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Professor Paul Hodgkinson's Outputs (3)

A molecular dynamics study of the effects of fast molecular motions on solid-state NMR parameters (2013)
Journal Article
Dračínský, M., & Hodgkinson, P. (2013). A molecular dynamics study of the effects of fast molecular motions on solid-state NMR parameters. CrystEngComm, 15(43), 8705-8712. https://doi.org/10.1039/c3ce40612a

The influence of fast molecular motions on NMR parameters in molecular organic solids is explored on a set of amino acids and nucleic acid bases. A combination of DFT molecular dynamics and calculations of shielding and electric field gradient (EFG)... Read More about A molecular dynamics study of the effects of fast molecular motions on solid-state NMR parameters.

Well-Tempered Metadynamics as a Tool for Characterizing Multi-Component, Crystalline Molecular Machines (2013)
Journal Article
Ilott, A. J., Palucha, S., Hodgkinson, P., & Wilson, M. R. (2013). Well-Tempered Metadynamics as a Tool for Characterizing Multi-Component, Crystalline Molecular Machines. Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry), 117(40), 12286-12295. https://doi.org/10.1021/jp4045995

The well-tempered, smoothly converging form of the metadynamics algorithm has been implemented in classical molecular dynamics simulations and used to obtain an estimate of the free energy surface explored by the molecular rotations in the plastic cr... Read More about Well-Tempered Metadynamics as a Tool for Characterizing Multi-Component, Crystalline Molecular Machines.

NMR characterisation of dynamics in solvates and desolvates of formoterol fumarate (2013)
Journal Article
Apperley, D., Markwell, A., Frantsuzov, I., Ilott, A., Harris, R., & Hodgkinson, P. (2013). NMR characterisation of dynamics in solvates and desolvates of formoterol fumarate. Physical Chemistry Chemical Physics, 15(17), 6422-6430. https://doi.org/10.1039/c3cp50180a

Solid-state NMR is used to characterise dynamics in the ethanol solvate of the pharmaceutical material formoterol fumarate and its associated desolvate. Jump rates and activation barriers for dynamic processes such as phenyl ring rotation and methyl... Read More about NMR characterisation of dynamics in solvates and desolvates of formoterol fumarate.