Nutt, David - University of Reading - Department of Chemistry

研究领域

Dr Nutt's research interests concern the development and application of computational methods (Molecular Dynamics, Quantum Mechanics) to the study of biomolecules. He is particularly interested in proteins and peptides involved in interactions with inorganic surfaces such as calcium carbonate and calcium oxalate in order to understand biomineralisation processes. He is also interested in the modelling of water and ice and the solvation of biomolecules.

近期论文

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Stewart, D. J., Almabrok, S. H., Lockhart, J. P., Mohamed, O. M., Nutt, D., Pfrang, C. and Marston, G. (2013) The kinetics of the gas-phase reactions of selected monoterpenes and cyclo-alkenes with ozone and the NO3 radical. Atmospheric Environment, 70. pp. 227-235. ISSN 1352-2310 doi: 10.1016/j.atmosenv.2013.01.036 Bravo, I., Diaz-de-Mera, Y., Aranda, A., Moreno, E., Nutt, D. and Marston, G. (2011) Radiative efficiencies for fluorinated esters: indirect global warming potentials of hydrofluoroethers. Physical Chemistry Chemical Physics, 13 (38). pp. 17185-17193. ISSN 1463-9076 doi: 10.1039/C1CP21874C Bravo, I., Marston, G., Nutt, D. and Shine, K. (2011) Radiative efficiencies and global warming potentials using theoretically determined absorption cross-sections for several hydrofluoroethers (HFEs) and hydrofluoropolyethers (HFPEs). Journal of Quantitative Spectroscopy & Radiative Transfer, 112 (12). pp. 1967-1977. ISSN 0022-4073 doi: 10.1016/j.jqsrt.2011.05.001 Sarsam, S. W., Nutt, D. R., Strohfeldt, K. and Watson, K. A. (2011) Titanocene anticancer complexes and their binding mode of action to human serum albumin: a computational study. Metallomics, 3 (2). pp. 152-161. ISSN 1756-5901 doi: 10.1039/c0mt00041h Bravo, I., Aranda, A., Hurley, M. D., Marston, G., Nutt, D. R., Shine, K. P., Smith, K. and Wallington, T. J. (2010) Infrared absorption spectra, radiative efficiencies, and global warming potentials of perfluorocarbons: Comparison between experiment and theory. Journal of Geophysical Research, 115. D24317. ISSN 0148-0227 doi: 10.1029/2010JD014771 Castelletto, V., Nutt, D. R., Hamley, I. W., Bucak, S., Cenker, Ç. and Olsson, U. (2010) Structure of single-wall peptide nanotubes: in situ flow aligning X-ray diffraction. Chemical Communications, 46 (34). pp. 6270-6272. ISSN 1359-7345 doi: 10.1039/c0cc00212g Glass, D. C., Krishnan, M., Nutt, D. R. and Smith, J. C. (2010) Temperature dependence of protein dynamics simulated with three different water models. Journal of Chemical Theory and Computation, 6 (4). pp. 1390-1400. ISSN 1549-9618 doi: 10.1021/ct9006508