• Protein solvent shell structure provides rapid analysis of hydration dynamics 

  Dahanayake, Jayangika Niroshani; Shahryari, Elaheh; Roberts, Kirsten M.; Heikes, Micah E.; Kasireddy, Chandana; Mitchell-Koch, Katie R. (American Chemical Society, 2019-03-13)

  The solvation layer surrounding a protein is clearly an intrinsic part of protein structure-dynamics-function, and our understanding of how the hydration dynamics influences protein function is emerging. We have recently ...

• High-resolution differential ion mobility separations/orbitrap mass spectrometry without buffer gas limitations 

  Baird, Matthew A.; Shliaha, Pavel V.; Anderson, Gordon A.; Moskovets, Eugene; Laiko, Victor; Makarov, Alexander A.; Jensen, Ole N.; Shvartsburg, Alexandre A. (American Chemical Society, 2019-04-29)

  Strong orthogonality between differential ion mobility spectrometry (FAIMS) and mass spectrometry (MS) makes their hybrid a powerful approach to separate isomers and isobars. Harnessing that power depends on high resolution ...

• N-methyl-4-phenylpyridinium scaffolds containing lipophilic compounds are potent complex i inhibitors and selective dopaminergic toxins 

  Lickteig, Bryan; Wimalasena, Virangika K.; Wimalasena, Kandatege (ACS, 2019-04-01)

  Although the exact cause or causes of Parkinson's disease (PD) are not fully understood, it is believed that environmental factors play a major role. The discovery that a synthetic chemical, 1-methyl-4-phenyl-1,2,3,6-tet ...

• Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease 

  Galasiti Kankanamalage, Anushka; Weerawarna, Pathum M.; Rathnayake, Athri D.; Kim, Yunjeong; Mehzabeen, Nurjahan; Battaile, Kevin P.; Lovell, Scott; Chang, Kyeong-Ok; Groutas, William C. (John Wiley and Sons, 2019-03-18)

  Human noroviruses are the primary cause of outbreaks of acute gastroenteritis worldwide. The problem is further compounded by the current lack of norovirus-specific antivirals or vaccines. Noroviruses have a single-stranded, ...

• Exploring one-state downhill protein folding in single molecules 

  Liu, Jianwei; Campos, Luis A.; Cerminara, Michele; Wang, Xiang; Ramanathan, Ravishankar; English, Douglas S.; Munoz, Victor (National Academy of Sciences, 2012-01-3)

  A one-state downhill protein folding process is barrierless at all conditions, resulting in gradual melting of native structure that permits resolving folding mechanisms step-by-step at atomic resolution. Experimental ...

• Catalysis of protein folding by chaperones in pathogenic bacteria 

  Bann, James G.; Pinkner, Jerome S.; Frieden, Carl; Hultgren, Scott J. (2004-12-14)

  Molecular chaperones are thought to inhibit off-pathway interactions such as aggregation from occurring without influencing the on-pathway formation of native structure. Here, we present a mechanism whereby the family of ...

• Altered acetylcholinesterase activity (AChE) and maze performance of developing rats (Rattus norvegicus) following mesencephalic electrical brain stimulation 

  Lewis, George A.; Preskorn, Sheldon H.; Hughes, Carroll W. (Springer-Verlag, 1977-11-17)

  Cortical arousal was altered by electrical brain stimulation (EBS) to the mesencephalic ascending reticular formation beginning at 27 days of age and administered 2 h/day for either 14 or 28 days. Subjects receiving brain ...

• Evolution of stability/flexibility relationships in beta-lactamase 

  Patterson, John; Tsilimigras, Matthew C. B.; Livesay, Dennis R.; Jacobs, Donald J. (Cell Press, 2019-02-15)

  We have curated over 100 structures of class A beta-lactamase proteins, a family of enzymes that is responsible for a considerable percentage of multidrug antibiotic resistance in bacteria. Our dataset includes three ...

• Characterizing dynamical differences between TEM-1 and TEM-52 beta-lactamases 

  Avery, Christopher; Farmer, Jenny; Tsilimigras, Matthew C. B.; David, Charles; Livesay, Dennis R.; Jacobs, Donald J. (Cell Press, 2019-02-15)

  Beta-lactamase, produced in bacteria, defends against beta-lactam antibiotics such as penicillin and cephalosporins by hydrolyzing the beta-lactam ring. This is a primary cause of antibiotic resistance to beta-lactam ...

• Antiviral drug discovery: norovirus proteases and development of inhibitors 

  Chang, Kyeong-Ok; Kim, Yunjeong; Lovell, Scott; Rathnayake, Athri D.; Groutas, William C. (MDPI AG, Basel, Switzerland, 2019-02-25)

  Proteases are a major enzyme group playing important roles in a wide variety of biological processes in life forms ranging from viruses to mammalians. The aberrant activity of proteases can lead to various diseases; ...

• Elemental dependence of structurally specific isotopic shifts in high-field ion mobility spectra 

  Baird, Matthew A.; Pathak, Pratima; Shvartsburg, Alexandre A. (ACS, 2019-02-01)

  Nearly all molecules incorporate at least one element with stable isotopes, yielding ubiquitous isotopologic envelopes in mass spectra. Those envelopes split in differential or field asymmetric waveform ion mobility (FAIMS) ...

• Periplasmic peptidyl prolyl cis-trans isomerases are not essential for viability, but SurA is required for pilus biogenesis in Escherichia coli 

  Justice, Sheryl S.; Hunstad, David A.; Harper, Jill R.; Duguay, Amy R.; Pinkner, Jerome S.; Bann, James G.; Frieden, Carl; Silhavy, Thomas J.; Hultgren, Scott J. (American Society for Microbiology, 2005-08-31)

  In Escherichia coli, FkpA, PpiA, PpiD, and SurA are the four known periplasmic cis-trans prolyl isomerases. These isomerases facilitate proper protein folding by increasing the rate of transition of proline residues between ...

• Synthesis and characterization of 2-(2-pyridinyl)pyrazine and 2,2′-bipyrazine derivatives 

  Komreddy, Venugopal R.; Rillema, D. Paul; Nguyen, Huy; Kadel, Lava R. (Journal of Heterocyclic Chemistry, 2019-01-29)

  A convenient and high yield preparation of derivatives of 2-(2-pyridinyl)pyrazine and derivatives of 2,2′-bipyrazine compounds from their derivatives of bromopyrazine using Stille coupling is reported. X-ray structures, ...

• Recommendations for reporting ion mobility mass spectrometry measurements 

  Gabelica, Valerie; Shvartsburg, Alexandre A. (Wiley, 2019-03-07)

  Here we present a guide to ion mobility mass spectrometry experiments, which covers both linear and nonlinear methods: what is measured, how the measurements are done, and how to report the results, including the uncertainties ...

• Differential ion mobility separations/mass spectrometry with high resolution in both dimensions 

  Baird, Matthew A.; Anderson, Gordon A.; Shliaha, Pavel V.; Jensen, Ole Noerregaard; Shvartsburg, Alexandre A. (American Chemical Society, 2019-01-15)

  Strong orthogonality to mass spectrometry makes differential ion mobility spectrometry (FAIMS) a powerful tool for isomer separations. However, high FAIMS resolution has been achieved overall only with buffers rich in He ...

• How does solvation layer mobility affect protein structural dynamics? 

  Dahanayake, Jayangika Niroshani; Mitchell-Koch, Katie R. (Frontiers Media S.A., 2018-07-13)

  Salvation is critical for protein structural dynamics. Spectroscopic studies have indicated relationships between protein and solvent dynamics, and rates of gas binding to heme proteins in aqueous solution were previously ...

• Polypyridyl complexes of uracil derivatives attached to 2,2 '-pyridyl 

  Nguyen, Huy; Moore, Curtis E.; Rillema, D. Paul (American Chemical Society, 2018)

  Three ligands obtained by the condensation of 2,​2'-​pyridyl with 5,​6-​diaminouracil, 5,​6-​diamino-​1-​methyluracil and 5,​6-​diamino-​1,​3-​dimethyluracil were synthesized and crystal structures of the uracil and di-​Me ...

• Carbon nanomaterials for new generation solar cells 

  Wei, Wei; Hu, Yun (American Chemical Society, 2018)

  Recently, we invented various types of 3D carbon nanomaterials via invented reactions. Those novel materials possess high elec. cond. and large accessible surface area, which are required for ideal electrode materials. ...

• Fenamate protects against 1-methyl-4-phenylpyridinium-induced apoptosis in dopaminergic MN9D cells 

  Le, Viet Q.; Mapa, Mapa S.T.; Wimalasena, Kandatege (American Chemical Society, 2018)

  Parkinson's disease (PD) is a neurodegenerative disease caused by the death of dopaminergic neurons in substania nigra. While the causes of PD under mol. level have not been fully identified, it is necessary to identify ...

• Derivatized mixed-ring heterocyclic and antenna carotene ligands 

  Komreddy, Venugopal R.; Rillema, D. Paul; Nguyen, Huy; Cruz, Arvin; Moore, Curtis E.; Senaratne, Nilmini; Kadel, Lava R.; Eichhorn, David M. (American Chemical Society, 2018)

  General synthetic methods have been devised to prep. derivatized mixed-​ring heterocyclic and antenna carotene ligands with nitrogen donor atoms. Synthetic methods involve prepn. of intermediate compds. in route to arom. ...

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