Publications

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Protein Target Highlights in CASP16: Insights From the Structure Providers.
Alexander LT, Follonier OM, Kryshtafovych A, Abesamis K, Bibi-Triki S, Box HG, Breyton C, Bringel F, Carrique L, d'Acapito A, et al. 2025. Protein Target Highlights in CASP16: Insights From the Structure Providers. Proteins : . DOI: 10.1002/prot.70025
Complex regulation of Citron OGD2-dependent resistance to citrus canker caused by Xanthomonas citri subsp. citri.
Hao C, Jin Y, Su H, Luo J, Luo X, Yao M, Song Y, Han J, Liu X, Xu Y, et al. 2025. Complex regulation of Citron OGD2-dependent resistance to citrus canker caused by Xanthomonas citri subsp. citri. The Plant cell 37(10): . DOI: 10.1093/plcell/koaf225
Prediction of TdP Arrhythmia Risk Through Molecular Simulations of Conformation-specific Drug Interactions with the hERG K + , Na V 1.5, and Ca V 1.2 Channels.
Rouen KC, Narang K, Han Y, Wang D, Jang E, Brunkow S, Yarov-Yarovoy V, MacKerell AD, Vorobyov I. 2025. Prediction of TdP Arrhythmia Risk Through Molecular Simulations of Conformation-specific Drug Interactions with the hERG K + , Na V 1.5, and Ca V 1.2 Channels. bioRxiv : the preprint server for biology : . DOI: 10.1101/2025.09.25.678690
Expression and characterization of SARS-CoV-2 spike protein in Thermothelomyces heterothallica C1.
Ophir Y, Wong JH, Haddad KR, Huuskonen A, Karmaker A, Gore V, Jung S, Oloumi A, Liu Y, Fu J, et al. 2025. Expression and characterization of SARS-CoV-2 spike protein in Thermothelomyces heterothallica C1. Vaccine 65: 127784. DOI: 10.1016/j.vaccine.2025.127784
Evaluation of Alphafold modeling for elucidation of nanobody-peptide epitope interactions.
Sachdev S, Roy S, Saha S, Zhao G, Kumariya R, Creemer BA, Yin R, Pierce BG, Bewley CA, Cheloha RW. 2025. Evaluation of Alphafold modeling for elucidation of nanobody-peptide epitope interactions. bioRxiv : the preprint server for biology : . DOI: 10.1101/2025.03.14.643405
Cyclic Macromolecular Chains Visualized by Cryo-EM and AFM Reveal a Ring Expansion Polymerization Mechanism in a Classical Synthetic Pathway to Polyphosphazenes.
Hlushko R, Prabhu VM, Andrianov AK. 2025. Cyclic Macromolecular Chains Visualized by Cryo-EM and AFM Reveal a Ring Expansion Polymerization Mechanism in a Classical Synthetic Pathway to Polyphosphazenes. ACS macro letters : 1476-1483. DOI: 10.1021/acsmacrolett.5c00529
Bile Acids Are Potential Negative Allosteric Modulators of M1 Muscarinic Receptors.
Yu W, MacKerell AD, Weber DJ, Raufman JP. 2025. Bile Acids Are Potential Negative Allosteric Modulators of M1 Muscarinic Receptors. Biomolecules 15(9): . DOI: 10.3390/biom15091326
Recombinant Expression and Purification of the Cyanobacterial Chaperone HtpG from Synechococcus elongatus PCC 7942.
Jiang L, Boyenle ID, Delaeter N, Liu Y. 2025. Recombinant Expression and Purification of the Cyanobacterial Chaperone HtpG from <i>Synechococcus elongatus</i> PCC 7942. Methods and protocols 8(5): . DOI: 10.3390/mps8050103
Modeling Alternative Conformational States in CASP16.
Dube N, Ramelot TA, Benavides TL, Huang YJ, Moult J, Kryshtafovych A, Montelione GT. 2025. Modeling Alternative Conformational States in CASP16. bioRxiv : the preprint server for biology : . DOI: 10.1101/2025.09.02.673835
The mammalian SKI complex is a broad-spectrum antiviral drug target that upregulates cellular cholesterol to inhibit viral replication.
Weston S, Baracco L, Taylor L, Scott AJ, Kumar G, Shapiro P, MacKerell AD, Frieman MB. 2025. The mammalian SKI complex is a broad-spectrum antiviral drug target that upregulates cellular cholesterol to inhibit viral replication. Journal of virology : e0132325. DOI: 10.1128/jvi.01323-25
Functional Relevance of CASP16 Nucleic Acid Predictions as Evaluated by Structure Providers.
Kretsch RC, Albrecht R, Andersen ES, Chen HA, Chiu W, Das R, Gezelle JG, Hartmann MD, Höbartner C, Hu Y, et al. 2025. Functional Relevance of CASP16 Nucleic Acid Predictions as Evaluated by Structure Providers. Proteins : . DOI: 10.1002/prot.70043
Diverse Functions of Plant MLO Proteins: From Mystery to Elucidation.
Li P, Xiao S. 2025. Diverse Functions of Plant MLO Proteins: From Mystery to Elucidation. Annual review of phytopathology 63(1): 147-173. DOI: 10.1146/annurev-phyto-030625-035800
Hierarchical AF2RAVE for Multiconformation Virtual Screening Targeting S100 Ca2+-Binding Proteins.
Gu X, Adury VSS, Aranganathan A, Zhuang X, Varney KM, Weber DJ, Tiwary P. 2025. Hierarchical AF2RAVE for Multiconformation Virtual Screening Targeting S100 Ca2+-Binding Proteins. Journal of chemical theory and computation 21(18): 9214-9225. DOI: 10.1021/acs.jctc.5c01093
Enhanced Production of HCV E1E2 Subunit Vaccine Candidates via Protein-Protein Interaction Identification in Glycoengineered CHO Cells.
Wu MYM, Rocamora F, Robinson CM, Shin S, Maurya S, Toth EA, Fuerst TR, Lewis NE. 2025. Enhanced Production of HCV E1E2 Subunit Vaccine Candidates via Protein-Protein Interaction Identification in Glycoengineered CHO Cells. Biotechnology journal 20(9): e70112. DOI: 10.1002/biot.70112
Updates to the CASP Infrastructure in 2024.
Kryshtafovych A, Milostan M, Lensink MF, Velankar S, Bonvin AMJJ, Moult J, Fidelis K. 2025. Updates to the CASP Infrastructure in 2024. Proteins : . DOI: 10.1002/prot.70042