Research Output

2015

Binding of substrate locks the electrochemistry of CRY-DASH into DNA repair

Gindt, Y. M., Messyasz, A. & Jumbo, P. I., 12 May 2015, In : Biochemistry. 54, 18, p. 2802-2805 4 p.

Research output: Contribution to journalArticle

3 Scopus citations

Coordination geometry of lead carboxylates - Spectroscopic and crystallographic evidence

Catalano, J., Murphy, A., Yao, Y., Yap, G. P. A., Zumbulyadis, N., Centeno, S. A. & Dybowski, C., 7 Feb 2015, In : Dalton Transactions. 44, 5, p. 2340-2347 8 p.

Research output: Contribution to journalArticle

26 Scopus citations

Crossed McMurry coupling reactions for porphycenic macrocycles: Non-statistical selectivity and rationalisation

Cowie, T. Y., Kennedy, L., Zurek, J. M., Paterson, M. J. & Bebbington, M. W. P., 1 Jun 2015, In : European Journal of Organic Chemistry. 2015, 17, p. 3818-3823 6 p.

Research output: Contribution to journalArticle

3 Scopus citations

Direct identification and analysis of heavy metals in solution (Hg, Cu, Pb, Zn, Ni) by use of in situ electrochemical X-ray fluorescence

O'Neil, G. D., Newton, M. E. & Macpherson, J. V., 5 May 2015, In : Analytical Chemistry. 87, 9, p. 4933-4940 8 p.

Research output: Contribution to journalArticle

20 Scopus citations

Effect of metal contamination on microbial enzymatic activity in soil

Hagmann, D. F., Goodey, N. M., Mathieu, C., Evans, J., Aronson, M. F. J., Gallagher, F. & Krumins, J. A., 1 Dec 2015, In : Soil Biology and Biochemistry. 91, p. 291-297 7 p.

Research output: Contribution to journalArticle

34 Scopus citations

Enzyme-Substrate Binding Kinetics Indicate That Photolyase Recognizes an Extrahelical Cyclobutane Thymidine Dimer

Schelvis, J. P. M., Zhu, X. & Gindt, Y. M., 22 Sep 2015, In : Biochemistry. 54, 40, p. 6176-6185 10 p.

Research output: Contribution to journalArticle

2 Scopus citations

Fast pyrolysis of 13c-labeled cellobioses: Gaining insights into the mechanisms of fast pyrolysis of carbohydrates

Degenstein, J. C., Murria, P., Easton, M., Sheng, H., Hurt, M., Dow, A. R., Gao, J., Nash, J. J., Agrawal, R., Delgass, W. N., Ribeiro, F. H. & Kenttämaa, H. I., 6 Feb 2015, In : Journal of Organic Chemistry. 80, 3, p. 1909-1914 6 p.

Research output: Contribution to journalArticle

19 Scopus citations

Gold(I)-catalysed synthesis of cyclic sulfamidates: Current scope, stereochemistry and competing ene-allene cycloisomerisation

Higginbotham, M. C. M., Kennedy, L., Lindsay, A. G., Troester, A. & Bebbington, M. W. P., 28 Jan 2015, In : Tetrahedron. 71, 4, p. 727-737 11 p.

Research output: Contribution to journalArticle

Open Access
4 Scopus citations

Mechanisms and energetics of free radical initiated disulfide bond cleavage in model peptides and insulin by mass spectrometry

Sohn, C. H., Gao, J., Thomas, D. A., Kim, T. Y., Goddard, W. A. & Beauchamp, J. L., 1 Aug 2015, In : Chemical Science. 6, 8, p. 4550-4560 11 p.

Research output: Contribution to journalArticle

15 Scopus citations

Methods of photoelectrode characterization with high spatial and temporal resolution

Esposito, D. V., Baxter, J. B., John, J., Lewis, N. S., Moffat, T. P., Ogitsu, T., O'Neil, G. D., Pham, T. A., Talin, A. A., Velazquez, J. M. & Wood, B. C., 1 Oct 2015, In : Energy and Environmental Science. 8, 10, p. 2863-2885 23 p.

Research output: Contribution to journalReview article

31 Scopus citations

Preface

Fischer, J. & Rotella, D. P., 30 Jan 2015, Successful Drug Discovery. wiley, p. XIII-XV

Research output: Chapter in Book/Report/Conference proceedingForeword/postscript

Serendipitous target-based drug discoveries

Fischer, J. & Rotella, D. P., 30 Jan 2015, Successful Drug Discovery. wiley, p. 3-18 16 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

1 Scopus citations

Successful drug discovery

Fischer, J. & Rotella, D. P., 30 Jan 2015, wiley. 235 p.

Research output: Book/ReportBook

1 Scopus citations

The use of graphene oxide as a fixed charge carrier in ion-selective electrodes

O'Neil, G. D., Fouskaki, M., Kounaves, S. P. & Chaniotakis, N. A., 1 Jun 2015, In : Electrochemistry Communications. 55, p. 51-54 4 p., 5414.

Research output: Contribution to journalArticle

6 Scopus citations

Views from academia and industry on skills needed for the modern research environment

Talgar, C. P. & Goodey, N. M., 1 Sep 2015, In : Biochemistry and Molecular Biology Education. 43, 5, p. 324-332 9 p.

Research output: Contribution to journalArticle

4 Scopus citations
2014

207Pb and 119Sn solid-State NMR and relativistic density functional theory studies of the historic pigment lead-tin yellow type I and its reactivity in oil paintings

Catalano, J., Murphy, A., Yao, Y., Alkan, F., Zumbulyadis, N., Centeno, S. A. & Dybowski, C., 12 Aug 2014, In : Journal of Physical Chemistry A. 118, 36, p. 7952-7958 7 p.

Research output: Contribution to journalArticle

18 Scopus citations

Analytical first-order molecular properties and forces within the adiabatic connection random phase approximation

Burow, A. M., Bates, J. E., Furche, F. & Eshuis, H., 14 Jan 2014, In : Journal of Chemical Theory and Computation. 10, 1, p. 180-194 15 p.

Research output: Contribution to journalArticle

42 Scopus citations

Electrochemical X-ray fluorescence spectroscopy for trace heavy metal analysis: Enhancing X-ray fluorescence detection capabilities by four orders of magnitude

Hutton, L. A., O'Neil, G. D., Read, T. L., Ayres, Z. J., Newton, M. E. & MacPherson, J. V., 6 May 2014, In : Analytical Chemistry. 86, 9, p. 4566-4572 7 p.

Research output: Contribution to journalArticle

38 Scopus citations

Electrochemistry of aqueous colloidal graphene oxide on Pt electrodes

O'Neil, G. D., Weber, A. W., Buiculescu, R., Chaniotakis, N. A. & Kounaves, S. P., 12 Aug 2014, In : Langmuir. 30, 31, p. 9599-9606 8 p.

Research output: Contribution to journalArticle

6 Scopus citations

Evidence of martian perchlorate, chlorate, and nitrate in Mars meteorite EETA79001: Implications for oxidants and organics

Kounaves, S. P., Carrier, B. L., O'Neil, G. D., Stroble, S. T. & Claire, M. W., 1 Feb 2014, In : Icarus. 229, p. 206-213 8 p.

Research output: Contribution to journalArticle

81 Scopus citations

FDE-vdW: A van der Waals inclusive subsystem density-functional theory

Kevorkyants, R., Eshuis, H. & Pavanello, M., 28 Jul 2014, In : Journal of Chemical Physics. 141, 4, 044127.

Research output: Contribution to journalArticle

17 Scopus citations

Hydrogen bonding constrains free radical reaction dynamics at serine and threonine residues in peptides

Thomas, D. A., Sohn, C. H., Gao, J. & Beauchamp, J. L., 18 Sep 2014, In : Journal of Physical Chemistry A. 118, 37, p. 8380-8392 13 p.

Research output: Contribution to journalArticle

21 Scopus citations

Identification of the perchlorate parent salts at the Phoenix Mars landing site and possible implications

Kounaves, S. P., Chaniotakis, N. A., Chevrier, V. F., Carrier, B. L., Folds, K. E., Hansen, V. M., McElhoney, K. M., O'Neil, G. D. & Weber, A. W., 1 Apr 2014, In : Icarus. 232, p. 226-231 6 p.

Research output: Contribution to journalArticle

69 Scopus citations

Nuclear magnetic resonance spectra and 207pb chemical-shift tensors of lead carboxylates relevant to soap formation in oil paintings

Catalano, J., Yao, Y., Murphy, A., Zumbulyadis, N., Centeno, S. A. & Dybowski, C., 1 Mar 2014, In : Applied Spectroscopy. 68, 3, p. 280-286 7 p.

Research output: Contribution to journalArticle

20 Scopus citations

On the factors that control the reactivity of meta-benzynes

Gao, J., Jankiewicz, B. J., Reece, J., Sheng, H., Cramer, C. J., Nash, J. J. & Kenttämaa, H. I., Jun 2014, In : Chemical Science. 5, 6, p. 2205-2215 11 p.

Research output: Contribution to journalArticle

17 Scopus citations

Plant-soil interactions in metal contaminated soils

Krumins, J. A., Goodey, N. M. & Gallagher, F., 24 Oct 2014, In : Soil Biology and Biochemistry. 80, p. 224-231 8 p.

Research output: Contribution to journalReview article

36 Scopus citations

Progress in the discovery and development of heat shock protein 90 (Hsp90) inhibitors

Bhat, R., Tummalapalli, S. R. & Rotella, D. P., 13 Nov 2014, In : Journal of Medicinal Chemistry. 57, 21, p. 8718-8728 11 p.

Research output: Contribution to journalReview article

83 Scopus citations

Recent Results In Phosphodiesterase Inhibitor Development and CNS Applications

Rotella, D. P., 28 Apr 2014, Cyclic-Nucleotide Phosphodiesterases in the Central Nervous System: From Biology to Drug Discovery. Wiley Blackwell, p. 115-144 30 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

Structure-activity studies of (-)-epigallocatechin gallate derivatives as HCV entry inhibitors

Bhat, R., Adam, A. T., Lee, J. J., Deloison, G., Rouillé, Y., Séron, K. & Rotella, D. P., 1 Sep 2014, In : Bioorganic and Medicinal Chemistry Letters. 24, 17, p. 4162-4165 4 p.

Research output: Contribution to journalArticle

10 Scopus citations

The importance of reducing end functionality in oligosaccharide, anhydrooligosaccharide and cellulose pyrolysis

Degenstein, J. C., Murria, P., Easton, M., Choudhari, H., Sheng, H., Gao, J., Riedeman, J., Nash, J., Delgass, W. N., Agrawal, R., Kenttamaa, H. I. & Ribeiro, F. H., 1 Jan 2014, Forest and Plant Bioproducts Division 2014 - Core Programming Area at the 2014 AIChE Annual Meeting. AIChE, 1 p. (Forest and Plant Bioproducts Division 2014 - Core Programming Area at the 2014 AIChE Annual Meeting).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Towards the discovery of drug-like epigallocatechin gallate analogs as Hsp90 inhibitors

Bhat, R., Adam, A. T., Lee, J. J., Gasiewicz, T. A., Henry, E. C. & Rotella, D. P., 15 May 2014, In : Bioorganic and Medicinal Chemistry Letters. 24, 10, p. 2263-2266 4 p.

Research output: Contribution to journalArticle

10 Scopus citations

Understanding soap formation in paint films by 207Pb, 119Sn and 13C solid-state NMR

Catalano, J., Yao, Y., Murphy, A., Zumbulyadis, N., Centeno, S. A. & Dybowski, C., 1 Jan 2014, Materials Science and Technology Conference and Exhibition 2014, MS and T 2014. Association for Iron and Steel Technology, AISTECH, p. 2161-2168 8 p. (Materials Science and Technology Conference and Exhibition 2014, MS and T 2014; vol. 3).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Scopus citations

Unusual structure-energy correlations in intramolecular Diels-Alder reaction transition states

Żurek, J. M., Rae, R. L., Paterson, M. J. & Bebbington, M. W. P., 1 Oct 2014, In : Molecules. 19, 10, p. 15535-15545 11 p.

Research output: Contribution to journalArticle

Open Access
3 Scopus citations
2013

Biomimetic reagents for the selective free radical and acid-base chemistry of glycans: Application to glycan structure determination by mass spectrometry

Gao, J., Thomas, D. A., Sohn, C. H. & Beauchamp, J. L., 24 Jul 2013, In : Journal of the American Chemical Society. 135, 29, p. 10684-10692 9 p.

Research output: Contribution to journalArticle

35 Scopus citations
2 Scopus citations

Halogenation effects in intramolecular furan Diels-Alder reactions: Broad scope synthetic and computational studies

Rae, R. L., Zurek, J. M., Paterson, M. J. & Bebbington, M. W. P., 7 Dec 2013, In : Organic and Biomolecular Chemistry. 11, 45, p. 7946-7952 7 p.

Research output: Contribution to journalArticle

Open Access
9 Scopus citations

Kinetic mechanism of indole-3-glycerol phosphate synthase

Schlee, S., Dietrich, S., Kurćon, T., Delaney, P., Goodey, N. M. & Sterner, R., 8 Jan 2013, In : Biochemistry. 52, 1, p. 132-142 11 p.

Research output: Contribution to journalArticle

8 Scopus citations

Mobile interaction and query optimization in a protein-ligand data analysis system

Lapeine, M., Herbert, K. G., Hill, E. & Goodey, N. M., 29 Jul 2013, SIGMOD 2013 - International Conference on Management of Data. 1 p. (Proceedings of the ACM SIGMOD International Conference on Management of Data).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Scopus citations

Structural evidence: A single charged residue affects substrate binding in cytochrome P450 BM-3

Catalano, J., Sadre-Bazzaz, K., Amodeo, G. A., Tong, L. & McDermott, A., 1 Oct 2013, In : Biochemistry. 52, 39, p. 6807-6815 9 p.

Research output: Contribution to journalArticle

9 Scopus citations

Temporally overlapped but uncoupled motions in dihydrofolate reductase catalysis

Liu, C. T., Wang, L., Goodey, N. M., Hanoian, P. & Benkovic, S. J., 13 Aug 2013, In : Biochemistry. 52, 32, p. 5332-5334 3 p.

Research output: Contribution to journalArticle

9 Scopus citations

The discovery and development of boceprevir

Rotella, D. P., 1 Nov 2013, In : Expert Opinion on Drug Discovery. 8, 11, p. 1439-1447 9 p.

Research output: Contribution to journalReview article

12 Scopus citations

Theoretical models for electrochemical impedance spectroscopy and local ζ-potential of unfolded proteins in nanopores

Vitarelli, M. J. & Talaga, D. S., 14 Sep 2013, In : Journal of Chemical Physics. 139, 10, 105101.

Research output: Contribution to journalArticle

1 Scopus citations

The spectral properties of (-)-epigallocatechin 3-O-gallate (EGCG) fluorescence in different solvents: Dependence on solvent polarity

Snitsarev, V., Young, M. N., Miller, R. M. S. & Rotella, D. P., 22 Nov 2013, In : PLoS ONE. 8, 11, e79834.

Research output: Contribution to journalArticle

15 Scopus citations
2012

Adsorption behavior of EDTA-graphene oxide for Pb (II) removal

Madadrang, C. J., Kim, H. Y., Gao, G., Wang, N., Zhu, J., Feng, H., Gorring, M., Kasner, M. & Hou, S., 28 Mar 2012, In : ACS Applied Materials and Interfaces. 4, 3, p. 1186-1193 8 p.

Research output: Contribution to journalArticle

500 Scopus citations

Analogue-Based Drug Discovery III

Fischer, J., Ganellin, C. R. & Rotella, D. P., 18 Dec 2012, Wiley-VCH.

Research output: Book/ReportBook

8 Scopus citations

Basis set convergence of molecular correlation energy differences within the random phase approximation

Eshuis, H. & Furche, F., 28 Feb 2012, In : Journal of Chemical Physics. 136, 8, 084105.

Research output: Contribution to journalArticle

69 Scopus citations

DPD simulation of protein conformations: From α-helices to β-structures

Vishnyakov, A., Talaga, D. S. & Neimark, A. V., 1 Nov 2012, In : Journal of Physical Chemistry Letters. 3, 21, p. 3081-3087 7 p.

Research output: Contribution to journalArticle

46 Scopus citations