Publications

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First-in-class mitogen-activated protein kinase (MAPK) p38α: MAPK-activated protein kinase 2 dual signal modulator with anti-inflammatory and endothelial-stabilizing properties.
Tulapurkar ME, Shirey KA, Lugkey K, Luo W, Lal R, Galan A, Mahmoud O, McClean N, Thangaraju K, Cericola D, et al. 2024. First-in-class mitogen-activated protein kinase (MAPK) p38α: MAPK-activated protein kinase 2 dual signal modulator with anti-inflammatory and endothelial-stabilizing properties. The Journal of pharmacology and experimental therapeutics 392(3): 100031. DOI: 10.1124/jpet.124.002281
Harnessing novel cytidine deaminases from the animal kingdom for robust multiplexed base editing in rice.
Contiliani DF, Sretenovic S, Dailey M, Zhou M, Cheng Y, Creste S, Xiao S, Qi Y. 2025. Harnessing novel cytidine deaminases from the animal kingdom for robust multiplexed base editing in rice. Plant biotechnology journal : . DOI: 10.1111/pbi.70000
Borrelial phosphomannose isomerase as a cell surface localized protein that retains enzymatic activity and promotes host-pathogen interaction.
Dutta S, Rana VS, Backstedt BT, Shakya AK, Kitsou C, Yas OB, Smith AA, Ronzetti MH, Lipman RM, Araujo-Aris S, et al. 2025. Borrelial phosphomannose isomerase as a cell surface localized protein that retains enzymatic activity and promotes host-pathogen interaction. mBio : e0360924. DOI: 10.1128/mbio.03609-24
3D Printed Spectroelectrochemical Platform for Redox-Based Bioelectronics.
Chen CY, Kim E, Zakaria FR, Chu MJ, Wu B, Payne GF, Bentley WE. 2025. 3D Printed Spectroelectrochemical Platform for Redox-Based Bioelectronics. Small methods : e2401843. DOI: 10.1002/smtd.202401843
On the Biosynthesis of Bioactive Tryptamines in Black Cohosh (Actaea racemosa L.).
Spiering MJ, Parsons JF, Eisenstein E. 2025. On the Biosynthesis of Bioactive Tryptamines in Black Cohosh (<i>Actaea racemosa</i> L.). Plants (Basel, Switzerland) 14(2): . DOI: 10.3390/plants14020292
Virus-Mimicking Polymer Nanocomplexes Co-Assembling HCV E1E2 and Core Proteins with TLR 7/8 Agonist-Synthesis, Characterization, and In Vivo Activity.
Fuerst TR, Marin A, Jeong S, Kulakova L, Hlushko R, Gorga K, Toth EA, Singh NJ, Andrianov AK. 2025. Virus-Mimicking Polymer Nanocomplexes Co-Assembling HCV E1E2 and Core Proteins with TLR 7/8 Agonist-Synthesis, Characterization, and In Vivo Activity. Journal of functional biomaterials 16(1): . DOI: 10.3390/jfb16010034
Computationally Efficient Polarizable MD Simulations: A Simple Water Model for the Classical Drude Oscillator Polarizable Force Field.
Teng X, Yu W, MacKerell AD. 2025. Computationally Efficient Polarizable MD Simulations: A Simple Water Model for the Classical Drude Oscillator Polarizable Force Field. The journal of physical chemistry letters : 1016-1023. DOI: 10.1021/acs.jpclett.4c03451
AlphaFold and Docking Approaches for Antibody-Antigen and Other Targets: Insights From CAPRI Rounds 47-55.
Gowthaman R, Park M, Yin R, Guest JD, Pierce BG. 2025. AlphaFold and Docking Approaches for Antibody-Antigen and Other Targets: Insights From CAPRI Rounds 47-55. Proteins : . DOI: 10.1002/prot.26801
Structure and dynamics of monoclonal antibody domains determined using spins, scattering, and simulations.
Szalai VA, Bergonzo C, Lyon R, Kelman Z, Schmidt T, Grishaev A. 2025. Structure and dynamics of monoclonal antibody domains determined using spins, scattering, and simulations. ChemMedChem : e202400917. DOI: 10.1002/cmdc.202400917
Conformational dynamics and multi-modal interaction of Paxillin with the Focal Adhesion Targeting Domain.
Bhattacharya S, He Y, Chen Y, Mohanty A, Grishaev A, Kulkarni P, Salgia R, Orban J. 2025. Conformational dynamics and multi-modal interaction of Paxillin with the Focal Adhesion Targeting Domain. bioRxiv : the preprint server for biology : . DOI: 10.1101/2025.01.01.630265
Recognition of Self and Viral Ligands by NK Cell Receptors.
Mariuzza RA, Singh P, Karade SS, Shahid S, Sharma VK. 2025. Recognition of Self and Viral Ligands by NK Cell Receptors. Immunological reviews 329(1): e13435. DOI: 10.1111/imr.13435
Detection of Putative Ligand Dissociation Pathways in Proteins Using Site-Identification by Ligand Competitive Saturation.
Yu W, Weber DJ, MacKerell AD. 2024. Detection of Putative Ligand Dissociation Pathways in Proteins Using Site-Identification by Ligand Competitive Saturation. Journal of chemical information and modeling : . DOI: 10.1021/acs.jcim.4c01814
Rapid Removal of IgG1 Carryover on Protease Column Using Protease-Safe Wash Solutions Delivered with LC Pump for HDX-MS Systems.
Kumar S, Anderson KW. 2024. Rapid Removal of IgG1 Carryover on Protease Column Using Protease-Safe Wash Solutions Delivered with LC Pump for HDX-MS Systems. Journal of the American Society for Mass Spectrometry : . DOI: 10.1021/jasms.4c00411
Protein-polyelectrolyte complexation: effects of sterically repulsive groups, macromolecular architecture and hierarchical assembly.
Hlushko R, Marin A, Andrianov AK. 2024. Protein-polyelectrolyte complexation: effects of sterically repulsive groups, macromolecular architecture and hierarchical assembly. Soft matter : . DOI: 10.1039/d4sm01254b
Extracting Orientation and Distance-Dependent Interaction Potentials between Proteins in Solutions Using Small-Angle X-ray/Neutron Scattering.
Liu Y, Hatch HW, Yuan G, Shen VK, Grishaev AV, Panchal J, Blanco M. 2024. Extracting Orientation and Distance-Dependent Interaction Potentials between Proteins in Solutions Using Small-Angle X-ray/Neutron Scattering. The journal of physical chemistry letters : 12401-12407. DOI: 10.1021/acs.jpclett.4c02629