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Publications

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Cryo-EM Structures Reveal the Molecular Basis of Asymmetric Allosteric Activation by MMOB in the Hydroxylase of Soluble Methane Monooxygenase.
Hwang Y, Ryu B, Park S, Lee DH, Hong HJ, Na JG, Song CG, Kang HG, Pozharski E, Lee SJ. 2026. Cryo-EM Structures Reveal the Molecular Basis of Asymmetric Allosteric Activation by MMOB in the Hydroxylase of Soluble Methane Monooxygenase. Advanced science (Weinheim, Baden-Wurttemberg, Germany) : e17312. DOI: 10.1002/advs.202517312
mAbClust with AlphaFold 3 avoids hallucinations to define a quaternary broadly neutralizing HCV epitope.
Paul HT, Mimms JL, Aboueid H, Sanchez Buitrago L, Kulakova L, Wilcox X, Kuhn K, Zhang H, Toth EA, Skinner N, et al. 2026. mAbClust with AlphaFold 3 avoids hallucinations to define a quaternary broadly neutralizing HCV epitope. bioRxiv : the preprint server for biology : . DOI: 10.64898/2026.01.06.698032
First-in-Class Potent, Dual HDAC6/Proteasome Inhibitors Lacking a Hydroxamic Acid Motif: Discovery of Novel Anti-Multiple Myeloma Agents.
Chan AM, Lowe BD, Cottingham AL, Van Eker D, Aytenfisu AH, Jones JW, MacKerell AD, Pearson RM, Fletcher S. 2026. First-in-Class Potent, Dual HDAC6/Proteasome Inhibitors Lacking a Hydroxamic Acid Motif: Discovery of Novel Anti-Multiple Myeloma Agents. ACS medicinal chemistry letters 17(1): 125-132. DOI: 10.1021/acsmedchemlett.5c00500
Efficacy of Inhalable Endolysin Cpl-1 Formulations in Combination with Gentamicin or Endolysin Pal in a Murine Lung Infection Model.
Wang Y, Stevens MT, Wang T, Alreja AB, Nelson DC, Britton WJ, Chan HK. 2026. Efficacy of Inhalable Endolysin Cpl-1 Formulations in Combination with Gentamicin or Endolysin Pal in a Murine Lung Infection Model. Pharmaceutical research : . DOI: 10.1007/s11095-025-03942-z
Antigenicity of key hepatitis C virus E1E2 glycoprotein neutralizing sites is genotype independent.
Mimms JL, Sinnis-Bourozikas A, Felbinger NR, Frumento N, Paul HT, Patel AH, Keck Z, Foung SKH, Law M, Urbanowicz RA, et al. 2026. Antigenicity of key hepatitis C virus E1E2 glycoprotein neutralizing sites is genotype independent. The Journal of general virology 107(1): . DOI: 10.1099/jgv.0.002201
Template-based RNA structure prediction advanced through a blind code competition.
Lee Y, He S, Oda T, Rao GJ, Kim Y, Kim R, Kim H, Heng CK, Kowerko D, Li H, et al. 2025. Template-based RNA structure prediction advanced through a blind code competition. bioRxiv : the preprint server for biology : . DOI: 10.64898/2025.12.30.696949
Metabolite Fraction Libraries for Quantitative NMR Metabolomics.
Esselman C, Garrison K, Ponce L, Borges RM, Delaglio F, Edison AS. 2025. Metabolite Fraction Libraries for Quantitative NMR Metabolomics. bioRxiv : the preprint server for biology : . DOI: 10.64898/2025.12.30.696914
Drude SILCS-Nucleic: Harnessing Explicit Electronic Polarization in Targeting RNA and DNA for Drug Design.
Michel HM, Brown AM, MacKerell AD, Lemkul JA. 2025. Drude SILCS-Nucleic: Harnessing Explicit Electronic Polarization in Targeting RNA and DNA for Drug Design. bioRxiv : the preprint server for biology : . DOI: 10.64898/2025.12.20.695737
Multiplatform Benchtop NMR Interlaboratory Study of Model Liquid Dosage Forms of Pharmaceutical Products.
Briggs KT, Delaglio F, Taraban MB, Brinson RG, Arbogast L, Lichtenthal B, Pennestri M, Espina R, Robert H, Araneda JF, et al. 2026. Multiplatform Benchtop NMR Interlaboratory Study of Model Liquid Dosage Forms of Pharmaceutical Products. Analytical chemistry : . DOI: 10.1021/acs.analchem.5c05487
B cell transcriptomics reveals lasting dysregulation and rapid decline of protective memory after hepatitis C cure.
Chen F, Giang E, Natarajan P, Mondala TS, Head SR, Lau SC, Sundaresan A, Kulakova L, Lin X, Aneja J, et al. 2025. B cell transcriptomics reveals lasting dysregulation and rapid decline of protective memory after hepatitis C cure. bioRxiv : the preprint server for biology : . DOI: 10.1101/2025.10.24.664545
Rational design of flavivirus E protein vaccine optimizes immunogenicity and mitigates antibody dependent enhancement risk.
Wang Y, Galkin A, Shang X, Marin A, Jin S, Ye TJ, Bale S, Chiang CI, Chowdhury A, Chenine AL, et al. 2025. Rational design of flavivirus E protein vaccine optimizes immunogenicity and mitigates antibody dependent enhancement risk. Nature communications : . DOI: 10.1038/s41467-025-67447-4
Utilizing plant synthetic biology to accelerate plant-microbe interactions research.
Yang X, Tannous J, Rush TA, Del Valle I, Xiao S, Maharjan B, Liu Y, Weston DJ, De K, Tschaplinski TJ, et al. 2025. Utilizing plant synthetic biology to accelerate plant-microbe interactions research. Biodesign research 7(2): 100007. DOI: 10.1016/j.bidere.2025.100007
Top-Down Scoring of Spectral Fitness by Image Analysis for Protein Structure Validation.
Harding BD, DeZonia B, Garg R, Hu Z, Delaglio F, Grant T, Rienstra CM. 2025. Top-Down Scoring of Spectral Fitness by Image Analysis for Protein Structure Validation. Journal of chemical information and modeling : . DOI: 10.1021/acs.jcim.5c02159
Computational Modeling of PROTAC Ternary Complexes as Ensembles Using SILCS-xTAC.
Nordquist EB, Zhao M, Yu W, MacKerell AD. 2025. Computational Modeling of PROTAC Ternary Complexes as Ensembles Using SILCS-xTAC. Journal of chemical information and modeling : . DOI: 10.1021/acs.jcim.5c02045
Arrhythmia Risk Predictions from Molecular Simulations of Cardiac Ion Channel-Drug Interactions.
Rouen KC, Narang K, Han Y, Wang D, Jang E, Brunkow S, Yarov-Yarovoy V, MacKerell AD, Vorobyov I. 2025. Arrhythmia Risk Predictions from Molecular Simulations of Cardiac Ion Channel-Drug Interactions. Biophysical journal : . DOI: 10.1016/j.bpj.2025.12.015