All Outputs (5)

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.