Prominent Role of Charge Transfer in the Spectral Tuning of Photosynthetic Light-Harvesting I Complex.

Purple bacteria possess two ring-shaped protein complexes, light-harvesting 1 (LH1) and 2 (LH2), both of which function as antennas for solar energy utilization for photosynthesis but exhibit distinct absorption properties. The two antennas have differing amounts of bacteriochlorophyll (BChl) ; however, their significance in spectral tuning remains elusive. Here, we report a high-precision evaluation of the physicochemical factors contributing to the variation in absorption maxima between LH1 and LH2, namely, BChl structural distortion, protein electrostatic interaction, excitonic coupling, and charge transfer (CT) effects, as derived from detailed spectral calculations using an extended version of the exciton model, in the model purple bacterium .

Effect of Posterior Decompression on the Spinal Cord of Thoracic Ossification of the Posterior Longitudinal Ligament: A Finite Element Analysis.

Objective: Thoracic ossification of the posterior longitudinal ligament (T-OPLL) causes myelopathy. Although posterior decompression for T-OPLL has shown positive results, patients with kyphotic curvatures often endure poor outcomes. Posterior decompression with fusion (PDF) has demonstrated better results compared to posterior decompression alone.

Utilization of condoliase therapy versus surgery for lumbar disc herniation and comparison of post-treatment motor improvement.

Study Design: Double-center retrospective study.

Purpose: Utilization trends in interventional treatment for lumbar disc herniation (LDH) have not yet been examined. Furthermore, limited information is currently available on motor recovery with condoliase therapy.

Patient-specific mechanical analysis of pedicle screw insertion in simulated osteoporotic spinal bone models derived from medical images.

Study Design: Biomechanical study.

Purpose: To investigate the mechanical characteristics of bone models created from medical images.

Overview Of Literature: Recent advancements in three-dimensional (3D) printing technology have affected its application in surgery.

Nonplanar Nanographene: A Hydrocarbon Hole-Transporting Material That Competes with Triarylamines.

Hole-transporting materials (HTMs) are essential for optoelectronic devices, such as organic light-emitting diodes (OLEDs), dye-sensitized solar cells, and perovskite solar cells. Triarylamines have been employed as HTMs since they were introduced in 1987. However, heteroatoms or side chains embedded in the core skeleton of triarylamines can cause thermal and chemical stability problems.

Molecular Mechanisms behind Circular Dichroism Spectral Variations between Channelrhodopsin and Heliorhodopsin Dimers.

Channelrhodopsin (ChR) and heliorhodopsin (HeR) are microbial rhodopsins with similar structures but different circular dichroism (CD) spectra: ChR shows biphasic negative and positive bands, whereas HeR shows a single positive band. We explored the physicochemical factors underlying these differences through computational methods. Using the exciton model based on first-principles computations, we obtained the CD spectra of ChR and HeR.

Current Concepts of Cervical Spine Alignment, Sagittal Deformity, and Cervical Spine Surgery.

There are not many reports on cervical spine alignment, and only a few analyze ideal surgical approaches and optimal amounts of correction needed for the various types of deformity. We comprehensively reviewed the present literature on cervical spinal deformities (with or without myelopathy) and their surgical management to provide a framework for surgical planning. A general assessment of the parameters actually in use and correlations between cervical and thoracolumbar spine alignment are provided.

In Silico Screening and Experimental Verification of Near-Infrared-Emissive Two-Boron-Doped Polycyclic Aromatic Hydrocarbons.

Embedding two boron atoms into a polycyclic aromatic hydrocarbon (PAH) leads to the formation of a neutral analogue that is isoelectronic to the corresponding dicationic PAH skeleton, which can significantly alter its electronic structure. Based on this concept, we explore herein the identification of near-infrared (NIR)-emissive PAHs with the aid of an in silico screening method. Using perylene as the PAH scaffold, we embedded two boron atoms and fused two thiophene rings to it.

Extended theoretical modeling of reverse intersystem crossing for thermally activated delayed fluorescence materials.

Thermally activated delayed fluorescence (TADF) materials and multi-resonant (MR) variants are promising organic emitters that can achieve an internal electroluminescence quantum efficiency of ~100%. The reverse intersystem crossing (RISC) is key for harnessing triplet energies for fluorescence. Theoretical modeling is thus crucial to estimate its rate constant () for material development.

Resting-state functional magnetic resonance imaging indices are related to electrophysiological dysfunction in degenerative cervical myelopathy.

The age-related degenerative pathologies of the cervical spinal column that comprise degenerative cervical myelopathy (DCM) cause myelopathy due spinal cord compression. Functional neurological assessment of DCM can potentially reveal the severity and pathological mechanism of DCM. However, functional assessment by conventional MRI remains difficult.

Spectral Tuning and Excitation-Energy Transfer by Unique Carotenoids in Diatom Light-Harvesting Antenna.

The light-harvesting antennae of diatoms and spinach are composed of similar chromophores; however, they exhibit different absorption wavelengths. Recent advances in cryoelectron microscopy have revealed that the diatom light-harvesting antenna fucoxanthin chlorophyll /-binding protein (FCPII) forms a tetramer and differs from the spinach antenna in terms of the number of protomers; however, the detailed molecular mechanism remains elusive. Herein, we report the physicochemical factors contributing to the characteristic light absorption of the diatom light-harvesting antenna based on spectral calculations using an exciton model.

Transcranial Magnetic Stimulation in the Diagnosis of Compressive Myelopathy at the Thoracolumbar Junction.

Purpose: The disc level in the thoracolumbar junction at which measurement of the central motor conduction time in the lower limbs (CMCT-LL) is useful for a diagnosis remains unclear. Therefore, this study investigated the spinal vertebral level at which compressive myelopathy due to ossification of the ligamentum flavum in the thoracolumbar junction is detectable using CMCT-LL.

Methods: We preoperatively measured CMCT-LL in 57 patients (42 men, 15 women; aged 35-85 years) with a single ossification of the ligamentum flavum from the T10-11 to T12-L1 disc levels and in 53 healthy controls.

Pediatric Spinal Giant Cell-rich Osteosarcoma: Case Report and Brief Literature Review.

Background: Osteosarcoma, the most common primary malignant bone tumor in childhood, very rarely occurs in the spine. Criteria of complete tumor resection/stable reconstruction of osteosarcoma and the latest protocol of neoadjuvant chemotherapy of the spine have not been reported because of its rarity, technical difficulties, and its continued severe surgical risk.

Case Report: A 11-year-old female complained of back pain for several months and walking disability.

TiO-Photocatalyst-Induced Degradation of Dog and Cat Allergens under Wet and Dry Conditions Causes a Loss in Their Allergenicity.

Allergies to dogs and cats can cause enormous damage to human health and the economy. Dog and cat allergens are mainly found in dog and cat dander and are present in small particles in the air and in carpets in homes with dogs and cats. Cleaning houses and washing pets are the main methods for reducing allergens in homes; however, it is difficult to eliminate them completely.

Reference intervals and sources of variation of pressure pain threshold for quantitative sensory testing in a Japanese population.

Quantitative sensory testing (QST) is useful when analysing musculoskeletal pain disorders. A handheld algometer is most commonly used for pressure pain threshold (PPT) tests. However, reference intervals for PPTs are not elucidated.

A quantum chemical study on the anti-SARS-CoV-2 activity of TMPRSS2 inhibitors.

Nafamostat and camostat are known to inhibit the spike protein-mediated fusion of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) by forming a covalent bond with the human transmembrane serine protease 2 (TMPRSS2) enzyme. Previous experiments revealed that the TMPRSS2 inhibitory activity of nafamostat surpasses that of camostat, despite their structural similarities; however, the molecular mechanism of TMPRSS2 inhibition remains elusive. Herein, we report the energy profiles of the acylation reactions of nafamostat, camostat, and a nafamostat derivative by quantum chemical calculations using a combined molecular cluster and polarizable continuum model (PCM) approach.

Posterior Fixation for Different Thoracic-Sacrum Alignments Containing a Thoracolumbar Vertebral Fracture: A Finite Element Analysis.

Objective: Thoracolumbar vertebral fractures are one of the most common fractures; however, there is a lack of mechanical analyses for what the posterior fixation is for different spine alignments.

Methods: This study used a three-dimensional finite element model of a T1-sacrum. Three alignment models were created: intact, degenerative lumbar scoliosis (DLS), and adolescent idiopathic scoliosis (AIS).

Discovery of 2,6-Dihalopurines as Stomata Opening Inhibitors: Implication of an LRX-Mediated H-ATPase Phosphorylation Pathway.

Stomata are pores in the leaf epidermis of plants and their opening and closing regulate gas exchange and water transpiration. Stomatal movements play key roles in both plant growth and stress responses. In recent years, small molecules regulating stomatal movements have been used as a powerful tool in mechanistic studies, as well as key players for agricultural applications.

Impact of Hydrophobic/Hydrophilic Balance on Aggregation Pathways, Morphologies, and Excited-State Dynamics of Amphiphilic Diketopyrrolopyrrole Dyes in Aqueous Media.

We report the thermodynamic and kinetic aqueous self-assembly of a series of amide-functionalized dithienyldiketopyrrolopyrroles (TDPPs) that bear various hydrophilic oligoethylene glycol (OEG) and hydrophobic alkyl chains. Spectroscopic and microscopic studies showed that the TDPP-based amphiphiles with an octyl group form sheet-like aggregates with J-type exciton coupling. The effect of the alkyl chains on the aggregated structure and the internal molecular orientation was examined via computational studies combining MD simulations and TD-DFT calculations.

Determination of FRET orientation factor between artificial fluorophore and photosynthetic light-harvesting 2 complex (LH2).

The orientation factor of fluorescence resonance energy transfer (FRET) between photosynthetic light-harvesting 2 complex (LH2) and artificial fluorophore (Alexa Fluor 647: A647) was theoretically investigated. The orientation factor of 2/3, i.e.

Structure-Function Study of a Novel Inhibitor of Cyclin-Dependent Kinase C in Arabidopsis.

The circadian clock, an internal time-keeping system with a period of about 24 h, coordinates many physiological processes with the day-night cycle. We previously demonstrated that BML-259 [N-(5-isopropyl-2-thiazolyl) phenylacetamide], a small molecule with mammal CYCLIN DEPENDENT KINASE 5 (CDK5)/CDK2 inhibition activity, lengthens Arabidopsis thaliana (Arabidopsis) circadian clock periods. BML-259 inhibits Arabidopsis CDKC kinase, which phosphorylates RNA polymerase II in the general transcriptional machinery.

Machine-Learning- and Knowledge-Based Scoring Functions Incorporating Ligand and Protein Fingerprints.

We propose a novel machine-learning-based scoring function for drug discovery that incorporates ligand and protein structural information into a knowledge-based PMF score. Molecular docking, a simulation method for structure-based drug design (SBDD), is expected to reduce the enormous costs associated with conventional experimental methods in terms of rational drug discovery. Molecular docking has two main purposes: to predict ligand-binding structures for target proteins and to predict protein-ligand binding affinity.