Publications

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Identifying and Assessing Putative Allosteric Sites and Modulators for CXCR4 Predicted through Network Modeling and Site Identification by Ligand Competitive Saturation.
Inan T, Flinko R, Lewis GK, MacKerell AD, Kurkcuoglu O. 2024. Identifying and Assessing Putative Allosteric Sites and Modulators for CXCR4 Predicted through Network Modeling and Site Identification by Ligand Competitive Saturation. The journal of physical chemistry. B : . DOI: 10.1021/acs.jpcb.4c00925
Deciphering S100B Allosteric Signaling: The Role of a Peptide Target, TRTK-12, as an Ensemble Modulator.
Samanta R, Zhuang X, Varney KM, Weber DJ, Matysiak S. 2024. Deciphering S100B Allosteric Signaling: The Role of a Peptide Target, TRTK-12, as an Ensemble Modulator. Journal of chemical information and modeling : . DOI: 10.1021/acs.jcim.4c00116
Combinatorially restricted computational design of protein-protein interfaces to produce IgG heterodimers.
Azzam T, Du JJ, Flowers MW, Ali AV, Hunn JC, Vijayvargiya N, Knagaram R, Bogacz M, Maravillas KE, Sastre DE, et al. 2024. Combinatorially restricted computational design of protein-protein interfaces to produce IgG heterodimers. Science advances 10(15): eadk8157. DOI: 10.1126/sciadv.adk8157
Glycoengineered recombinant alpha1-antitrypsin results in comparable in vitro and in vivo activities to human plasma-derived protein.
Rocamora F, Schoffelen S, Arnsdorf J, Toth EA, Abdul Y, Cleveland TE, Bjørn SP, Min Wu MY, McElvaney NG, Voldborg BGR, et al. 2024. Glycoengineered recombinant alpha1-antitrypsin results in comparable <i>in vitro</i> and <i>in vivo</i> activities to human plasma-derived protein. bioRxiv : the preprint server for biology : . DOI: 10.1101/2024.03.27.587088
Balancing Group I Monatomic Ion-Polar Compound Interactions for Condensed Phase Simulation in the Polarizable Drude Force Field.
Nan Y, MacKerell AD. 2024. Balancing Group I Monatomic Ion-Polar Compound Interactions for Condensed Phase Simulation in the Polarizable Drude Force Field. Journal of chemical theory and computation : . DOI: 10.1021/acs.jctc.3c01380
The immune checkpoint receptor LAG3: Structure, function, and target for cancer immunotherapy.
Mariuzza RA, Shahid S, Karade SS. 2024. The immune checkpoint receptor LAG3: Structure, function, and target for cancer immunotherapy. The Journal of biological chemistry : 107241. DOI: 10.1016/j.jbc.2024.107241
SP-CHAP, an endolysin with enhanced activity against biofilm pneumococci and nasopharyngeal colonization.
Alreja AB, Appel AE, Zhu JC, Riley SP, Gonzalez-Juarbe N, Nelson DC. 2024. SP-CHAP, an endolysin with enhanced activity against biofilm pneumococci and nasopharyngeal colonization. mBio : e0006924. DOI: 10.1128/mbio.00069-24
Engineering Degradation Rate of Polyphosphazene-Based Layer-by-Layer Polymer Coatings.
Brito J, Moon J, Hlushko R, Aliakseyeu A, Andrianov AK, Sukhishvili SA. 2024. Engineering Degradation Rate of Polyphosphazene-Based Layer-by-Layer Polymer Coatings. Journal of functional biomaterials 15(2): . DOI: 10.3390/jfb15020026
Transcription factors VviWRKY10 and VviWRKY30 co-regulate powdery mildew resistance in grapevine.
Zhou M, Wang H, Yu X, Cui K, Hu Y, Xiao S, Wen YQ. 2024. Transcription factors VviWRKY10 and VviWRKY30 co-regulate powdery mildew resistance in grapevine. Plant physiology : . DOI: 10.1093/plphys/kiae080
CRISPR-targeted mutagenesis of mitogen-activated protein kinase phosphatase 1 improves both immunity and yield in wheat.
Liu S, Zhang F, Su J, Fang A, Tian B, Yu Y, Bi C, Ma D, Xiao S, Yang Y. 2024. CRISPR-targeted mutagenesis of mitogen-activated protein kinase phosphatase 1 improves both immunity and yield in wheat. Plant biotechnology journal : . DOI: 10.1111/pbi.14312
Effect of Acetylation on the Nanofibril Formation of Chitosan from All-Atom De Novo Self-Assembly Simulations.
Romany A, Payne GF, Shen J. 2024. Effect of Acetylation on the Nanofibril Formation of Chitosan from All-Atom De Novo Self-Assembly Simulations. Molecules (Basel, Switzerland) 29(3): . DOI: 10.3390/molecules29030561
In-situ biophysical characterization of high-concentration protein formulations using wNMR.
Song J, Taraban M, Yu YB, Lu L, Biswas PG, Xu W, Xi H, Bhambhani A, Hu G, Su Y. 2024. <i>In-situ</i> biophysical characterization of high-concentration protein formulations using <i>w</i>NMR. mAbs 16(1): 2304624. DOI: 10.1080/19420862.2024.2304624
SAND: Automated Time-Domain Modeling of NMR Spectra Applied to Metabolite Quantification.
Wu Y, Sanati O, Uchimiya M, Krishnamurthy K, Wedell J, Hoch JC, Edison AS, Delaglio F. 2024. SAND: Automated Time-Domain Modeling of NMR Spectra Applied to Metabolite Quantification. Analytical chemistry : . DOI: 10.1021/acs.analchem.3c03078
Electro-Sorting Create Heterogeneity: Constructing A Multifunctional Janus Film with Integrated Compositional and Microstructural Gradients for Guided Bone Regeneration.
Lei M, Liao H, Wang S, Zhou H, Zhu J, Wan H, Payne GF, Liu C, Qu X. 2024. Electro-Sorting Create Heterogeneity: Constructing A Multifunctional Janus Film with Integrated Compositional and Microstructural Gradients for Guided Bone Regeneration. Advanced science (Weinheim, Baden-Wurttemberg, Germany) : e2307606. DOI: 10.1002/advs.202307606
Perioperative Toripalimab Plus Chemotherapy for Patients With Resectable Non-Small Cell Lung Cancer: The Neotorch Randomized Clinical Trial.
Lu S, Zhang W, Wu L, Wang W, Zhang P, , Fang W, Xing W, Chen Q, Yang L, et al. 2024. Perioperative Toripalimab Plus Chemotherapy for Patients With Resectable Non-Small Cell Lung Cancer: The Neotorch Randomized Clinical Trial. JAMA 331(3): 201-211. DOI: 10.1001/jama.2023.24735