• Structure-guided design, synthesis and evaluation of oxazolidinone-based inhibitors of norovirus 3CL protease 

  Damalanka, Vishnu C.; Kim, Yunjeong; Kankanamalage, Anushka C. Galasiti; Rathnayake, Athri D.; Mehzabeen, Nurjahan; Battaile, Kevin P.; Lovell, Scott; Nguyen, Harry Nhat; Lushington, Gerald H.; Chang, Kyeong-Ok; Groutas, William C. (Elsevier, 2018-01-01)

  Acute nonbacterial gastroenteritis caused by noroviruses constitutes a global public health concern and a significant economic burden. There are currently no small molecule therapeutics or vaccines for the treatment of ...

• Ni complexes of N2S ligands with amine/imine and amine/amide donors with relevance to the active site of Ni superoxide dismutase 

  Senaratne, Nilmini K.; Mwania, Tom M.; Moore, Curtis E.; Eichhorn, David M. (Elsevier, 2018-05-01)

  A series of Ni complexes of the form [Ni((NNS)-S-Im)(RS)] ((NNS)-S-Im = (2-(N-(dimethylaminoethyl)iminomethyl) benzenethiolate; R = phenyl, 4-nitrophenyl, 4-fluorophenyl, 4-chlorophenyl, 4-t-butylphenyl, t-butyl), as well ...

• Linear and differential ion mobility separations of middle-down proteoforms 

  Garabedian, Alyssa; Baird, Matthew A.; Porter, Jacob; Fouque, Kevin Jeanne Dit; Shliaha, Pavel V.; Jensen, Ole N.; Williams, Todd D.; Fernandez-Lima, Francisco; Shvartsburg, Alexandre A. (American Chemical Society, 2018)

  Comprehensive characterization of proteomes comprising the same proteins with distinct post-translational modifications (PTMs) is a staggering challenge. Many such proteoforms are isomers (localization variants) that require ...

• Differential ion mobility separations in the Low-Pressure Regime 

  Shvartsburg, Alexandre A.; Haris, Anisha; Andrzejewski, Roch; Entwistle, Andrew; Giles, Roger (American Chemical Society, 2018-01-02)

  Ion mobility spectrometry (IMS) in conjunction with mass spectrometry (MS) has emerged as a powerful platform for biological and environmental analyses. An inherent advantage of differential or field asymmetric waveform ...

• Molecular structure characterization by isotopic splitting in nonlinear ion mobility spectra 

  Kaszycki, Julia L.; Baird, Matthew A.; Shyartsburg, Alexandre A. (American Chemical Society, 2018-01-02)

  Nearly all compounds comprise numerous isotopologues ensuing from stable natural isotopes for constituent elements. The consequent isotopic envelopes in mass spectra can reveal the ion stoichiometry but not geometry. We ...

• Repurposing an inhibitor of ribosomal biogenesis with broad anti-fungal activity 

  Sun, Nuo; Li, Dongmei; Zhang, Yuhan; Killeen, Kyle; Groutas, William C.; Calderone, Richard (Nature Publishing Group, 2017-12-05)

  The lack of new antifungal compounds with unique mechanisms of action is a concern for therapeutic management of patients. To identify inhibitors against human pathogenic fungi, we screened similar to 3000 compounds provided ...

• Chapter 3 -- Current Status, Gaps, and Weaknesses of the Mechanism of Selective Dopaminergic Toxicity of MPTP/MPP+ 

  Wimalasena, Kandatege (Elsevier, 2017)

  Among Parkinson's disease (PD) toxin models, MPTP/MPP+ has been the most popular, extensively characterized, and widely used to identify the cellular mechanisms associated with the selective degeneration of dopaminergic ...

• Rapid determination of free prolyl dipeptides and 4-hydroxyproline in urine using flow-gated capillary electrophoresis 

  Zhang, Ning; Zhu, Qingfu; Gong, Maojun (Springer, 2017-12)

  Unhydrolyzed prolyl hydroxyproline (Pro-Hyp) and total 4-hydroxyproline (Hyp) in urine have been suggested as disease biomarkers for bone turnover and osteoporosis. Here, a rapid method was developed to accurately and ...

• Fast and effective ion mobility-mass spectrometry separation of D-amino-acid-containing peptides 

  Fouque, Kevin Jeanne Dit; Garabedian, Alyssa; Porter, Jacob; Baird, Matthew A.; Pang, Xueqin; Williams, Todd D.; Li, Lingjun; Shvartsburg, Alexandre A.; Fernandez-Lima, Francisco (American Chemical Society, 2017-11-01)

  Despite often minute concentrations in vivo, d-amino acid containing peptides (DAACPs) are crucial to many life processes. Standard proteomics protocols fail to detect them as d/l substitutions do not affect the peptide ...

• Evaluating electronic structure methods for accurate calculation of F-19 chemical shifts in fluorinated amino acids 

  Dahanayake, Jayangika Niroshani; Kasireddy, Chandana; Ellis, Jonathan M.; Hildebrandt, Derek; Hull, Olivia A.; Karnes, Joseph P.; Morlan, Dylan; Mitchell-Koch, Katie R. (Wiley, 2017-11-15)

  The ability of electronic structure methods (11 density functionals, HF, and MP2 calculations; two basis sets and two solvation models) to accurately calculate the F-19 chemical shifts of 31 structures of fluorinated amino ...

• Rapid amino acid analysis of beers using flow-gated capillary electrophoresis coupled with side-by-side calibration 

  Zhu, Qingfu; Zhang, Ning; Gong, Maojun (Royal Society of Chemistry, 2017-08-21)

  Amino acid analysis is an important procedure to measure free amino acids (AAs) in various samples including proteins, blood plasma, urine, foods and beverages. Due to the complexity of these samples, chemical separations ...

• Palladin Can Compensate for Arp2/3 Complex Defects and Structurally Organizes Actin-Rich Structures Generated during Listeria monocytogenes Infections 

  Dhanda, Aaron S.; Vogl, A. Wayne; Otey, Carol A.; Beck, Moriah R.; Guttman, Julian A. (Federation of American Societies for Experimental Biology, 2017-04)

  The actin cytoskeleton is co-opted by the invasive and motile bacteria Listeria monocytogenes (Listeria) for their entry, intracellular motility and dissemination from one cell to another. Once inside host cells, these ...

• Rheostat or Toggle: Examining the role of non-conserved mutations to LURE students into research 

  Ayella, Allan; Moriah, Beck R. (Federation of American Societies for Experimental Biology, 2017-04)

  There is a growing movement to involve undergraduate students in authentic research experiences. A variety of studies have indicated the strength of this approach in developing scientific aptitude, confidence, critical ...

• Conformational Changes in Palladin Actin-Binding Domains Measured by Fluorescent Resonance Energy Transfer 

  Womack, Samuel; Vattepu, Ravi; Beck, Moriah R. (Federation of American Societies for Experimental Biology, 2017-04)

  The fundamental goal of our research is to understand how cell motility in both normal and metastatic cells is regulated by palladin, an actin binding protein that plays a key role in remodeling the actin cytoskeleton. Our ...

• Structure, Dynamics and Folding of an Immunoglobulin-like Domain of Actin Binding Protein Palladin 

  Vattepu, Ravi; Beck, Moriah R. (Federation of American Societies for Experimental Biology, 2017-04)

  While members of the immunoglobulin (Ig) share a very conserved folding pattern, this family is also the most diverse in terms of function and sequence. The conserved ®–sandwich fold of Ig domains provides a stable scaffold ...

• Improving personalized medicine by examining structure-function patterns in the non-conserved regions of lactate dehydrogenase (LDH) 

  Alao, Esther Dami; Ayella, Allan; Beck, Moriah R. (Federation of American Societies for Experimental Biology, 2017-04)

  Personalized medicine relies on our ability to make predictions about disease susceptibility based on differences in protein or gene sequences. Recent research has suggested that the non-conserved regions of proteins, those ...

• Myopalladin's role in cardiac muscle function and disease 

  Kadarla, Vinay K.; Bigge, Brae Marie; Beck, Moriah R. (Federation of American Societies for Experimental Biology, 2017-04)

  Decades of research have provided fundamental insight into the human heart’s structure and function. Yet, most cardiac malformations remain a mystery as scientists and clinicians continue to examine how inherited mutations ...

• In silico studies of small molecule interactions with enzymes reveal aspects of catalytic function 

  Verma, Rajni; Mitchell-Koch, Katie R. (MDPI AG, 2017-07-14)

  Small molecules, such as solvent, substrate, and cofactor molecules, are key players in enzyme catalysis. Computational methods are powerful tools for exploring the dynamics and thermodynamics of these small molecules as ...

• Design, synthesis, and evaluation of novel prodrugs of transition state inhibitors of norovirus 3CL protease 

  Kankanamalage, Anushka C. Galasiti; Kim, Yunjeong; Rathnayake, Athri D.; Alliston, Kevin R.; Butler, Michelle M.; Cardinale, Steven C.; Bowlin, Terry L.; Groutas., William C.; Chang, Kyeong-Ok (American Chemical Society, 2017-07-03)

  Ester and carbamate prodrugs of aldehyde bisulfite adduct inhibitors were synthesized in order to improve their pharmacokinetic and pharmacodynamic properties. The inhibitory activity of the compounds against norovirus ...

• Broad separation of isomeric lipids by high-resolution differential ion mobility spectrometry with tandem mass spectrometry 

  Bowman, Andrew P.; Abzalimov, Rinat R.; Shvartsburg, Alexandre A. (Springer, 2017-08)

  Maturation of metabolomics has brought a deeper appreciation for the importance of isomeric identity of lipids to their biological role, mirroring that for proteoforms in proteomics. However, full characterization of the ...

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