Dr David Nutt
-
+44 (0) 118 378 6346
-
Associate Professor
- Associate Professor in Physical Chemistry
- Department Director of Teaching and Learning
- University Teaching Fellow.
Office
G30Building location
ChemistryAreas of interest
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.
Research centres and groups
Dr Nutt is part of the Soft Matter research group.Learn more about our research groups
Publications
- Stewart, D. , Almabrok, S. , Lockhart, J. , Mohamed, O. , Nutt, D. , Pfrang, C. , 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://dx.doi.org/10.1016/j.atmosenv.2013.01.036
- Bravo, I. , Diaz-de-Mera, Y. , Aranda, A. , Moreno, E. , Nutt, D. , 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://dx.doi.org/10.1039/C1CP21874C
- Bravo, I. , Marston, G. , Nutt, D. , 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: https://dx.doi.org/10.1016/j.jqsrt.2011.05.001
- Sarsam, S. , Nutt, D. , Strohfeldt, K. , Watson, K. (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://dx.doi.org/10.1039/c0mt00041h
- Glass, D. , Krishnan, M. , Nutt, D. , Smith, J. (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://dx.doi.org/10.1021/ct9006508
- Bravo, I. , Aranda, A. , Hurley, M. , Marston, G. , Nutt, D. , Shine, K. , Smith, K. , Wallington, T. (2010) Infrared absorption spectra, radiative efficiencies, and global warming potentials of perfluorocarbons: Comparison between experiment and theory. Journal of Geophysical Research , 115 ISSN: 0148-0227 | doi: https://dx.doi.org/10.1029/2010JD014771
- Hamley, I. , Nutt, D. , Brown, G. , Miravet, J. , Escuder, B. , 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://dx.doi.org/10.1021/jp906107p
- Castelletto, V. , Nutt, D. , Hamley, I. , Bucak, S. , Cenker, Ç. , 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://dx.doi.org/10.1039/c0cc00212g
- Nodes, W. , Nutt, D. , Chippindale, A. , Cobb, 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://dx.doi.org/10.1021/ja9070915
- Nutt, D. and Weller, H. (2009) Algorithm for generating defective graphene sheets. Journal of Chemical Theory and Computation , 5 (7). pp. 1877-1882. ISSN: 1549-9618 | doi: https://dx.doi.org/10.1021/ct900113f
- Nutt, . and Smith, . (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://dx.doi.org/10.1021/ja8034027
- Nutt, D. and Smith, J. (2007) Choosing an appropriate water model for use in biomolecular simulations. In: Kuhs, W. , (eds.) Physics and chemistry of ice. Royal Society of Chemistry pp. 451-458. ISBN: 9780854043507 | doi: https://dx.doi.org/10.1039/9781847557773-00099
- Nutt, D. 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://dx.doi.org/10.1002/cphc.200600563
- Nutt, D. and Smith, J. (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://dx.doi.org/10.1021/ct700053u
- Nutt, D. 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://dx.doi.org/10.1529/biophysj.105.071522
- Danielsson, J. , Banushkina, P. , Nutt, D. , 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://dx.doi.org/10.1080/01442350600798253 (Special issue 'A special issue in memory of Roger E. Miller 1952–2005 ')
- Nutt, D. , Banushkina, P. , 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. , Karplus, M. , 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://dx.doi.org/10.1021/jp0523975
- Nutt, D. 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://dx.doi.org/10.1073/pnas.0306712101
- Nutt, D. and Stone, A. (2004) Ice nucleation on a model hexagonal surface. Langmuir , 20 (20). pp. 8715-8720. ISSN: 0743-7463 | doi: https://dx.doi.org/10.1021/la048958l
- Nutt, D. 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://dx.doi.org/10.1002/cphc.200400220
- Nutt, D. and Stone, A. (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://dx.doi.org/10.1063/1.1601594
- Nutt, D. 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://dx.doi.org/10.1016/S0006-3495(03)74779-1