Publications

Antibody interfaces revealed through structural mining.
Yin Y, Romei MG, Sankar K, Pal LR, Hoi KH, Yang Y, Leonard B, De Leon Boenig G, Kumar N, Matsumoto M, et al. 2022. Antibody interfaces revealed through structural mining. Computational and structural biotechnology journal 20: 4952-4968. DOI: 10.1016/j.csbj.2022.08.048
Scaffold hopping from indoles to indazoles yields dual MCL-1/BCL-2 inhibitors from MCL-1 selective leads.
Drennen B, Goodis CC, Bowen N, Yu W, Vickers G, Wilder PT, MacKerell AD, Fletcher S, Drennen B, Goodis CC, Bowen N, Yu W, Vickers G, Wilder PT, MacKerell AD, Fletcher S. 2022. Scaffold hopping from indoles to indazoles yields dual MCL-1/BCL-2 inhibitors from MCL-1 selective leads. RSC medicinal chemistry 13(8): 963-969. DOI: 10.1039/d2md00095d
Novel AR/AR-V7 and Mnk1/2 Degrader, VNPP433-3β: Molecular Mechanisms of Action and Efficacy in AR-Overexpressing Castration Resistant Prostate Cancer In Vitro and In Vivo Models.
Thomas E, Thankan RS, Purushottamachar P, Huang W, Kane MA, Zhang Y, Ambulos NP, Weber DJ, Njar VCO, Thomas E, Thankan RS, Purushottamachar P, Huang W, Kane MA, Zhang Y, Ambulos NP, Weber DJ, Njar VCO. 2022. Novel AR/AR-V7 and Mnk1/2 Degrader, VNPP433-3β: Molecular Mechanisms of Action and Efficacy in AR-Overexpressing Castration Resistant Prostate Cancer In Vitro and In Vivo Models. Cells 11(17): . DOI: 10.3390/cells11172699
Biopharmaceutical Manufacturing Readiness Levels (BRL) - A Shared Vocabulary for Biopharmaceutical Technology Development and Commercialization.
Kedia SB, Baker JC, Carbonell RG, Lee KH, Roberts CJ, Erickson J, Schiel JE, Rogers K, Schaefer G, Pluschkell S, Kedia SB, Baker JC, Carbonell RG, Lee KH, Roberts CJ, Erickson J, Schiel JE, Rogers K, Schaefer G, Pluschkell S. 2022. Biopharmaceutical Manufacturing Readiness Levels (BRL) - A Shared Vocabulary for Biopharmaceutical Technology Development and Commercialization. Biotechnology and bioengineering : . DOI: 10.1002/bit.28227
Attribute Analytics Performance Metrics from the MAM Consortium Interlaboratory Study.
Mouchahoir T, Schiel JE, Rogers R, Heckert A, Place BJ, Ammerman A, Li X, Robinson T, Schmidt B, Chumsae CM, et al. 2022. Attribute Analytics Performance Metrics from the MAM Consortium Interlaboratory Study. Journal of the American Society for Mass Spectrometry : . DOI: 10.1021/jasms.2c00129
Acclimation and Compensating Metabolite Responses to UV-B Radiation in Natural and Transgenic Populus spp. Defective in Lignin Biosynthesis.
Wong TM, Sullivan JH, Eisenstein E, Wong TM, Sullivan JH, Eisenstein E. 2022. Acclimation and Compensating Metabolite Responses to UV-B Radiation in Natural and Transgenic <i>Populus</i> spp. Defective in Lignin Biosynthesis. Metabolites 12(8): . DOI: 10.3390/metabo12080767
Extension of the CHARMM Classical Drude Polarizable Force Field to N- and O-Linked Glycopeptides and Glycoproteins.
Kognole AA, Aytenfisu AH, MacKerell AD, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, Fleishman SJ, Mariuzza RA. 2022. Editorial overview: Engineering and design. Current opinion in structural biology 75: 102437. DOI: 10.1016/j.sbi.2022.102437