Article

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: https://doi.org/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: https://doi.org/10.1039/C1CP21874C

Bravo, I., Marston, G., Nutt, D. and Shine, K. ORCID: https://orcid.org/0000-0003-2672-9978 (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: https://doi.org/10.1016/j.jqsrt.2011.05.001

Sarsam, S. W., Nutt, D. R., Strohfeldt, K. and Watson, K. A. ORCID: https://orcid.org/0000-0002-9987-8539 (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: https://doi.org/10.1039/c0mt00041h

Bravo, I., Aranda, A., Hurley, M. D., Marston, G., Nutt, D. R., Shine, K. P. ORCID: https://orcid.org/0000-0003-2672-9978, 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: https://doi.org/10.1029/2010JD014771

Castelletto, V., Nutt, D. R., Hamley, I. W. ORCID: https://orcid.org/0000-0002-4549-0926, 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: https://doi.org/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: https://doi.org/10.1021/ct9006508

Hamley, I. W. ORCID: https://orcid.org/0000-0002-4549-0926, 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: https://doi.org/10.1021/jp906107p

Nodes, W., Nutt, D. R., Chippindale, A. M. ORCID: https://orcid.org/0000-0002-5918-8701 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: https://doi.org/10.1021/ja9070915

Nutt, D. R. and Weller, H. ORCID: https://orcid.org/0000-0003-4553-7082 (2009) Algorithm for generating defective graphene sheets. Journal of Chemical Theory and Computation, 5 (7). pp. 1877-1882. ISSN 1549-9618 doi: https://doi.org/10.1021/ct900113f

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: https://doi.org/10.1021/ja8034027

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: https://doi.org/10.1021/ct700053u

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: https://doi.org/10.1002/cphc.200600563

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: https://doi.org/10.1080/01442350600798253 (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: https://doi.org/10.1529/biophysj.105.071522

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: https://doi.org/10.1021/jp0523975

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: https://doi.org/10.1002/cphc.200400220

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: https://doi.org/10.1021/la048958l

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: https://doi.org/10.1073/pnas.0306712101

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: https://doi.org/10.1016/S0006-3495(03)74779-1

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: https://doi.org/10.1063/1.1601594

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: https://doi.org/10.1039/9781847557773-00099