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Professor Paul Hodgkinson's Outputs (80)

Rationalising heteronuclear decoupling in refocussing applications of solid-state NMR (2017)
Journal Article
Frantsuzov, I., Vasa, S. K., Ernst, M. E., Brown, S. P., Zorin, V., Kentgens, A. P., & Hodgkinson, P. (2017). Rationalising heteronuclear decoupling in refocussing applications of solid-state NMR. ChemPhysChem, 18(4), 394-405. https://doi.org/10.1002/cphc.201601003

Factors affecting the performance of 1H heteronuclear decoupling sequences for magic-angle spinning (MAS) NMR spectroscopy of organic solids are explored, as observed by time constants for the decay of nuclear magnetisation under a spin-echo (math fo... Read More about Rationalising heteronuclear decoupling in refocussing applications of solid-state NMR.

Testing the limits of NMR crystallography: the case of caffeine-citric acid hydrate (2016)
Journal Article
Kerr, H. E., Mason, H. E., Sparkes, H. A., & Hodgkinson, P. (2016). Testing the limits of NMR crystallography: the case of caffeine-citric acid hydrate. CrystEngComm, 18(35), 6700-6707. https://doi.org/10.1039/c6ce01453d

The crystal structure of a new 1 : 2 caffeine–citric acid hydrate cocrystal is presented. The caffeine molecules are disordered over two positions, with the nature of the disorder confirmed to be static by 13C solid-state NMR. NMR linewidths in stati... Read More about Testing the limits of NMR crystallography: the case of caffeine-citric acid hydrate.

Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython (2016)
Journal Article
Sturniolo, S., Green, T., Hanson, R., Zilka, M., Refson, K., Hodgkinson, P., …Yates, J. (2016). Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython. Solid State Nuclear Magnetic Resonance, 78, 64-70. https://doi.org/10.1016/j.ssnmr.2016.05.004

We introduce two open source tools to aid the processing and visualisation of ab-initio computed solid-state NMR parameters. The Magres file format for computed NMR parameters (as implemented in CASTEP v8.0 and QuantumEspresso v5.0.0) is implemented.... Read More about Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython.

Stray-field NMR diffusion q-space diffraction imaging of monodisperse coarsening foams (2016)
Journal Article
Smith, K., Burbidge, A., Apperley, D. C., Hodgkinson, P., Markwell, F. A., Topgaard, D., & Hughes, E. (2016). Stray-field NMR diffusion q-space diffraction imaging of monodisperse coarsening foams. Journal of Colloid and Interface Science, 476, 20-28. https://doi.org/10.1016/j.jcis.2016.04.053

The technique of stray field diffusion NMR is adapted to study the diffusion properties of water in monodisperse wet foams. We show for the first time, that the technique is capable of observing q-space diffusion diffraction peaks in monodisperse aqu... Read More about Stray-field NMR diffusion q-space diffraction imaging of monodisperse coarsening foams.

Furosemide’s One Little Hydrogen Atom: NMR Crystallography Structure Verification of Powdered Molecular Organics (2016)
Journal Article
Widdifield, C. M., Robson, H., & Hodgkinson, P. (2016). Furosemide’s One Little Hydrogen Atom: NMR Crystallography Structure Verification of Powdered Molecular Organics. Chemical Communications, 52(40), 6685-6688. https://doi.org/10.1039/c6cc02171a

The potential of NMR crystallography to verify molecular crystal structures deposited in structural databases is evaluated, with two structures of the pharmaceutical furosemide serving as examples. While the structures differ in the placement of one... Read More about Furosemide’s One Little Hydrogen Atom: NMR Crystallography Structure Verification of Powdered Molecular Organics.

Temperature Dependence of NMR Parameters Calculated from Path Integral Molecular Dynamics Simulations (2016)
Journal Article
Dračínský, M., Bour, P., & Hodgkinson, P. (2016). Temperature Dependence of NMR Parameters Calculated from Path Integral Molecular Dynamics Simulations. Journal of Chemical Theory and Computation, 12(3), 968-973. https://doi.org/10.1021/acs.jctc.5b01131

The influence of temperature on NMR chemical shifts and quadrupolar couplings in model molecular organic solids is explored using path integral molecular dynamics (PIMD) and density functional theory (DFT) calculations of shielding and electric field... Read More about Temperature Dependence of NMR Parameters Calculated from Path Integral Molecular Dynamics Simulations.

Characterising the role of water in sildenafil citrate by NMR crystallography (2016)
Journal Article
Abraham, A., Apperley, D., Byard, S., Ilott, A., Robbins, A., Zorin, V., …Hodgkinson, P. (2016). Characterising the role of water in sildenafil citrate by NMR crystallography. CrystEngComm, 18(6), 1054-1063. https://doi.org/10.1039/c5ce02234g

A combination of solid-state NMR techniques, including 13C/1H correlation, 2H magic-angle spinning NMR and first principles calculation are employed to characterise the role of water in different hydration states of sildenafil citrate. The 13C spectr... Read More about Characterising the role of water in sildenafil citrate by NMR crystallography.

Characterization of Two Distinct Amorphous Forms of Valsartan by Solid-State NMR (2016)
Journal Article
Skotnicki, M., Apperley, D., Aguilar, J., Milanowski, B., Pyda, M., & Hodgkinson, P. (2016). Characterization of Two Distinct Amorphous Forms of Valsartan by Solid-State NMR. Molecular Pharmaceutics, 13(1), 211-222. https://doi.org/10.1021/acs.molpharmaceut.5b00646

Valsartan (VAL) is an antihypertensive drug marketed in an amorphous form. Amorphous materials can have different physicochemical properties depending on preparation method, thermal history, etc., but the nature of such materials is difficult to stud... Read More about Characterization of Two Distinct Amorphous Forms of Valsartan by Solid-State NMR.

Resonance-assisted stabilisation of hydrogen bonds probed by NMR spectroscopy and path integral molecular dynamics (2015)
Journal Article
Dračínský, M., Čechová, L., Hodgkinson, P., Procházková, E., & Janeba, Z. (2015). Resonance-assisted stabilisation of hydrogen bonds probed by NMR spectroscopy and path integral molecular dynamics. Chemical Communications, 51(73), 13986-13989. https://doi.org/10.1039/c5cc05199a

Path integral molecular dynamics and experimental NMR data are used to investigate resonance-assisted hydrogen bonds (RAHBs). When nuclear delocalisation is included in chemical shift calculations, the agreement with experiment is excellent, while st... Read More about Resonance-assisted stabilisation of hydrogen bonds probed by NMR spectroscopy and path integral molecular dynamics.

A furosemide – isonicotinamide cocrystal: An investigation of properties and extensive structural disorder (2015)
Journal Article
Kerr, H. E., Softley, L. K., Kuthuru, S., Nangia, A., Hodgkinson, P., & Evans, I. R. (2015). A furosemide – isonicotinamide cocrystal: An investigation of properties and extensive structural disorder. CrystEngComm, 17(35), 6707-6715. https://doi.org/10.1039/c5ce01183c

Furosemide is a loop diuretic drug marketed in solid form which suffers from low solubility and low permeability. The pharmaceutically relevant properties of a recently described furosemide-isonicotinamide 2:1 cocrystal (2FS-INA) were investigated an... Read More about A furosemide – isonicotinamide cocrystal: An investigation of properties and extensive structural disorder.

Simulating spin dynamics in organic solids under heteronuclear decoupling (2015)
Journal Article
Frantsuzov, I., Ernst, M., Brown, S. P., & Hodgkinson, P. (2015). Simulating spin dynamics in organic solids under heteronuclear decoupling. Solid State Nuclear Magnetic Resonance, 70, 28-37. https://doi.org/10.1016/j.ssnmr.2015.05.003

Although considerable progress has been made in simulating the dynamics of multiple coupled nuclear spins, predicting the evolution of nuclear magnetisation in the presence of radio-frequency decoupling remains challenging. We use exact numerical sim... Read More about Simulating spin dynamics in organic solids under heteronuclear decoupling.

Solid-state NMR and computational investigation of solvent molecule arrangement and dynamics in isostructural solvates of droperidol (2015)
Journal Article
Bērziņš, A., & Hodgkinson, P. (2015). Solid-state NMR and computational investigation of solvent molecule arrangement and dynamics in isostructural solvates of droperidol. Solid State Nuclear Magnetic Resonance, 65, 12-20. https://doi.org/10.1016/j.ssnmr.2014.09.001

13C, 15N and 2H solid-state NMR spectroscopy have been used to rationalize arrangement and dynamics of solvent molecules in a set of isostructural solvates of droperidol. The solvent molecules are determined to be dynamically disordered in the methan... Read More about Solid-state NMR and computational investigation of solvent molecule arrangement and dynamics in isostructural solvates of droperidol.

Solid-state NMR studies of nucleic acid components (2015)
Journal Article
Dračínský, M., & Hodgkinson, P. (2015). Solid-state NMR studies of nucleic acid components. RSC Advances, 5(16), 12300-12310. https://doi.org/10.1039/c4ra14404j

Recent applications of solid-state NMR to the characterisation of nucleic acid systems are reviewed. Developments in NMR methodology and DFT-based first-principles calculations have led to the emergence of “NMR crystallography”, where solid-state NMR... Read More about Solid-state NMR studies of nucleic acid components.

Bisoprolol and Bisoprolol-Valsartan Compatibility Studied by Differential Scanning Calorimetry, Nuclear Magnetic Resonance and X-Ray Powder Diffractometry (2014)
Journal Article
Skotnicki, M., Aguilar, J. A., Pyda, M., & Hodgkinson, P. (2015). Bisoprolol and Bisoprolol-Valsartan Compatibility Studied by Differential Scanning Calorimetry, Nuclear Magnetic Resonance and X-Ray Powder Diffractometry. Pharmaceutical Research, 32(2), 414-429. https://doi.org/10.1007/s11095-014-1471-7

Purpose The objective of this study was to evaluate the thermal behavior of crystalline and amorphous bisoprolol fumarate and its compatibility with amorphous valsartan. This pharmacologically relevant drug combination is a potential candidate for fi... Read More about Bisoprolol and Bisoprolol-Valsartan Compatibility Studied by Differential Scanning Calorimetry, Nuclear Magnetic Resonance and X-Ray Powder Diffractometry.

Dynamics of water molecules and sodium ions in solid hydrates of nucleotides (2014)
Journal Article
Dračínský, M., Šála, M., & Hodgkinson, P. (2014). Dynamics of water molecules and sodium ions in solid hydrates of nucleotides. CrystEngComm, 16(29), 6756-6764. https://doi.org/10.1039/c4ce00727a

Nuclear magnetic resonance experiments, together with molecular dynamics simulations and NMR calculations, are used to investigate mobility of water molecules and sodium ions in solid hydrates of two nucleotides. The structure of guanosine monophosph... Read More about Dynamics of water molecules and sodium ions in solid hydrates of nucleotides.

Effects of Quantum Nuclear Delocalisation on NMR Parameters from Path Integral Molecular Dynamics (2014)
Journal Article
Dračínský, M., & Hodgkinson, P. (2014). Effects of Quantum Nuclear Delocalisation on NMR Parameters from Path Integral Molecular Dynamics. Chemistry - A European Journal, 20(8), 2201-2207. https://doi.org/10.1002/chem.201303496

The influence of nuclear delocalisation on NMR chemical shifts in molecular organic solids is explored using path integral molecular dynamics (PIMD) and density functional theory calculations of shielding tensors. Nuclear quantum effects are shown to... Read More about Effects of Quantum Nuclear Delocalisation on NMR Parameters from Path Integral Molecular Dynamics.

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.