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Items where Author is "Nutt, Dr David"

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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:

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:

Bravo, I., Marston, G., Nutt, D. and Shine, K. ORCID: (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:

Sarsam, S. W., Nutt, D. R., Strohfeldt, K. and Watson, K. A. ORCID: (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:

Bravo, I., Aranda, A., Hurley, M. D., Marston, G., Nutt, D. R., Shine, K. P. ORCID:, 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:

Castelletto, V., Nutt, D. R., Hamley, I. W. ORCID:, 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:

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:

Hamley, I. W. ORCID:, Nutt, D. R., Brown, G. D., Miravet, J. F., Escuder, B. and Rodríguez-Llansola, F. (2010) Influence of the solvent on the self-assembly of a modified amyloid beta peptide fragment. II. NMR and computer simulation investigation. Journal of Physical Chemistry B, 114 (2). pp. 940-951. ISSN 1520-6106 doi:

Nodes, W., Nutt, D. R., Chippindale, A. M. and Cobb, A. J. A. (2009) Enantioselective Intramolecular Michael Addition of Nitronates onto Conjugated Esters: Access to Cyclic γ-Amino Acids with up to Three Stereocenters. Journal of the American Chemical Society, 131 (44). pp. 16016-16017. ISSN 0002-7863 doi:

Nutt, D. R. and Weller, H. ORCID: (2009) Algorithm for generating defective graphene sheets. Journal of Chemical Theory and Computation, 5 (7). pp. 1877-1882. ISSN 1549-9618 doi:

Nutt, D.R. and Smith, J.C. (2008) Function of the hydration layer around an antifreeze protein revealed by atomistic molecular dynamics simulations. Journal of the American Chemical Society, 130 (39). pp. 13066-13073. ISSN 0002-7863 doi:

Nutt, D. R. and Smith, J. C. (2007) Molecular dynamics simulations of proteins: can the explicit water model be varied? Journal of Chemical Theory and Computation, 3 (4). pp. 1550-1560. ISSN 1549-9618 doi:

Nutt, D. R. and Meuwly, M. (2007) Ferric and ferrous iron in nitroso-myoglobin: computer simulations of stable and metastable states and their infrared spectra. ChemPhysChem, 8 (4). pp. 527-536. ISSN 1439-4235 doi:

Danielsson, J., Banushkina, P., Nutt, D. R. and Meuwly, M. (2006) Computer simulations of structures, energetics and dynamics of myoglobin center dot center dot center dot ligand complexes. International Reviews in Physical Chemistry, 25 (3). pp. 407-425. ISSN 1366-591X doi: (Special issue 'A special issue in memory of Roger E. Miller 1952–2005 ')

Nutt, D. R. and Meuwly, M. (2006) Studying reactive processes with classical dynamics: rebinding dynamics in MbNO. Biophysical Journal, 90 (4). pp. 1191-1201. ISSN 0006-3495 doi:

Nutt, D. R., Karplus, M. and Meuwly, M. (2005) Potential energy surface and moleculardynamics of MbNO: existence of an unsuspected FeON minimum. Journal of Physical Chemistry B, 109 (44). pp. 21118-21125. ISSN 1520-5207 doi:

Nutt, D. R., Banushkina, P. and Meuwly, M. (2005) Computational chemistry for elucidating protein function: energetics and dynamics of myoglobin-ligand systems. CHIMIA International Journal for Chemistry, 59 (7-8). pp. 517-521. ISSN 0009-4293

Nutt, D. R. and Meuwly, M. (2004) Ligand dynamics in myoglobin: calculation of infrared spectra for photodissociated NO. ChemPhysChem, 5 (11). pp. 1710-1718. ISSN 1439-7641 doi:

Nutt, D. R. and Stone, A. J. (2004) Ice nucleation on a model hexagonal surface. Langmuir, 20 (20). pp. 8715-8720. ISSN 0743-7463 doi:

Nutt, D. R. and Meuwly, M. (2004) CO migration in native and mutant myoglobin: atomistic simulations for the understanding of protein function. Proceedings of the National Academy of Sciences, 101 (16). pp. 5998-6002. ISSN 0027-8424 doi:

Nutt, D. R. and Meuwly, M. (2003) Theoretical investigation of infrared spectra and pocket dynamics of photodissociated carbonmonoxy myoglobin. Biophysical Journal, 85 (6). pp. 3612-3623. ISSN 0006-3495 doi:

Nutt, D. R. and Stone, A. J. (2003) Theoretical studies of the interface between water and Langmuir films of aliphatic alcohols. The Journal of Chemical Physics, 119 (11). pp. 5670-5680. ISSN 0021-9606 doi:

Book or Report Section

Nutt, D. R. and Smith, J. C. (2007) Choosing an appropriate water model for use in biomolecular simulations. In: Kuhs, W. (ed.) Physics and chemistry of ice. Royal Society of Chemistry, pp. 451-458. ISBN 9780854043507 doi:

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