D
David R. Nutt
Researcher at University of Reading
Publications - 27
Citations - 1228
David R. Nutt is an academic researcher from University of Reading. The author has contributed to research in topics: Molecular dynamics & Michael reaction. The author has an hindex of 18, co-authored 26 publications receiving 1145 citations. Previous affiliations of David R. Nutt include Heidelberg University & Oak Ridge National Laboratory.
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Journal ArticleDOI
Dual function of the hydration layer around an antifreeze protein revealed by atomistic molecular dynamics simulations.
David R. Nutt,Jeremy C. Smith +1 more
TL;DR: Comparison of structural and dynamic properties of the water around the three faces of the triangular prism-shaped protein in aqueous solution reveals that at low temperature the water structure is ordered and the dynamics slowed down around the ice-binding face of the protein, with a disordering effect observed around the other two faces.
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Enantioselective Intramolecular Michael Addition of Nitronates onto Conjugated Esters: Access to Cyclic γ-Amino Acids with up to Three Stereocenters
TL;DR: It is postulated that an interaction that is key to the success of the process is the simultaneous coordination of the thiourea functionality to both the conjugated ester and the nitronate.
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Theoretical investigation of infrared spectra and pocket dynamics of photodissociated carbonmonoxy myoglobin
David R. Nutt,Markus Meuwly +1 more
TL;DR: Molecular dynamics simulations of the photodissociated state of carbonmonoxy myoglobin (MbCO) using a fluctuating charge model using a new three-point charge model are presented and shows rapid escape of CO from the distal heme pocket, in good agreement with recent experimental data.
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CO migration in native and mutant myoglobin: atomistic simulations for the understanding of protein function.
David R. Nutt,Markus Meuwly +1 more
TL;DR: Using both classical and mixed quantum-classical molecular dynamics calculations, the rapid motion of CO away from the distal heme pocket to other regions of the protein is observed, in agreement with recent experimental results.
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Infrared absorption spectra, radiative efficiencies, and global warming potentials of perfluorocarbons: Comparison between experiment and theory
Iván Bravo,Alfonso Aranda,Michael D. Hurley,George Marston,David R. Nutt,Keith P. Shine,K.M. Smith,Timothy J. Wallington +7 more
TL;DR: Theoretically determined absorption cross sections were within 10% of experimentally determined values as discussed by the authors, and the radiative efficiencies were determined using the method of Pinnock et al. (1995) and combined with atmospheric lifetimes from the literature to determine global warming potentials (GWPs).