An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins

Rogers, David M.; Do, Hainam; Hirst, Jonathan D.

doi:10.1021/acs.jpcb.4c02582

All Outputs (37974)

The Fear Factor: Examining the Impact of Fear on Vaccine Hesitancy and Anti-Vaccine Conspiracy Beliefs (2024)
Journal Article
Jolley, D., Shepherd, L., & Maughan, A. (2024). The Fear Factor: Examining the Impact of Fear on Vaccine Hesitancy and Anti-Vaccine Conspiracy Beliefs. Psychology and Health,

Objectives: While anti-vaccine conspiracy beliefs can reduce vaccine intentions, longitudinal research shows that vaccine hesitancy can increase conspiracy beliefs. In three experiments (N = 949), we examined the effect of fear about a vaccine on vac... Read More about The Fear Factor: Examining the Impact of Fear on Vaccine Hesitancy and Anti-Vaccine Conspiracy Beliefs.

Supercritical RROP: Exploring the radical ring-opening polymerisation of 2-methylene-1,3,6-trioxocane in supercritical CO2 as a green solvent (2024)
Journal Article
Mehner, F., Hopkins, B., Reynolds-Green, M., Keddie, D. J., Howdle, S. M., & Gaitzsch, J. (2024). Supercritical RROP: Exploring the radical ring-opening polymerisation of 2-methylene-1,3,6-trioxocane in supercritical CO2 as a green solvent. Polymer, 309, Article 127373. https://doi.org/10.1016/j.polymer.2024.127373

Radical ring opening polymerisation (RROP) of cyclic ketene acetals (CKAs) is an attractive technique to synthesize branched, (bio)degradable polyesters. However, CKAs as monomers of RROP suffer from hydrolysis lability, making aqueous heterogeneous... Read More about Supercritical RROP: Exploring the radical ring-opening polymerisation of 2-methylene-1,3,6-trioxocane in supercritical CO2 as a green solvent.

Cybersecurity Behavior Change: A conceptualization of Ethical Principles for Behavioral Interventions (2024)
Journal Article
Mersinas, K., Bada, M., & Furnell, S. (in press). Cybersecurity Behavior Change: A conceptualization of Ethical Principles for Behavioral Interventions. Computers and Security,

The importance of changing behaviors is gradually being acknowledged in cybersecurity, and the reason is the realization that a notable portion of security incidents have a human-related component. Thus, enhancing behaviors at individual level, can b... Read More about Cybersecurity Behavior Change: A conceptualization of Ethical Principles for Behavioral Interventions.

AI and the iterable epistopics of risk (2024)
Journal Article
Crabtree, A., McGarry, G., & Urquhart, L. (2024). AI and the iterable epistopics of risk. AI & Society, https://doi.org/10.1007/s00146-024-02021-y

The risks AI presents to society are broadly understood to be manageable through 'general calculus', i.e., general frameworks designed to enable those involved in the development of AI to apprehend and manage risk, such as AI impact assessments, ethi... Read More about AI and the iterable epistopics of risk.

Nostalgia, Anomia and the Fear of Crime (2024)
Journal Article
Hirtenlehner, H., & Farrall, S. (2024). Nostalgia, Anomia and the Fear of Crime. Journal of Criminology, https://doi.org/10.1177/26338076241260847

In times of change, individuals may feel disoriented and alienated, be afraid of crime and long for a supposedly better past. Despite these interdependencies, the interrelationships between anomia, nostalgia and fear of crime have remained under-rese... Read More about Nostalgia, Anomia and the Fear of Crime.

Lubrication flow in grinding (2024)
Journal Article
Crowson, Z., Billingham, J., & Houston, P. (2025). Lubrication flow in grinding. Journal of Engineering Mathematics, 147, Article 12. https://doi.org/10.1007/s10665-024-10383-x

In the machining process known as grinding, fluid is applied to regulate the temperature of the workpiece and reduce the risk of expensive thermal damage. The factors that influence the transport of this grinding fluid are not well understood; howeve... Read More about Lubrication flow in grinding.

On the Balmer spectrum of the Morel-Voevodsky category (2024)
Journal Article
Du, P., & Vishik, A. (in press). On the Balmer spectrum of the Morel-Voevodsky category. Duke Mathematical Journal,

The story of 'us' is the story of 'me': A cross-sectional test of the influence of insecure attachment on narratives of romantic transgressions and high points (2024)
Journal Article
Lamarche, V. M., Blackie, L. E. R., & Mclean, K. C. (in press). The story of 'us' is the story of 'me': A cross-sectional test of the influence of insecure attachment on narratives of romantic transgressions and high points. PLoS ONE,

Narratives play an important role in the development of the self-identity. Romantic relationships offer a powerful context in which to develop these narratives about the self through the good and the bad experiences people have with their partners. H... Read More about The story of 'us' is the story of 'me': A cross-sectional test of the influence of insecure attachment on narratives of romantic transgressions and high points.

Tracking trend output using expectations data (2024)
Journal Article
Lee, K., & Mahony, M. (2024). Tracking trend output using expectations data. Journal of the Royal Statistical Society: Series A, Article qnae064. https://doi.org/10.1093/jrsssa/qnae064

This article proposes a new approach to measuring trend output that exploits survey data on expectations to distinguish the effects of permanent and transitory shocks and to track the time-variation in the processes underlying the determination of ou... Read More about Tracking trend output using expectations data.

New Horizons in Clinical Practice Guidelines for use with older people (2024)
Journal Article
Martin, F., Quinn, T., Straus, S., Anand, S., van der Velde, N., & Harwood, R. (2024). New Horizons in Clinical Practice Guidelines for use with older people. Age and Ageing, 53(7), Article afae158. https://doi.org/10.1093/ageing/afae158

Globally, more people are living into advanced old age, with age-associated frailty, disability and multimorbidity. Achieving equity for all ages necessitates adapting healthcare systems. Clinical practice guidelines (CPGs) have an important place in... Read More about New Horizons in Clinical Practice Guidelines for use with older people.

Safety signals reinforce instrumental avoidance in humans (2024)
Journal Article
Fisher, C. T. L., & Urcelay, G. (in press). Safety signals reinforce instrumental avoidance in humans. Learning and Memory,

Safety signals reinforce instrumental avoidance behavior in non-human animals. However, there are no conclusive demonstrations of this phenomenon in humans. Using human participants in an avoidance task, Experiments 1-3 and 5 were conducted online to... Read More about Safety signals reinforce instrumental avoidance in humans.

Influence of ripening stage on the microwave-assisted pectin extraction from banana peels: A feasibility study targeting both the Homogalacturonan and Rhamnogalacturonan-I region (2024)
Journal Article
Mao, Y., Dewi, S. R., Harding, S. E., & Binner, E. (2024). Influence of ripening stage on the microwave-assisted pectin extraction from banana peels: A feasibility study targeting both the Homogalacturonan and Rhamnogalacturonan-I region. Food Chemistry, 460, Article 140549. https://doi.org/10.1016/j.foodchem.2024.140549

This work investigated a sustainable and efficient approach of pectin extraction for banana peel waste valorisation and studied the influence of banana ripening stages (RS at 2,5 and 7). Although pectin content in banana peel raw material decreased d... Read More about Influence of ripening stage on the microwave-assisted pectin extraction from banana peels: A feasibility study targeting both the Homogalacturonan and Rhamnogalacturonan-I region.

Resolving data gaps in global surface water monthly records through a self-supervised deep learning strategy (2024)
Journal Article
Hao, Z., Cai, X., Ge, Y., Foody, G., Li, X., Yin, Z., Du, Y., & Ling, F. (2024). Resolving data gaps in global surface water monthly records through a self-supervised deep learning strategy. Journal of Hydrology, 640, Article 131673. https://doi.org/10.1016/j.jhydrol.2024.131673

The distribution of land surface water bodies is constantly changing. Monitoring these changes is critical for both humanity and the ecological system. The Joint Research Centre Global Surface Water (GSW) dataset is crucial in monitoring global water... Read More about Resolving data gaps in global surface water monthly records through a self-supervised deep learning strategy.

Impact of COVID-19 on home care provision: A qualitative study (2024)
Journal Article
Darby, J., Allen, F., Bennett, C., Logan, P., & Kasonde, C. (in press). Impact of COVID-19 on home care provision: A qualitative study. Journal of Social Work, https://doi.org/10.1177/14680173241258900

Summary The COVID-19 pandemic and subsequent public health restrictions caused an unprecedented impact on long-term care services in the United Kingdom (UK). A qualitative study was conducted in the East Midlands, UK, to explore how home care provisi... Read More about Impact of COVID-19 on home care provision: A qualitative study.

Optical diagnostic study of ammonia-kerosene dual-fuel engine combustion process (2024)
Journal Article
Zhu, G., Sun, W., Zhang, H., Guo, L., Yan, Y., Lin, S., Zeng, W., Jiang, M., & Yu, C. (2024). Optical diagnostic study of ammonia-kerosene dual-fuel engine combustion process. International Journal of Hydrogen Energy, 81, 110-126. https://doi.org/10.1016/j.ijhydene.2024.07.256

In this study, the differences in the combustion process of ammonia-premixed ignition with conventional diesel and kerosene as pilot fuels were investigated based on flame chemiluminescence, and further study on the effects of ammonia ratio (AMR) and... Read More about Optical diagnostic study of ammonia-kerosene dual-fuel engine combustion process.

improving Pain mAnagement for childreN and young people attendeD by Ambulance (PANDA): protocol for a realist review. (2024)
Journal Article
Nicholls, G., Eaton, G., Ortega, M., Sumera, K., Baliousis, M., Hodgson, J., Laparidou, D., Siriwardena, A. N., Leighton, P., Redsell, S., Lord, B., Bujor, T., & Whitley, G. A. (2024). improving Pain mAnagement for childreN and young people attendeD by Ambulance (PANDA): protocol for a realist review. NIHR Open Research, 4, Article 42. https://doi.org/10.3310/nihropenres.13627.1

Background Each year in England, 450,000 children and young people (CYP) under 18 years of age are transported by ambulance to emergency departments. Approximately 20% of these suffer acute pain caused by illness or injury. Pain is a highly complex... Read More about improving Pain mAnagement for childreN and young people attendeD by Ambulance (PANDA): protocol for a realist review..

Researching the everyday educational lives of low-income families: the importance of researcher and participant contexts (2024)
Journal Article
Wainwright, E., Hoskins, K., Arabaci, R., Zhai, J., Gao, J., & XU, Y. (2024). Researching the everyday educational lives of low-income families: the importance of researcher and participant contexts. British Journal of Educational Studies, https://doi.org/10.1080/00071005.2024.2378053

This paper highlights the importance of considering both researcher and participant contexts when exploring everyday educational lives. It emerges during a period of increasing and sustained social inequality in England, and against a backdrop of inc... Read More about Researching the everyday educational lives of low-income families: the importance of researcher and participant contexts.

Two distinct molecular cloud populations detected in massive galaxies (2024)
Journal Article
Rose, T., McNamara, B. R., Combes, F., Edge, A. C., McDonald, M., O’Sullivan, E., Russell, H., Fabian, A. C., Ferland, G., Salomé, P., & Tremblay, G. (in press). Two distinct molecular cloud populations detected in massive galaxies. Monthly Notices of the Royal Astronomical Society, https://doi.org/10.1093/mnras/stae1831

We present new ALMA observations of CO, CN, CS, HCN and HCO + absorption seen against the bright and compact radio continuum sources of eight galaxies. Combined with archival observations, they reveal two distinct populations of molecular clouds, whi... Read More about Two distinct molecular cloud populations detected in massive galaxies.

Optimal experimental designs for characterising ion channel gating by filling the phase-voltage space of model dynamics (2024)
Journal Article
Mirams, G. R., Clerx, M., Whittaker, D. G., & Lei, C. L. (2024). Optimal experimental designs for characterising ion channel gating by filling the phase-voltage space of model dynamics. Mathematics in Medical and Life Sciences, 2024(1), Article 2375494. https://doi.org/10.1080/29937574.2024.2375494

Voltage-clamp waveforms are imposed in the patch-clamp electrophysiology technique to provoke ion currents, the particular waveform that is used is known as the “voltage-clamp protocol”. Designing protocols to probe and quantify how gating for a part... Read More about Optimal experimental designs for characterising ion channel gating by filling the phase-voltage space of model dynamics.

An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins (2024)
Journal Article
Rogers, D. M., Do, H., & Hirst, J. D. (2024). An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins. Journal of Physical Chemistry B, 128(30), 7350-7361. https://doi.org/10.1021/acs.jpcb.4c02582

We advance the quality of first-principles calculations of protein electronic circular dichroism (CD) through an amelioration of a key deficiency of a previous procedure that involved diabatization of electronic states on the amide chromophore (to ob... Read More about An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins.