},{"key":"2026081008103709900_cit69","doi-asserted-by":"publisher","first-page":"201","DOI":"10.1007\/s10822-016-0005-2","article-title":"Exploring the stability of ligand\nbinding modes to proteins by molecular dynamics simulations","volume":"31","author":"Liu","year":"2017","journal-title":"J. Comput. Aided Mol. Des."},{"key":"2026081008103709900_cit70","doi-asserted-by":"publisher","first-page":"232","DOI":"10.1016\/S0304-4165(02)00311-2","article-title":"Oligosaccharide specificity\nof galectins: a search by frontal affinity chromatography","volume":"1572","author":"Hirabayashi","year":"2002","journal-title":"Biochim. Biophys. Acta Gen. Subj."},{"key":"2026081008103709900_cit71","doi-asserted-by":"publisher","first-page":"7268","DOI":"10.1002\/anie.201900723","article-title":"Minimizing the Entropy Penalty for Ligand Binding:\nLessons from the Molecular Recognition of the Histo Blood-Group Antigens\nby Human Galectin-3","volume":"58","author":"Gimeno","year":"2019","journal-title":"Angew. Chem. Int. Ed."},{"key":"2026081008103709900_cit72","doi-asserted-by":"publisher","first-page":"14","DOI":"10.1007\/s13721-020-0219-z","article-title":"Targeting galectin-3\nby natural glycosides: a computational approach","volume":"9","author":"Arifuzzaman","year":"2020","journal-title":"Netw. Model. Anal. Health Inform. Bioinforma."},{"key":"2026081008103709900_cit73","doi-asserted-by":"publisher","first-page":"6909","DOI":"10.1080\/07391102.2022.2120538","article-title":"Drug repurposing against galectin-3 using simulation-based studies","volume":"41","author":"Ashraf","year":"2023","journal-title":"J. Biomol. Struct. Dyn."},{"key":"2026081008103709900_cit74","doi-asserted-by":"publisher","first-page":"9617","DOI":"10.3390\/ijms24119617","article-title":"The Pivotal Role of Galectin-3 in Viral Infection:\nA Multifaceted Player in Host-Pathogen Interactions","volume":"24","author":"Stojanovic","year":"2023","journal-title":"Int. J. Mol. Sci."},{"key":"2026081008103709900_cit75","doi-asserted-by":"publisher","first-page":"888","DOI":"10.1093\/glycob\/cww021","article-title":"Intra- and intermolecular\ninteractions of human galectin-3: assessment by full-assignment-based\nNMR","volume":"26","author":"Ippel","year":"2016","journal-title":"Glycobiology"},{"key":"2026081008103709900_cit76","doi-asserted-by":"publisher","first-page":"17845","DOI":"10.1074\/jbc.M117.802793","article-title":"The intrinsically disordered N-terminal\ndomain of galectin-3 dynamically mediates multisite self-association\nof the protein through fuzzy interactions","volume":"292","author":"Lin","year":"2017","journal-title":"J.\nBiol. Chem."},{"key":"2026081008103709900_cit77","doi-asserted-by":"publisher","first-page":"jcs208884","DOI":"10.1242\/jcs.208884","article-title":"Galectins at a glance","volume":"131","author":"Johannes","year":"2018","journal-title":"J. Cell Sci."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.6c00794","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jcisd8\/article-pdf\/66\/15\/9353\/66071987\/acs.jcim.6c00794.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jcisd8\/article-pdf\/66\/15\/9353\/66071987\/acs.jcim.6c00794.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,10]],"date-time":"2026-08-10T12:21:44Z","timestamp":1786364504000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jcisd8\/article\/66\/15\/9353\/5222865\/Mapping-the-Glycan-Recognition-Landscape-of"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,7,21]]},"references-count":77,"journal-issue":{"issue":"15","published-online":{"date-parts":[[2026,7,21]]},"published-print":{"date-parts":[[2026,8,10]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.6c00794","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,7,21]]}}}