• High-precision megahertz-to-terahertz dielectric spectroscopy of protein collective motions and hydration dynamics 

  Charkhesht, Ali; Regmi, Chola K.; Mitchell-Koch, Katie R.; Cheng, Shengfeng; Vinh, Nguyen Q. (American Chemical Society, 2018-06-01)

  The low-frequency collective vibrational modes in proteins as well as the protein-water interface have been suggested as dominant factors controlling the efficiency of biochemical reactions and biological energy transport. ...

• Progress in Our Understanding of 19F Chemical Shifts 

  Dahanayake, Jayangika Niroshani; Kasireddy, Chandana; Karnes, Joseph P.; Verma, Rajni; Steinert, Ryan M.; Hildebrandt, Derek; Hull, Olivia A.; Ellis, Jonathan M.; Mitchell-Koch, Katie R. (Elsevier, 2018)

  Fluorine NMR spectroscopy has diverse applications, including characterization of chemical reaction mechanisms, protein structure-function studies, and solid-state NMR characterization of crystalline, amorphous, and soft ...

• Entropy connects water structure and dynamics in protein hydration layer 

  Dahanayake, Jayangika Niroshani; Mitchell-Koch, Katie R. (Royal Society of Chemistry, 2018-07-03)

  The enzyme Candida Antarctica lipase B (CALB) serves here as a model for understanding connections among hydration layer dynamics, solvation shell structure, and protein surface structure. The structure and dynamics of ...

• A course-based undergraduate research experience investigating the consequences of nonconserved mutations in lactate dehydrogenase 

  Ayella, Allan; Beck, Moriah R. (Wiley, 2018-05)

  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 ...

• Palladin compensates for the Arp2/3 complex and supports actin structures during Listeria Infections 

  Dhanda, Aaron S.; Vogl, A. Wayne; Albraiki, Sharifah E.; Otey, Carol A.; Beck, Moriah R.; Guttman, Julian A. (American Society For Microbiology, 2018-04-10)

  Palladin is an important component of motile actin-rich structures and nucleates branched actin filament arrays in vitro. Here we examine the role of palladin during Listeria monocytogenes infections in order to tease out ...

• Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element 

  Kankanamalage, Anushka C. Galasiti; Kim, Yunjeong; Damalanka, Vishnu C.; Rathnayake, Athri D.; Fehr, Anthony R.; Mehzabeen, Nurjahan; Battaile, Kevin P.; Lovell, Scott; Lushington, Gerald H.; Perlman, Stanley; Chang, Kyeong-Ok; Groutas, William C. (Elsevier, 2018-04-25)

  There are currently no approved vaccines or small molecule therapeutics available for the prophylaxis or treatment of Middle East Respiratory Syndrome coronavirus (MERS-CoV) infections. MERS-CoV 3CL protease is essential ...

• Insight into Ligand Binding and Conformational Dynamics of Kynurenine 3-Monooxygenase 

  Verma, Rajni; Mitchell-Koch, Katie R. (Cell Press, 2018-02-02)

  Cellular and developmental pathogenesis is the result of complicated cellular processes involving molecular interactions among cells and their intra- and inter-cellular milieus. The characterization of molecular interactions ...

• Thermal switch using controlled capillary transition in heterogeneous nanostructures 

  Avanessian, Tadeh; Hwang, Gisuk (Elsevier, 2018-06)

  The development of a nanoscale thermal switch is a crucial step toward advanced thermal management systems including future thermal logic gates and computers. This study demonstrates a new nanoscale thermal switch mechanism ...

• Efficacy of a 3C-like protease inhibitor in treating various forms of acquired feline infectious peritonitis 

  Pedersen, Niels C.; Kim, Yunjeong; Liu, Hongwei; Kankanamalage, Anushka C. Galasiti; Eckstrand, Chrissy; Groutas, William C.; Bannasch, Michael; Meadows, Juliana M.; Chang, Kyeong-Ok (SAGE, 2018-04)

  Objectives The safety and efficacy of the 3C-like protease inhibitor GC376 was tested on a cohort of client-owned cats with various forms of feline infectious peritonitis (FIP). Methods Twenty cats from 3.3-82 months of ...

• 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 ...

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