Publications

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Extension of the CHARMM Classical Drude Polarizable Force Field to N- and O-Linked Glycopeptides and Glycoproteins.
Kognole AA, Aytenfisu AH, MacKerell AD. 2022. Extension of the CHARMM Classical Drude Polarizable Force Field to N- and O-Linked Glycopeptides and Glycoproteins. The journal of physical chemistry. B : . DOI: 10.1021/acs.jpcb.2c04245
Polyphosphazene: A New Adjuvant Platform for Cocaine Vaccine Development.
Lin M, Marin A, Ellis B, Eubanks LM, Andrianov AK, Janda KD. 2022. Polyphosphazene: A New Adjuvant Platform for Cocaine Vaccine Development. Molecular pharmaceutics : . DOI: 10.1021/acs.molpharmaceut.2c00489
Protein G: β-galactosidase fusion protein for multi-modal bioanalytical applications.
Motabar D, Wang S, Tsao CY, Payne GF, Bentley WE. 2022. Protein G: β-galactosidase fusion protein for multi-modal bioanalytical applications. Biotechnology progress : e3297. DOI: 10.1002/btpr.3297
Quorum sensing componentry opens new lines of communication.
Wang S, Payne GF, Bentley WE. 2022. Quorum sensing componentry opens new lines of communication. The EMBO journal : e112162. DOI: 10.15252/embj.2022112162
Multicolor plate reader fluorescence calibration.
Beal J, Telmer CA, Vignoni A, Boada Y, Baldwin GS, Hallett L, Lee T, Selvarajah V, Billerbeck S, Brown B, et al. 2022. Multicolor plate reader fluorescence calibration. Synthetic biology (Oxford, England) 7(1): ysac010. DOI: 10.1093/synbio/ysac010
Associations Between Sleep Health and Amygdala Reactivity to Negative Facial Expressions in the UK Biobank Cohort.
Schiel JE, Tamm S, Holub F, Petri R, Dashti HS, Domschke K, Feige B, Lane JM, Riemann D, Rutter MK, et al. 2022. Associations Between Sleep Health and Amygdala Reactivity to Negative Facial Expressions in the UK Biobank Cohort. Biological psychiatry : . DOI: 10.1016/j.biopsych.2022.05.023
Spatial requirements for ITAM signaling in an intracellular natural killer cell model membrane.
Chong G, MacKerell AD. 2022. Spatial requirements for ITAM signaling in an intracellular natural killer cell model membrane. Biochimica et biophysica acta. General subjects : 130221. DOI: 10.1016/j.bbagen.2022.130221
Preserving the Integrity of Empirical Force Fields.
Orr AA, Sharif S, Wang J, MacKerell AD. 2022. Preserving the Integrity of Empirical Force Fields. Journal of chemical information and modeling : . DOI: 10.1021/acs.jcim.2c00615
SILCS-RNA: Toward a Structure-Based Drug Design Approach for Targeting RNAs with Small Molecules.
Kognole AA, Hazel A, MacKerell AD. 2022. SILCS-RNA: Toward a Structure-Based Drug Design Approach for Targeting RNAs with Small Molecules. Journal of chemical theory and computation : . DOI: 10.1021/acs.jctc.2c00381
Altered blood-brain barrier transport of nanotherapeutics in lysosomal storage diseases.
Solomon M, Loeck M, Silva-Abreau M, Moscoso R, Bautista R, Vigo M, Muro S. 2022. Altered blood-brain barrier transport of nanotherapeutics in lysosomal storage diseases. Journal of controlled release : official journal of the Controlled Release Society : . DOI: 10.1016/j.jconrel.2022.07.022
Benchmarking AlphaFold for protein complex modeling reveals accuracy determinants.
Yin R, Feng BY, Varshney A, Pierce BG. 2022. Benchmarking AlphaFold for protein complex modeling reveals accuracy determinants. Protein science : a publication of the Protein Society 31(8): e4379. DOI: 10.1002/pro.4379
Immunogenicity of Endolysin PlyC.
Harhala MA, Gembara K, Nelson DC, Miernikiewicz P, Dąbrowska K. 2022. Immunogenicity of Endolysin PlyC. Antibiotics (Basel, Switzerland) 11(7): . DOI: 10.3390/antibiotics11070966
Tuning Design Parameters of ICAM-1-Targeted 3DNA Nanocarriers to Optimize Pulmonary Targeting Depending on Drug Type.
Roki N, Solomon M, Bowers J, Getts L, Getts RC, Muro S. 2022. Tuning Design Parameters of ICAM-1-Targeted 3DNA Nanocarriers to Optimize Pulmonary Targeting Depending on Drug Type. Pharmaceutics 14(7): . DOI: 10.3390/pharmaceutics14071496
Editorial overview: Engineering and design.
Fleishman SJ, Mariuzza RA. 2022. Editorial overview: Engineering and design. Current opinion in structural biology 75: 102437. DOI: 10.1016/j.sbi.2022.102437
Structural Features of Antibody-Peptide Recognition.
Lee JH, Yin R, Ofek G, Pierce BG. 2022. Structural Features of Antibody-Peptide Recognition. Frontiers in immunology 13: 910367. DOI: 10.3389/fimmu.2022.910367