Unraveling the reaction pathway of photoinduced reactions poses a great challenge owing to its complexity. Recently, graph theory-based machine learning combined with nonadiabatic molecular dynamics (NAMD) has been applied to obtain the global reaction coordinate of the photoisomerization of azobenzene. However, NAMD simulations are computationally expensive as they require calculating the nonadiabatic coupling vectors at each time step. Here, we showed that ab initio molecular dynamics (AIMD) can be used as an alternative to NAMD by choosing an appropriate initial condition for the simulation. We applied our methodology to determine a plausible global reaction coordinate of retinal photoisomerization, which is essential for human vision. On rank-ordering the internal coordinates, based on the mutual information (MI) between the internal coordinates and the HOMO energy, NAMD and AIMD give a similar trend. Our results demonstrate that our AIMD-based machine learning protocol for retinal is 1.5 times faster than that of NAMD to study reaction coordinates.
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http://dx.doi.org/10.1021/acs.jcim.4c00325 | DOI Listing |
Br J Hosp Med (Lond)
January 2025
Department of Pediatrics, Huoqiu First People's Hospital, Lu'an, Anhui, China.
Lobar pneumonia is an acute inflammation with increasing incidence globally. Delayed treatment can lead to severe complications, posing life-threatening risks. Thus, it is crucial to determine effective treatment methods to improve the prognosis of children with lobar pneumonia.
View Article and Find Full Text PDFViruses
January 2025
Department of Avian and Rabbit Medicine, Faculty of Veterinary Medicine, Zagazig University, Zagazig 44511, Egypt.
The present study aims to better understand the nature of currently circulating GPV strains and their pathological impact on the immune system during natural outbreaks among different duck breeds in Egypt. For this purpose, 99 ducks (25 flocks) of different breeds, aged 14-75 days, were clinically examined, and 75 tissue pools from the thymus, bursa of Fabricius, and spleen were submitted for virus detection and identification. Clinical and postmortem findings were suggestive of GPV infection.
View Article and Find Full Text PDFPolymers (Basel)
January 2025
Danish Polymer Centre, Department of Chemical and Biochemical Engineering, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark.
Plug and abandonment of offshore oil wells is a costly and time-consuming process, yet it is necessary for the ever-increasing number of mature fields in the region of the Danish North Sea, as well as globally. Current practices ensuring durable solutions for the complete zonal isolation of oil wells have a large environmental impact. This paper proposes a novel resin that could be mixed on the platform and pumped into the tubing in a liquid state.
View Article and Find Full Text PDFPathogens
January 2025
Vector-Borne Diseases Laboratory, Department of Veterinary Medicine, Universidade Federal do Paraná, Curitiba 80035-050, Brazil.
Ehrlichioses, caused by species, are tick-borne diseases (TBDs) that affect animals and humans worldwide. This study aimed to investigate the molecular occurrence of spp. in 530 animals (155 Dromedary camels, 199 goats, 131 cattle, and 45 sheep) in the Benadir and Lower Shabelle regions of Somalia.
View Article and Find Full Text PDFMolecules
January 2025
School of Light Industry, Beijing Technology and Business University (BTBU), Beijing 100048, China.
Climate change and the energy crisis, driven by excessive CO emissions, have emerged as pressing global challenges. The conversion of CO into high-value chemicals not only mitigates atmospheric CO levels but also optimizes carbon resource utilization. Enzyme-catalyzed carbon technology offers a green and efficient approach to CO conversion.
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