Publications

Early human B cell signatures of the primary antibody response to mRNA vaccination.
Kardava L, Rachmaninoff N, Lau WW, Buckner CM, Trihemasava K, Blazkova J, Lopes de Assis F, Wang W, Zhang X, Wang Y, et al. 2022. Early human B cell signatures of the primary antibody response to mRNA vaccination. Proceedings of the National Academy of Sciences of the United States of America 119(28): e2204607119. DOI: 10.1073/pnas.2204607119
Accurate modeling of RNA hairpins through the explicit treatment of electronic polarizability with the classical Drude oscillator force field.
Sengul MY, MacKerell AD, Sengul MY, MacKerell AD. 2022. Accurate modeling of RNA hairpins through the explicit treatment of electronic polarizability with the classical Drude oscillator force field. Journal of computational biophysics and chemistry 21(4): 461-471. DOI: 10.1142/s2737416521420060
Network-based redox communication between abiotic interactive materials.
Li J, Zhao Z, Kim E, Rzasa JR, Zong G, Wang LX, Bentley WE, Payne GF, Li J, Zhao Z, Kim E, Rzasa JR, Zong G, Wang LX, Bentley WE, Payne GF. 2022. Network-based redox communication between abiotic interactive materials. iScience 25(7): 104548. DOI: 10.1016/j.isci.2022.104548
Chromatography at -30 °C for Reduced Back-Exchange, Reduced Carryover, and Improved Dynamic Range for Hydrogen-Deuterium Exchange Mass Spectrometry.
Anderson KW, Hudgens JW, Anderson KW, Hudgens JW. 2022. Chromatography at -30 °C for Reduced Back-Exchange, Reduced Carryover, and Improved Dynamic Range for Hydrogen-Deuterium Exchange Mass Spectrometry. Journal of the American Society for Mass Spectrometry : . DOI: 10.1021/jasms.2c00096
Large-scale synthesis of galeterone and lead next generation galeterone analog VNPP433-3β.
Purushottamachar P, Thomas E, Thankan RS, Rudchenko V, Huang G, Njar VCO, Purushottamachar P, Thomas E, Thankan RS, Rudchenko V, Huang G, Njar VCO. 2022. Large-scale synthesis of galeterone and lead next generation galeterone analog VNPP433-3β. Steroids : 109062. DOI: 10.1016/j.steroids.2022.109062
MYB308-mediated transcriptional activation of plasma membrane H + -ATPase 6 promotes iron uptake in citrus.
Fan Z, Wu Y, Zhao L, Fu L, Deng L, Deng J, Ding D, Xiao S, Deng X, Peng S, et al. 2022. MYB308-mediated transcriptional activation of plasma membrane H <b>+</b> -ATPase 6 promotes iron uptake in citrus. Horticulture research 9: uhac088. DOI: 10.1093/hr/uhac088
Novel deuterated Mnk1/2 protein degrader VNLG-152R analogs: Synthesis, In vitro Anti-TNBC activities and pharmacokinetics in mice.
Purushottamachar P, Thomas E, Thankan RS, Njar VCO, Purushottamachar P, Thomas E, Thankan RS, Njar VCO. 2022. Novel deuterated Mnk1/2 protein degrader VNLG-152R analogs: Synthesis, In vitro Anti-TNBC activities and pharmacokinetics in mice. European journal of medicinal chemistry 238: 114441. DOI: 10.1016/j.ejmech.2022.114441
Structural and biophysical properties of farnesylated KRas interacting with the chaperone SmgGDS-558.
Michalak DJ, Unger B, Lorimer E, Grishaev A, Williams CL, Heinrich F, Lösche M, Michalak DJ, Unger B, Lorimer E, Grishaev A, Williams CL, Heinrich F, Lösche M. 2022. Structural and biophysical properties of farnesylated KRas interacting with the chaperone SmgGDS-558. Biophysical journal : . DOI: 10.1016/j.bpj.2022.05.028
Hierarchically Structured, All-Aqueous-Coated Hydrophobic Surfaces with pH-Selective Droplet Transfer Capability.
Brito J, Asawa K, Marin A, Andrianov AK, Choi CH, Sukhishvili SA, Brito J, Asawa K, Marin A, Andrianov AK, Choi CH, Sukhishvili SA. 2022. Hierarchically Structured, All-Aqueous-Coated Hydrophobic Surfaces with pH-Selective Droplet Transfer Capability. ACS applied materials & interfaces : . DOI: 10.1021/acsami.2c04499
Interlaboratory Studies Using the NISTmAb to Advance Biopharmaceutical Structural Analytics.
Yandrofski K, Mouchahoir T, De Leoz ML, Duewer D, Hudgens JW, Anderson KW, Arbogast L, Delaglio F, Brinson RG, Marino JP, et al. 2022. Interlaboratory Studies Using the NISTmAb to Advance Biopharmaceutical Structural Analytics. Frontiers in molecular biosciences 9: 876780. DOI: 10.3389/fmolb.2022.876780
Conformational dynamics of the hepatitis B virus pre-genomic RNA on multiple time scales: implications for viral replication.
Olenginski LT, Kasprzak WK, Bergonzo C, Shapiro BA, Dayie TK, Olenginski LT, Kasprzak WK, Bergonzo C, Shapiro BA, Dayie TK. 2022. Conformational dynamics of the hepatitis B virus pre-genomic RNA on multiple time scales: implications for viral replication. Journal of molecular biology : 167633. DOI: 10.1016/j.jmb.2022.167633
Metallated Anticancer Peptides: An Expanded Mechanism that Encompasses Physical and Chemical Bilayer Disruption.
Mihailescu E, Comert F, Heinrich F, Chowdhury A, Schoeneck M, Darling C, Anderson K, Libardo MD, Angeles-Boza A, Silin V, et al. 2022. Metallated Anticancer Peptides: An Expanded Mechanism that Encompasses Physical and Chemical Bilayer Disruption. FASEB journal : official publication of the Federation of American Societies for Experimental Biology 36 Suppl 1: . DOI: 10.1096/fasebj.2022.36.S1.R4666
In Silico Identification of a β2 Adrenergic Receptor Allosteric Site that Selectively Augments Canonical β2 AR-Gs Signaling and Function.
Shah SD, Lind C, De Pascali F, Penn RB, MacKerell AD, Deshpande DA, Shah SD, Lind C, De Pascali F, Penn RB, MacKerell AD, Deshpande DA. 2022. In Silico Identification of a β2 Adrenergic Receptor Allosteric Site that Selectively Augments Canonical β2 AR-Gs Signaling and Function. FASEB journal : official publication of the Federation of American Societies for Experimental Biology 36 Suppl 1: . DOI: 10.1096/fasebj.2022.36.S1.R3986
Transcriptome profiling reveals that VNPP433-3β, the lead next-generation galeterone analog inhibits prostate cancer stem cells by downregulating epithelial-mesenchymal transition and stem cell markers.
Thomas E, Thankan RS, Purushottamachar P, Huang W, Kane MA, Zhang Y, Ambulos N, Weber DJ, Njar VCO, Thomas E, Thankan RS, Purushottamachar P, Huang W, Kane MA, Zhang Y, Ambulos N, Weber DJ, Njar VCO. 2022. Transcriptome profiling reveals that VNPP433-3β, the lead next-generation galeterone analog inhibits prostate cancer stem cells by downregulating epithelial-mesenchymal transition and stem cell markers. Molecular carcinogenesis : . DOI: 10.1002/mc.23406
Ligand-Bound Forced Degradation as a Strategy to Generate Functionally Relevant Analytical Challenge Materials for Assessment of CQAs.
Giddens JP, Schiel JE, Giddens JP, Schiel JE. 2022. Ligand-Bound Forced Degradation as a Strategy to Generate Functionally Relevant Analytical Challenge Materials for Assessment of CQAs. Frontiers in molecular biosciences 9: 789973. DOI: 10.3389/fmolb.2022.789973
Conformational Heterogeneity of UCAAUC RNA Oligonucleotide from Molecular Dynamics Simulations, SAXS, and NMR experiments.
Bergonzo C, Grishaev AV, Bottaro S, Bergonzo C, Grishaev AV, Bottaro S. 2022. Conformational Heterogeneity of UCAAUC RNA Oligonucleotide from Molecular Dynamics Simulations, SAXS, and NMR experiments. RNA (New York, N.Y.) : . DOI: 10.1261/rna.078888.121
Identification of Endoplasmic Reticulum α-Glucosidase I from a Thermophilic Fungus as a Platform for Structure-Guided Antiviral Drug Design.
Karade SS, Kolesnikov A, Treston AM, Mariuzza RA, Karade SS, Kolesnikov A, Treston AM, Mariuzza RA. 2022. Identification of Endoplasmic Reticulum α-Glucosidase I from a Thermophilic Fungus as a Platform for Structure-Guided Antiviral Drug Design. Biochemistry : . DOI: 10.1021/acs.biochem.2c00092
Cholecalciferol complexation with hydroxypropyl-β-cyclodextrin (HPBCD) and its molecular dynamics simulation.
Wang F, Yu W, Popescu C, Ibrahim AA, Yu D, Pearson R, MacKerell AD, Hoag SW, Wang F, Yu W, Popescu C, Ibrahim AA, Yu D, Pearson R, MacKerell AD, Hoag SW. 2022. Cholecalciferol complexation with hydroxypropyl-β-cyclodextrin (HPBCD) and its molecular dynamics simulation. Pharmaceutical development and technology : 1-10. DOI: 10.1080/10837450.2022.2064492
Controlled Proteolysis of an Essential Virulence Determinant Dictates Infectivity of Lyme Disease Pathogens.
Thakur M, Bista S, Foor SD, Dutta S, Yang X, Ronzetti M, Rana VS, Kitsou C, Linden SB, Altieri AS, et al. 2022. Controlled Proteolysis of an Essential Virulence Determinant Dictates Infectivity of Lyme Disease Pathogens. Infection and immunity : e0005922. DOI: 10.1128/iai.00059-22
Comparison between Nanoparticle Encapsulation and Surface Loading for Lysosomal Enzyme Replacement Therapy.
Muntimadugu E, Silva-Abreu M, Vives G, Loeck M, Pham V, Del Moral M, Solomon M, Muro S, Muntimadugu E, Silva-Abreu M, Vives G, Loeck M, Pham V, Del Moral M, Solomon M, Muro S. 2022. Comparison between Nanoparticle Encapsulation and Surface Loading for Lysosomal Enzyme Replacement Therapy. International journal of molecular sciences 23(7): . DOI: 10.3390/ijms23074034