The inhibitory subunit of cardiac troponin (cTnI) is modified by arginine methylation in the human heart (2019)
Journal Article
Onwuli, D. O., Samuel, S., Sfyri, P., Welham, K., Goddard, M., Abu-Omar, Y., …Beltran-Alvarez, P. (2019). The inhibitory subunit of cardiac troponin (cTnI) is modified by arginine methylation in the human heart. International journal of cardiology, 282, 76-80. https://doi.org/10.1016/j.ijcard.2019.01.102

Background The inhibitory subunit of cardiac troponin (cTnI) is a gold standard cardiac biomarker and also an essential protein in cardiomyocyte excitation-contraction coupling. The interactions of cTnI with other proteins are fine-tuned by post-tra... Read More about The inhibitory subunit of cardiac troponin (cTnI) is modified by arginine methylation in the human heart.

A fragment method for systematic improvement of anharmonic adsorbate vibrational frequencies: Acetylene on Cu(001) (2013)
Journal Article
Chulkov, S. K., & Benoit, D. M. (2013). A fragment method for systematic improvement of anharmonic adsorbate vibrational frequencies: Acetylene on Cu(001). The Journal of chemical physics, 139(21), Article 214704. https://doi.org/10.1063/1.4829461

We suggest a novel method for systematic improvement of anharmonic adsorbate frequencies based on a fragment approach. The calculations are carried out by considering the adsorbed molecule separately and computing an energy correction using high-leve... Read More about A fragment method for systematic improvement of anharmonic adsorbate vibrational frequencies: Acetylene on Cu(001).

The structure of the melamine–cyanuric acid co-crystal (2013)
Journal Article
Prior, T. J., Armstrong, J. A., Benoit, D. M., & Marshall, K. L. (2013). The structure of the melamine–cyanuric acid co-crystal. CrystEngComm RSC, 15(29), 5838-5843. https://doi.org/10.1039/c3ce40709h

The crystal structure of the melamine:cyanuric acid (CA.M) adduct has been redetermined and the previously reported cell is shown to be incorrect. The true unit cell has approximately twice the volume of the earlier cell. Crystal data forCA.M: monocl... Read More about The structure of the melamine–cyanuric acid co-crystal.

Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces (2011)
Journal Article
Benoit, D. M., Madebene, B., Ulusoy, I., Mancera, L., Scribano, Y., & Chulkov, S. (2011). Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces. Beilstein journal of nanotechnology, 2(1), 427-447. https://doi.org/10.3762/bjnano.2.48

We present a theoretical framework for the computation of anharmonic vibrational frequencies for large systems, with a particular focus on determining adsorbate frequencies from first principles. We give a detailed account of our local implementation... Read More about Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces.

Resolution of pentafluorophenyl 2-phenylpropanoate using combinations of quasi-enantiomeric oxazolidin-2-ones (2011)
Journal Article
Al Shaye, N., Benoit, D. M., Chavda, S., Coulbeck, E., Dingjan, M., Eames, J., & Yohannes, Y. (2011). Resolution of pentafluorophenyl 2-phenylpropanoate using combinations of quasi-enantiomeric oxazolidin-2-ones. Tetrahedron: Asymmetry, 22(4), 413-438. https://doi.org/10.1016/j.tetasy.2011.02.022

The kinetic, mutual and parallel resolution of a series of structurally related active esters derived from 2-phenylpropanoic acid using a combination of quasi-enantiomeric oxazolidin-2-ones is discussed.