Publications

Chemoselective Proteomics, Zinc Fingers, and a Zinc(II) Model for H2S Mediated Persulfidation.
Stoltzfus AT, Ballot JG, Vignane T, Li H, Worth MM, Muller L, Siegler MA, Kane MA, Filipovic MR, Goldberg DP, et al. 2024. Chemoselective Proteomics, Zinc Fingers, and a Zinc(II) Model for H2S Mediated Persulfidation. Angewandte Chemie (International ed. in English) : e202401003. DOI: 10.1002/anie.202401003
Hepatitis C Virus E1E2 Structure, Diversity, and Implications for Vaccine Development.
Pierce BG, Felbinger N, Metcalf M, Toth EA, Ofek G, Fuerst TR. 2024. Hepatitis C Virus E1E2 Structure, Diversity, and Implications for Vaccine Development. Viruses 16(5): . DOI: 10.3390/v16050803
Cutting Edge: LAG3 Dimerization Is Required for TCR/CD3 Interaction and Inhibition of Antitumor Immunity.
Adam K, Lipatova Z, Abdul Ghafoor Raja M, Mishra AK, Mariuzza RA, Workman CJ, Vignali DAA. 2024. Cutting Edge: LAG3 Dimerization Is Required for TCR/CD3 Interaction and Inhibition of Antitumor Immunity. Journal of immunology (Baltimore, Md. : 1950) : . DOI: 10.4049/jimmunol.2300673
Proscan: a structure-based proline design web server.
Felbinger N, Ribeiro-Filho HV, Pierce BG. 2024. Proscan: a structure-based proline design web server. Nucleic acids research : . DOI: 10.1093/nar/gkae408
Vaccine induction of heterologous HIV-1-neutralizing antibody B cell lineages in humans.
Williams WB, Alam SM, Ofek G, Erdmann N, Montefiori DC, Seaman MS, Wagh K, Korber B, Edwards RJ, Mansouri K, et al. 2024. Vaccine induction of heterologous HIV-1-neutralizing antibody B cell lineages in humans. Cell : . DOI: 10.1016/j.cell.2024.04.033
Pilot study indicates that a gluten-free diet lowers oxidative stress for gluten-sensitive persons with schizophrenia.
Kim E, Redwood S, Liu F, Roche DJO, Chen S, Bentley WE, Eaton WW, Čiháková D, Talor MV, Kelly DL, et al. 2024. Pilot study indicates that a gluten-free diet lowers oxidative stress for gluten-sensitive persons with schizophrenia. Schizophrenia research 269: 71-78. DOI: 10.1016/j.schres.2024.05.001
An important consideration when expressing mAbs in Escherichia coli.
Siegall WB, Lyon RB, Kelman Z. 2024. An important consideration when expressing mAbs in Escherichia coli. Protein expression and purification : 106499. DOI: 10.1016/j.pep.2024.106499
FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and Validation.
Kumar A, MacKerell AD. 2024. FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and Validation. The journal of physical chemistry. B : . DOI: 10.1021/acs.jpcb.4c01314
Extremophiles in a changing world.
Cowan DA, Albers SV, Antranikian G, Atomi H, Averhoff B, Basen M, Driessen AJM, Jebbar M, Kelman Z, Kerou M, et al. 2024. Extremophiles in a changing world. Extremophiles : life under extreme conditions 28(2): 26. DOI: 10.1007/s00792-024-01341-7
Redox active plant phenolic, acetosyringone, for electrogenetic signaling.
Zakaria FR, Chen CY, Li J, Wang S, Payne GF, Bentley WE. 2024. Redox active plant phenolic, acetosyringone, for electrogenetic signaling. Scientific reports 14(1): 9666. DOI: 10.1038/s41598-024-60191-7
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