Immunologic Alteration After Total En-Bloc Spondylectomy with Anterior Spinal Column Reconstruction with Frozen Tumor-Containing Bone Autologous Grafts: A Case Report in a Prospective Study.

Cryotherapy could stimulate immune responses and induce abscopal effects. A novel technique was developed for treating spinal bone tumors involving the use of frozen tumor-containing autologous bone grafts for anterior spinal reconstruction following total en-bloc spondylectomy, with the aim of activating cryoimmunity. This study focused on analyzing changes in the T-cell receptor (TCR) repertoire after surgery to evaluate T-cell diversity.

Hyper-Raman Spectra in Solution Based on the Reference Interaction Site Model Self-Consistent Field Method Coupled with the Constrained Spatial Electron Density Distribution and Vibrational Quasi-Degenerate Perturbation Theory.

We present a new approach for calculating hyper-Raman (HR) spectra of molecules in solution, combining the reference interaction site model self-consistent field method coupled with the constrained spatial electron density distribution (RISM-SCF-cSED) and second-order vibrational quasi-degenerate perturbation theory (VQDPT2). With solvents described using the integral equation theory and anharmonic vibrations modeled with VQDPT2, this method enables the efficient computation of HR spectra in solution with a low computational cost. We demonstrate its application to water, neat -methylacetamide (NMA), and acetonitrile solutions, showing that the peak positions and shifts in the HR spectra of NMA in solution are predicted with high accuracy.

Lumbar apophyseal ring fracture: Prevalence and relationship with spina bifida occulta.

Purpose: To investigate the prevalence of apophyseal ring fracture and its association with spina bifida occulta (SBO).

Methods: A total of 973 patients (mean age 62 years [range 21-90]) with abdominal and pelvic computed tomography scans available were retrospectively evaluated. The prevalence of apophyseal ring fracture and of SBO and the association between these two entities were evaluated.

High-performance QM/MM Enhanced Sampling Molecular Dynamics Simulations with GENESIS SPDYN and QSimulate-QM.

A new module for quantum mechanical/molecular mechanical (QM/MM) calculations is implemented in a molecular dynamics (MD) program, SPDYN in GENESIS, interfaced with an electronic structure program, QSimulate-QM. The periodic boundary condition (PBC) in QM/MM simulation is incorporated via QM calculation in real space with duplicated MM charges and particle mesh Ewald (PME) calculation with QM and MM charges. A highly optimized code is implemented in QSimulate-QM, particularly for the density functional tight-binding (DFTB) method, where the interaction between the QM and MM regions is computed utilizing multipole expansions.

Efficient Training of Neural Network Potentials for Chemical and Enzymatic Reactions by Continual Learning.

Machine learning (ML) methods have emerged as an efficient surrogate for high-level electronic structure theory, offering precision and computational efficiency. However, the vast conformational and chemical space remains challenging when constructing a general force field. Training data sets typically cover only a limited region of this space, resulting in poor extrapolation performance.

GENESIS 2.1: High-Performance Molecular Dynamics Software for Enhanced Sampling and Free-Energy Calculations for Atomistic, Coarse-Grained, and Quantum Mechanics/Molecular Mechanics Models.

GENeralized-Ensemble SImulation System (GENESIS) is a molecular dynamics (MD) software developed to simulate the conformational dynamics of a single biomolecule, as well as molecular interactions in large biomolecular assemblies and between multiple biomolecules in cellular environments. To achieve the latter purpose, the earlier versions of GENESIS emphasized high performance in atomistic MD simulations on massively parallel supercomputers, with or without graphics processing units (GPUs). Here, we implemented multiscale MD simulations that include atomistic, coarse-grained, and hybrid quantum mechanics/molecular mechanics (QM/MM) calculations.

Learning QM/MM potential using equivariant multiscale model.

The machine learning (ML) method emerges as an efficient and precise surrogate model for high-level electronic structure theory. Its application has been limited to closed chemical systems without considering external potentials from the surrounding environment. To address this limitation and incorporate the influence of external potentials, polarization effects, and long-range interactions between a chemical system and its environment, the first two terms of the Taylor expansion of an electrostatic operator have been used as extra input to the existing ML model to represent the electrostatic environments.

Similarity scores of vibrational spectra reveal the atomistic structure of pentapeptides in multiple basins.

Vibrational spectroscopy combined with theoretical calculations is a powerful tool for analyzing the interaction and conformation of peptides at the atomistic level. Nonetheless, identifying the structure becomes increasingly difficult as the peptide size grows large. One example is acetyl-SIVSF--methylamide, a capped pentapeptide, whose atomistic structure has remained unknown since its first observation [T.

Transforming Growth Factor-β Induces Interleukin-6 Secretion from Human Ligamentum Flavum-Derived Cells through Partial Activation of p38 and p44/42 Mitogen-Activated Protein Kinases.

Study Design: This experimental study was performed using human ligamentum flavum-derived cells (HFCs).

Purpose: To investigate the intracellular signaling mechanism of interleukin-6 (IL-6) secretion in transforming growth factor-β (TGF- β)-stimulated HFCs.

Overview Of Literature: Lumbar spinal stenosis (LSS) is a prevalent disease among the elderly, characterized by debilitating pain in the lower extremities.

Allosteric regulation of β-reaction stage I in tryptophan synthase upon the α-ligand binding.

Tryptophan synthase (TRPS) is a bifunctional enzyme consisting of α- and β-subunits that catalyzes the last two steps of L-tryptophan (L-Trp) biosynthesis. The first stage of the reaction at the β-subunit is called β-reaction stage I, which converts the β-ligand from an internal aldimine [E(Ain)] to an α-aminoacrylate [E(A-A)] intermediate. The activity is known to increase 3-10-fold upon the binding of 3-indole-D-glycerol-3'-phosphate (IGP) at the α-subunit.

Transforaminal Full-Endoscopic Ventral Facetectomy: Midterm Results and Factors Associated with Poor Surgical Outcomes.

Background:  Full-endoscopic spine surgery (FESS) is a well-established procedure for herniated nucleus pulposus. It is a minimally invasive surgery that can be performed under local anesthesia through only an 8-mm skin incision. With improvements in surgical equipment such as high-speed drills, the indications for FESS have expanded to include lumbar spinal stenosis (LSS).

A Technical Pitfall of Decompression with Direct Repair of a Ragged Edge Using the Smiley-Face Rod Method : A Case Report.

The smiley-face rod method has been reported to be a successful technique for reducing slippage and repairing pars defects in lumbar spondylolisthesis. However, we encountered a patient who developed right L5 radiculopathy with muscle weakness after use of the smiley-face rod method. The patient was a 19-year-old female judo player who had undergone direct repair surgery using the smiley-face rod method for terminal-stage lumbar spondylolysis.

General Design Strategy to Precisely Control the Emission of Fluorophores via a Twisted Intramolecular Charge Transfer (TICT) Process.

Fluorogenic probes for bioimaging have become essential tools for life science and medicine, and the key to their development is a precise understanding of the mechanisms available for fluorescence off/on control, such as photoinduced electron transfer (PeT) and Förster resonance energy transfer (FRET). Here we establish a new molecular design strategy to rationally develop activatable fluorescent probes, which exhibit a fluorescence off/on change in response to target biomolecules, by controlling the twisted intramolecular charge transfer (TICT) process. This approach was developed on the basis of a thorough investigation of the fluorescence quenching mechanism of -phenyl rhodamine dyes (commercially available as the QSY series) by means of time-dependent density functional theory (TD-DFT) calculations and photophysical evaluation of their derivatives.

Advantages of Revision Transforaminal Full-Endoscopic Spine Surgery in Patients who have Previously Undergone Posterior Spine Surgery.

Background:  Revision lumbar spine surgery via a posterior approach is more challenging than primary surgery because of epidural or perineural scar tissue. It demands more extensive removal of the posterior structures to confirm intact bony landmarks and could cause iatrogenic instability; therefore, fusion surgery is often added. However, adjacent segment disease after fusion surgery could be a problem, and further exposure of the posterior muscles could result in multiple operated back syndrome.

Computational Analysis on the Allostery of Tryptophan Synthase: Relationship between α/β-Ligand Binding and Distal Domain Closure.

Tryptophan synthase (TRPS) is a bifunctional enzyme consisting of α and β-subunits and catalyzes the last two steps of l-tryptophan (L-Trp) biosynthesis, namely, cleavage of 3-indole-d-glycerol-3'-phosphate (IGP) into indole and glyceraldehyde-3-phosphate (G3P) in the α-subunit, and a pyridoxal phosphate (PLP)-dependent reaction of indole and l-serine (L-Ser) to produce L-Trp in the β-subunit. Importantly, the IGP binding at the α-subunit affects the β-subunit conformation and its ligand-binding affinity, which, in turn, enhances the enzymatic reaction at the α-subunit. The intersubunit communications in TRPS have been investigated extensively for decades because of the fundamental and pharmaceutical importance, while it is still difficult to answer how TRPS allostery is regulated at the atomic detail.

Full-endoscopic Spine Surgery for Discogenic Low Back Pain with High-intensity Zones and Modic Type 1 Change in a Professional Baseball Player.

Non-specific low back pain in athletes can be caused by discogenic back pain, Modic type 1 change, and facet joint arthritis. In this report, we describe a full-endoscopic surgical strategy that we have used to treat a patient with both discogenic pain and Modic type 1 change. The patient was a 32-year-old professional baseball player who played an infield position and had a 2-year history of low back pain.

Retinal Vibrations in Bacteriorhodopsin are Mechanically Harmonic but Electrically Anharmonic: Evidence From Overtone and Combination Bands.

Fundamental vibrations of the chromophore in the membrane protein bacteriorhodopsin (BR), a protonated Schiff base retinal, have been studied for decades, both by resonance Raman and by infrared (IR) difference spectroscopy. Such studies started comparing vibrational changes between the initial BR state (all- retinal) and the K intermediate (13- retinal), being later extended to the rest of intermediates. They contributed to our understanding of the proton-pumping mechanism of BR by exploiting the sensitivity of fundamental vibrational transitions of the retinal to its conformation.

Towards complete assignment of the infrared spectrum of the protonated water cluster H(HO).

The spectroscopic features of protonated water species in dilute acid solutions have been long sought after for understanding the microscopic behavior of the proton in water with gas-phase water clusters H(HO) extensively studied as bottom-up model systems. We present a new protocol for the calculation of the infrared (IR) spectra of complex systems, which combines the fragment-based Coupled Cluster method and anharmonic vibrational quasi-degenerate perturbation theory, and demonstrate its accuracy towards the complete and accurate assignment of the IR spectrum of the H(HO) cluster. The site-specific IR spectral signatures reveal two distinct structures for the internal and surface four-coordinated water molecules, which are ice-like and liquid-like, respectively.

Weight average approaches for predicting dynamical properties of biomolecules.

Recent advances in atomistic molecular dynamics (MD) simulations of biomolecules allow us to explore their conformational spaces widely, observing large-scale conformational fluctuations or transitions between distinct structures. To reproduce or refine experimental data using MD simulations, structure ensembles, which are characterized by multiple structures and their statistical weights on the rugged free-energy landscapes, are often used. Here, we summarize weight average approaches for various experimental measurements.

Anharmonic Vibrational Calculations Based on Group-Localized Coordinates: Applications to Internal Water Molecules in Bacteriorhodopsin.

An efficient anharmonic vibrational method is developed exploiting the locality of molecular vibration. Vibrational coordinates localized to a group of atoms are employed to divide the potential energy surface (PES) of a system into intra- and inter-group contributions. Then, the vibrational Schrödinger equation is solved based on a PES, in which the inter-group coupling is truncated at the harmonic level while accounting for the intra-group anharmonicity.

A new surgical strategy for the intractable chronic low back pain due to type 1 Modic change using transforaminal full-endoscopic disc cleaning (FEDC) surgery under the local anesthesia : A case report and literature review.

It has been reported that Modic change of the lumbar spine endplate includes three types: i.e. .

Segmental Arteries and Veins at Higher Lumbar Levels Can Intersect the Adjacent Caudal Intervertebral Disc in the Anterior Part of the Spinal Column: A Cadaveric Analysis.

Study Design: A cadaveric study.

Purpose: To investigate the anatomical features of segmental arteries and veins in the anterior part of the spinal column to prevent segmental vessel injury.

Overview Of Literature: The lateral transpsoas approach to the lumbar intervertebral discs (IVD) is associated with the risk of segmental vessel injury.

Exploring the Minimum-Energy Pathways and Free-Energy Profiles of Enzymatic Reactions with QM/MM Calculations.

Understanding molecular mechanisms of enzymatic reactions is of vital importance in biochemistry and biophysics. Here, we introduce new functions of hybrid quantum mechanical/molecular mechanical (QM/MM) calculations in the GENESIS program to compute the minimum-energy pathways (MEPs) and free-energy profiles of enzymatic reactions. For this purpose, an interface in GENESIS is developed to utilize a highly parallel electronic structure program, QSimulate-QM (https://qsimulate.

p38 Mitogen-Activated Protein Kinase Is Involved in Interleukin-6 Secretion from Human Ligamentum Flavum-Derived Cells Stimulated by Tumor Necrosis Factor-α.

Study Design: Human ligamentum flavum-derived cells (HFCs) were obtained from surgical samples for a basic experimental study.

Purpose: We sought to evaluate the inflammatory response of human ligamentum flavum cells to investigate hypertrophic changes occurring in the ligamentum flavum.

Overview Of Literature: Lumbar spinal stenosis (LSS) is a disease commonly observed in the elderly.