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Unravelling Guest Dynamics in Crystalline Molecular Organics Using 2 H Solid-State NMR and Molecular Dynamics Simulation (2024)
Journal Article
Erastova, V., Evans, I. R., Glossop, W. N., Guryel, S., Hodgkinson, P., Kerr, H. E., Oganesyan, V. S., Softley, L. K., Wickins, H. M., & Wilson, M. R. (2024). Unravelling Guest Dynamics in Crystalline Molecular Organics Using 2 H Solid-State NMR and Molecular Dynamics Simulation. Journal of the American Chemical Society, 146(27), 18360-18369. https://doi.org/10.1021/jacs.4c03246

2H solid-state NMR and atomistic molecular dynamics (MD) simulations are used to understand the disorder of guest solvent molecules in two cocrystal solvates of the pharmaceutical furosemide. Traditional approaches to interpreting the NMR data fail t... Read More about Unravelling Guest Dynamics in Crystalline Molecular Organics Using 2 H Solid-State NMR and Molecular Dynamics Simulation.

Easy creation of polymeric systems for molecular dynamics with Assemble! (2016)
Journal Article
Degiacomi, M., Erastova, V., & Wilson, M. (2016). Easy creation of polymeric systems for molecular dynamics with Assemble!. Computer Physics Communications, 202, 304-309. https://doi.org/10.1016/j.cpc.2015.12.026

We present Assemble!, a program greatly simplifying the preparation of molecular dynamics simulations of polymeric systems. The program is controlled either via command line or an intuitive Graphical User Interface, and runs on all major operating sy... Read More about Easy creation of polymeric systems for molecular dynamics with Assemble!.

The role of protein-ligand contacts in allosteric regulation of the Escherichia coli Catabolite Activator Protein (2015)
Journal Article
Townsend, P., Rodgers, T., Glover, L., Korhonen, H., Richards, S., Colwell, L., …Cann, M. (2015). The role of protein-ligand contacts in allosteric regulation of the Escherichia coli Catabolite Activator Protein. Journal of Biological Chemistry, 290(36), 22225-22235. https://doi.org/10.1074/jbc.m115.669267

Allostery is a fundamental process by which ligand binding to a protein alters its activity at a distant site. Both experimental and theoretical evidence demonstrate that allostery can be communicated through altered slow relaxation protein dynamics... Read More about The role of protein-ligand contacts in allosteric regulation of the Escherichia coli Catabolite Activator Protein.

Global low-frequency motions in protein allostery: CAP as a model system (2015)
Journal Article
Townsend, P., Rogers, T., Pohl, E., Wilson, M., McLeish, T., & Cann, M. (2015). Global low-frequency motions in protein allostery: CAP as a model system. Biophysical Reviews, 7(2), 175-182. https://doi.org/10.1007/s12551-015-0163-9

Allostery is a fundamental process by which ligand binding to a protein alters its activity at a distant site. There is considerable evidence that allosteric cooperativity can be communicated by the modulation of protein dynamics without conformation... Read More about Global low-frequency motions in protein allostery: CAP as a model system.

Allostery without conformation change: modelling protein dynamics at multiple scales (2013)
Journal Article
McLeish, T. C., Rodgers, T., & Wilson, M. R. (2013). Allostery without conformation change: modelling protein dynamics at multiple scales. Physical Biology, 10(5), https://doi.org/10.1088/1478-3975/10/5/056004

The original ideas of Cooper and Dryden, that allosteric signalling can be induced between distant binding sites on proteins without any change in mean structural conformation, has proved to be a remarkably prescient insight into the rich structure o... Read More about Allostery without conformation change: modelling protein dynamics at multiple scales.

DDPT: a comprehensive toolbox for the analysis of protein motion (2013)
Journal Article
Rodgers Thomas, L., Burnell, D., Townsend, P. D., Pohl, E., Cann, M. J., Wilson, M. R., & McLeish, T. C. (2013). DDPT: a comprehensive toolbox for the analysis of protein motion. BMC Bioinformatics, 14(1), Article 183. https://doi.org/10.1186/1471-2105-14-183

Background: Normal Mode Analysis is one of the most successful techniques for studying motions in proteins and macromolecules. It can provide information on the mechanism of protein functions, used to aid crystallography and NMR data reconstruction,... Read More about DDPT: a comprehensive toolbox for the analysis of protein motion.

Calculation of flexoelectric coefficients for a nematic liquid crystal by atomistic simulation (2004)
Journal Article
Cheung, D., Clark, S., & Wilson, M. (2004). Calculation of flexoelectric coefficients for a nematic liquid crystal by atomistic simulation. The Journal of Chemical Physics, 121(18), 9131-9139. https://doi.org/10.1063/1.1802231

Equilibrium molecular dynamics calculations have been performed for the liquid crystal molecule n-4-(trans-4-n-pentylcyclohexyl)benzonitrile (PCH5) using a fully atomistic model. Simulation data have been obtained for a series of temperatures in the... Read More about Calculation of flexoelectric coefficients for a nematic liquid crystal by atomistic simulation.

Calculation of the rotational viscosity of a nematic liquid crystal. (2002)
Journal Article
Cheung, D., Clark, S., & Wilson, M. (2002). Calculation of the rotational viscosity of a nematic liquid crystal. Chemical Physics Letters, 356(1-2), 140-146. https://doi.org/10.1016/s0009-2614%2802%2900380-9

Equilibrium molecular dynamics calculations have been performed for the liquid crystal molecule n-4-(trans-4-n-pentylcyclohexyl)benzonitrile (PCH5) using a fully atomistic model. Simulation data has been obtained for a series of temperatures in the n... Read More about Calculation of the rotational viscosity of a nematic liquid crystal..