Coherent IR-hyper-Raman four wave mixing spectroscopy.

Nonlinear, four-wave mixing vibrational spectroscopies are commonly used to probe electron-vibration coupling in isotropic media. Most of these methods rely on infrared and/or Raman transitions, but methods involving hyper-Raman transitions are also possible. Hyper difference frequency generation (HDFG) spectroscopy is an underdeveloped four-wave mixing vibrational spectroscopy based upon both infrared absorption and hyper-Raman scattering transitions.

Excisional surgery versus ablative surgery for ovarian endometrioma.

Background: Endometrioma are endometriotic deposits within the ovary. Laparoscopic management of endometriomas is associated with shorter hospital stay, faster recovery, and decreased hospital costs compared with laparotomy. The previous version of this systematic review (2008), including randomised controlled trials (RCTs) of surgical interventions for endometrioma, concluded that laparoscopic cystectomy (excision) was preferable to drainage and ablation of endometrioma.

Structure Prediction of Large RNAs with AlphaFold3 Highlights its Capabilities and Limitations.

DeepMind's AlphaFold3 webserver offers exciting new opportunities to make structural predictions of heterogeneous macromolecular systems. Here we attempt to apply AlphaFold3 to large RNA molecules whose 3D atomic structures are unknown but whose physical dimensions have been studied experimentally. One difficulty that we encounter is that models returned by AlphaFold3 often contain severe steric clashes and, less frequently, clear breaks in the phosphodiester backbone, with the probability of both events increasing with the length of the RNA.

Erratum to "Bifunctional Tumor-Targeted Bioprobe for Phototheranosis".

[This corrects the article DOI: 10.34133/bmr.0002.

AA, Bill Wilson, Carl Jung and LSD.

Alcoholics Anonymous (AA) is an established resource for people suffering from alcohol use disorder (AUD). However, Bill Wilson, the co-founder of AA, in his second letter to Jung referred to its low success rate. One evidence-based alternative, dating back to the 1950s, is the clinical use of lysergic acid diethylamide (LSD) for treating AUD.

X-ray fluorescence analysis of three late medieval silver chalices associated with Ireland.

Unlabelled: This paper presents the results of the first X-ray fluorescence (XRF) investigation conducted on three late medieval chalices associated with Ireland: the Ó Learghusa chalice, auctioned as medieval Irish in 2021, does not have a confirmed provenance; the de Burgo-O'Malley chalice, dated 1494, and the TP-IEP chalice, dated 1589, both of Irish provenance. This study effectively addressed the knowledge gap concerning Irish medieval silver chalices composition. The analysis revealed that both the Ó Learghusa and de Burgo-O'Malley chalices were crafted from a silver-copper alloy and adorned using a fire-gilding technique.

Direct Probe of Vibrational Fingerprint and Combination Band Coupling.

Vibrational fingerprints and combination bands are a direct measure of couplings that control molecular properties. However, most combination bands possess small transition dipoles. Here we use multiple, ultrafast coherent infrared pulses to resolve vibrational coupling between CHCN fingerprint modes at 918 and 1039 cm and combination bands in the 2750-6100 cm region via doubly vibrationally enhanced (DOVE) coherent multidimensional spectroscopy (CMDS).

AutoRNC: An automated modeling program for building atomic models of ribosome-nascent chain complexes.

The interpretation of experimental studies of co-translational protein folding often benefits from the use of computational methods that seek to model or simulate the nascent chain and its interactions with the ribosome. Building realistic 3D models of ribosome-nascent chain (RNC) constructs often requires expert knowledge, so to circumvent this issue, we describe here AutoRNC, an automated modeling program capable of constructing large numbers of plausible atomic models of RNCs within minutes. AutoRNC takes input from the user specifying any regions of the nascent chain that contain secondary or tertiary structure and attempts to build conformations compatible with those specifications-and with the constraints imposed by the ribosome-by sampling and progressively piecing together dipeptide conformations extracted from the Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB).

Bifunctional Tumor-Targeted Bioprobe for Phototheranosis.

Near-infrared (NIR) phototheranostics provide promising noninvasive imaging and treatment for head and neck squamous cell carcinoma (HNSCC), capitalizing on its adjacency to skin or mucosal surfaces. Activated by laser irradiation, targeted NIR fluorophores can selectively eradicate cancer cells, harnessing the power of synergistic photodynamic therapy and photothermal therapy. However, there is a paucity of NIR bioprobes showing tumor-specific targeting and effective phototheranosis without hurting surrounding healthy tissues.

Reversible solvent interactions with UiO-67 metal-organic frameworks.

The utility of UiO-67 Metal-Organic Frameworks (MOFs) for practical applications requires a comprehensive understanding of intermolecular host-guest MOF-analyte interactions. To investigate intermolecular interactions between UiO-67 MOFs and complex molecules, it is useful to evaluate the interactions with simple polar and non-polar analytes. This problem is approached by investigating the interactions of polar (acetone and isopropanol) and non-polar (n-heptane) molecules with functionalized UiO-67 MOFs via temperature programmed desorption mass spectrometry and temperature programmed Fourier transform infrared spectroscopy.

As loud as a construction site: Noise levels in the emergency department.

Background: The Emergency Department (ED), while being an integral part of healthcare systems, frequently experiences noise levels surpassing the World Health Organization's recommended thresholds. These excessive noise levels could considerably compromise the safety and wellbeing of both patients and staff.

Methods: To evaluate noise levels throughout the ED environment, this study utilized dosimeters to measure noise levels over a 24-hour period in six distinct locations, including the ED Waiting Room and Treatment areas.

AutoRNC: an automated modeling program for building atomic models of ribosome-nascent chain complexes.

The interpretation of experimental studies of co-translational protein folding often benefits from the use of computational methods that seek to model the nascent chain and its interactions with the ribosome. Ribosome-nascent chain (RNC) constructs studied experimentally can vary significantly in size and the extent to which they contain secondary and tertiary structure, and building realistic 3D models of them therefore often requires expert knowledge. To circumvent this issue, we describe here AutoRNC, an automated modeling program capable of constructing large numbers of plausible atomic models of RNCs within minutes.

Modeling the 3D structure and conformational dynamics of very large RNAs using coarse-grained molecular simulations.

We describe a computational approach to building and simulating realistic 3D models of very large RNA molecules (>1000 nucleotides) at a resolution of one "bead" per nucleotide. The method starts with a predicted secondary structure and uses several stages of energy minimization and Brownian dynamics (BD) simulation to build 3D models. A key step in the protocol is the temporary addition of a 4 spatial dimension that allows all predicted helical elements to become disentangled from each other in an effectively automated way.

Atomic Models of All Major Trans-Envelope Complexes Involved in Lipid Trafficking in Constructed Using a Combination of AlphaFold2, AF2Complex, and Membrane Morphing Simulations.

In Gram-negative bacteria, several trans-envelope complexes (TECs) have been identified that span the periplasmic space in order to facilitate lipid transport between the inner- and outer- membranes. While partial or near-complete structures of some of these TECs have been solved by conventional experimental techniques, most remain incomplete. Here we describe how a combination of computational approaches, constrained by experimental data, can be used to build complete atomic models for four TECs implicated in lipid transport in .

C3I-SynFace: A synthetic head pose and facial depth dataset using seed virtual human models.

This article presents C3I-SynFace: a large-scale synthetic human face dataset with corresponding ground truth annotations of head pose and face depth generated using the iClone 7 Character Creator "Realistic Human 100" toolkit with variations in ethnicity, gender, race, age, and clothing. The data is generated from 15 female and 15 male synthetic 3D human models extracted from iClone software in FBX format. Five facial expressions - neutral, angry, sad, happy, and scared are added to the face models to add further variations.

Ultralow Background Near-Infrared Fluorophores with Dual-Channel Intraoperative Imaging Capability.

Two of the most pressing challenges facing bioimaging are nonspecific uptake of intravenously administered contrast agents and incomplete elimination of unbound targeted agents from the body. Designing a targeted contrast agent that shows fast clearance from background tissues and eventually the body after complete targeting is key to the success of image-guided interventions. Here, this work describes the development of renally clearable near-infrared contrast agents and their potential use for dual-channel image-guided tumor targeting.

3D face-model reconstruction from a single image: A feature aggregation approach using hierarchical transformer with weak supervision.

Convolutional Neural Networks (CNN) have gained popularity as the de-facto model for any computer vision task. However, CNN have drawbacks, i.e.

Spiders and mushrooms: Reporting bowel endometriosis shape on preoperative MRI to flag surgical complexity.

Introduction: Preoperative imaging of patients with endometriosis allows adequate counselling, referral to appropriate centres of expertise and workforce planning. The objective of this study was to assess the feasibility of simplified three-category preoperative endometriosis MRI morphological descriptors to predict subsequent surgical management.

Methods: A single-centre observational study in 76 patients (median age 38 years, range 18-55) with preoperative endometriosis mapping MRI between 1 Jan 2015 and 31 Dec 2019.

Identification of Iron-Sulfur (Fe-S) Cluster and Zinc (Zn) Binding Sites Within Proteomes Predicted by DeepMind's AlphaFold2 Program Dramatically Expands the Metalloproteome.

DeepMind's AlphaFold2 software has ushered in a revolution in high quality, 3D protein structure prediction. In very recent work by the DeepMind team, structure predictions have been made for entire proteomes of twenty-one organisms, with >360,000 structures made available for download. Here we show that thousands of novel binding sites for iron-sulfur (Fe-S) clusters and zinc (Zn) ions can be identified within these predicted structures by exhaustive enumeration of all potential ligand-binding orientations.

Identifying UiO-67 Metal-Organic Framework Defects and Binding Sites through Ammonia Adsorption.

Ammonia is a widely used toxic industrial chemical that can cause severe respiratory ailments. Therefore, understanding and developing materials for its efficient capture and controlled release is necessary. One such class of materials is 3D porous metal-organic frameworks (MOFs) with exceptional surface areas and robust structures, ideal for gas storage/transport applications.

MRI sliding sign: Using MRI to assess rectouterine mobility in pelvic endometriosis.

Introduction: Surgical excision of deep infiltrating endometriosis (DIE) is complex and associated with morbidity. Diagnostic imaging plays an important role in the preoperative workup. We sought to determine the utility of single sagittal T2-weighted MRI motion sequence in the preoperative assessment of pelvic mobility in patients with endometriosis.

Caesarean scar ectopic pregnancy: Evolution from medical to surgical management.

Background: Caesarean scar ectopic pregnancy (CSP) is defined as blastocyst implantation occurring in a uterine scar. The incidence of CSP continues to rise with increasing caesarean section rates; prevalence is estimated to be 1:1800 to 1:2226 of all pregnancies. To date, over 30 treatment regimens have been published.

A new synthetic lure for management of the invasive giant African snail, Lissachatina fulica.

Synthetic chemical lures mimicking pheromones or food attractants are essential tools in eradication programs for invasive species. However, their uses in programs aiming to control or eradicate terrestrial gastropods are largely unexplored. The goal of this study was to find a synthetic attractant that could aid in the eradication or management of the giant African snail (Lissachatina fulica).

Unintended discontinuation of medication following hospitalisation: a retrospective cohort study.

Objectives: Whether unintended discontinuation of common, evidence-based, long-term medication occurs after hospitalisation; what factors are associated with unintended discontinuation; and whether the presence of documentation of medication at hospital discharge is associated with continuity of medication in general practice.

Design: Retrospective cohort study between 2012 and 2015.

Setting: Electronic records and hospital supplied discharge notifications in 44 Irish general practices.