All Outputs (3)

Electronic circular dichroism of proteins computed using a diabatisation scheme (2022)
Journal Article
Rogers, D. M., Do, H., & Hirst, J. D. (2023). Electronic circular dichroism of proteins computed using a diabatisation scheme. Molecular Physics, 121(7-8), Article e2133748. https://doi.org/10.1080/00268976.2022.2133748

Circular dichroism (CD) spectroscopy is a powerful technique employed to study the structure of biomolecules. More accurate calculation of CD from first principles will aid both computational and experimental studies of protein structure and dynamics... Read More about Electronic circular dichroism of proteins computed using a diabatisation scheme.

Free energy perturbation calculations of tetrahydroquinolines complexed to the first bromodomain of BRD4 (2022)
Journal Article
Silva, A. F., Guest, E. E., Falcone, B. N., Pickett, S. D., Rogers, D. M., & Hirst, J. D. (2023). Free energy perturbation calculations of tetrahydroquinolines complexed to the first bromodomain of BRD4. Molecular Physics, 121(9-10), Article e2124201. https://doi.org/10.1080/00268976.2022.2124201

Alchemical free energy perturbation (FEP) theory is widely used nowadays to calculate protein–ligand binding energies, often in support of drug discovery endeavours. We assess the accuracy and sensitivity of absolute FEP binding energies with respect... Read More about Free energy perturbation calculations of tetrahydroquinolines complexed to the first bromodomain of BRD4.

Enflurane Additive for Sodium Negative Electrodes (2022)
Journal Article
Akkisetty, B., Dimogiannis, K., Searle, J., Rogers, D., Newton, G. N., & Johnson, L. R. (2022). Enflurane Additive for Sodium Negative Electrodes. ACS Applied Materials and Interfaces, 14(32), 36551-36556. https://doi.org/10.1021/acsami.2c06502

Development of sodium anodes, both hard carbon (HC) and metallic, is dependent on the discovery of electrolyte formations and additives able to stabilize the interphase and support Na+ transport. Halogen salt additives are known to lower the energy b... Read More about Enflurane Additive for Sodium Negative Electrodes.