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Approximate Hamiltonians from a Linear Vibronic Coupling Model for Solution-Phase Spin Dynamics.
J Chem Theory Comput
January 2025
Department of Chemistry, The University of Manchester, Manchester M13 9PL, U.K.
The linear vibronic coupling (LVC) model is an approach for approximating how a molecular Hamiltonian changes in response to small changes in molecular geometry. The LVC framework thus has the ability to approximate molecular Hamiltonians at low computational expense but with quality approaching multiconfigurational calculations, when the change in geometry compared to the reference calculation used to parametrize it is small. Here, we show how the LVC approach can be used to project approximate spin Hamiltonians of a solvated lanthanide complex along a room-temperature molecular dynamics trajectory.
View Article and Find Full Text PDFElectrical Impedance Tomography meets Reduced Order Modelling: a framework for faster and more reliable electrical conductivity estimations.
J Neural Eng
January 2025
School of Physics and Astronomy, Cardiff University, The Parade, Cardiff, CF10 3XQ, UNITED KINGDOM OF GREAT BRITAIN AND NORTHERN IRELAND.
Objective: Inclusion of individualised electrical conductivities of head tissues is crucial for the accuracy of electrical source imaging techniques based on electro/magnetoencephalography and the efficacy of transcranial electrical stimulation. Parametric electrical impedance tomography (pEIT) is a method to cheaply and non-invasively estimate them using electrode arrays on the scalp to apply currents and measure the resulting potential distribution. Conductivities are then estimated by iteratively fitting a forward model to the measurements, incurring a prohibitive computational cost that is generally lowered at the expense of accuracy.
View Article and Find Full Text PDFKinetics During the Tuck Jump Assessment and Biomechanical Deficits in Female Athletes 12 Months After ACLR Surgery.
Am J Sports Med
January 2025
Youth Physical Development Centre, Cardiff School of Sport and Health Sciences, Cardiff Metropolitan University, Cardiff, UK.
Background: Residual interlimb deficits after anterior cruciate ligament reconstruction (ACLR) can lead to functional maladaptation and increase the risk of reinjury. The tuck jump assessment (TJA) may offer a more effective evaluation of ACLR status as compared with traditional tasks owing to increased risk of altered landing mechanics, asymmetrical landing, and increased knee valgus attributed to the cyclical nature of the task. However, it remains unclear whether altered TJA kinetics resolve over time or persist through return-to-play phases of rehabilitation.
View Article and Find Full Text PDFSystematic Approach to Parametrization of Disaccharides for the Martini 3 Coarse-Grained Force Field.
J Chem Inf Model
January 2025
Department of Biochemistry, University of Oxford, Oxford OX1 3QU, U.K.
Sugars are ubiquitous in biology; they occur in all kingdoms of life. Despite their prevalence, they have often been somewhat neglected in studies of structure-dynamics-function relationships of macromolecules to which they are attached, with the exception of nucleic acids. This is largely due to the inherent difficulties of not only studying the conformational dynamics of sugars using experimental methods but indeed also resolving their static structures.
View Article and Find Full Text PDFIn vivo ankle kinetics after surgical management of concurrent chronic ankle instability and osteochondral lesions of the talus.
Gait Posture
January 2025
Department of Orthopedics, Huashan Hospital, Fudan University, Shanghai, China; Academy for Engineering and Technology, Fudan University, Shanghai, China; Shanghai Sixth People's Hospital, Shanghai, China. Electronic address:
Background: Ankle joint moment and reaction force alteration after surgical treatment of chronic ankle instability (CAI) and osteochondral lesions of the talus (OLT) remains unknown.
Research Question: The current study aimed to investigate the in vivo kinetic effects of surgical management on patients with CAI and OLT and conduct a comparison with healthy subjects.
Methods: Eight patients with concurrent CAI and OLT were assessed in a stair descent setting prior to surgical management and one-year postoperatively.
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