TopMT-GAN: a 3D topology-driven generative model for efficient and diverse structure-based ligand design.

Recent advancements in 3D structure-based molecular generative models have shown promise in expediting the hit discovery process in drug design. Despite their potential, efficiently generating a focused library of candidate molecules that exhibit both effective interactions and structural diversity at a large scale remains a significant challenge. Moreover, current studies often lack comprehensive comparisons to high-throughput virtual screening methods, resulting in insufficient evaluation of their effectiveness.

Numerical assessment of portal pressure gradient (PPG) based on clinically measured hepatic venous pressure gradient (HVPG) for liver cirrhosis patients.

Portal hypertension (PH) is the initial and main consequence of liver cirrhosis. Hepatic venous pressure gradient (HVPG) measurement has been widely used to estimate portal pressure gradient (PPG) and detect portal hypertension. However, some clinical studies have found poor correlation between HVPG and PPG, which may lead to the misdiagnosis of portal hypertension.

Does controlled, gradually increased venous pressure exposure (dangling) of the lower extremity after free flap reconstructions reduce partial flap loss? A multicenter randomized controlled trial.

Introduction: Controlled, gradually increased venous pressure exposure of lower extremity free flaps (dangling) is common, based on the assumption that this reduces (partial) flap loss. Dangling protocols potentially increase length of hospital stay and resource utilization. We investigated whether: (1) the proportion of partial flap loss 6 weeks after lower extremity free flap reconstruction is non-inferior after uncontrolled exposure compared to gradually increased venous pressure exposure; (2) there is a difference in length of hospital stay and major or minor adverse events 3 months after surgery.

Effect of artificial lung fiber bundle geometric design on micro- and macro-scale clot formation.

The hollow fiber membrane bundle is the functional component of artificial lungs, transferring oxygen to and carbon dioxide from the blood. It is also the primary location of blood clot formation and propagation in these devices. The geometric design of fiber bundles is defined by a narrow set of parameters that determine gas exchange efficiency and blood flow resistance, principally: fiber packing density, path length, and frontal area.

PROTOCOL: Is the CEO/employee pay ratio related to firm performance in publicly traded companies?

One goal of this systematic review is to assess whether the pay ratio, that is, the relative difference between the compensation a firm's CEO receives and that of its nonmanagerial employees, is related to subsequent firm performance. A second goal is to identify factors influencing this relationship across publicly traded firms, including the pay ratio's perceived fairness by employees, the firm's business strategy, and related factors.

Randomized Controlled Trials Studying Nonoperative Treatments of Osteoarthritis Often Use Misleading and Uninformative Control Groups: A Systematic Review.

Background: Because there are no known treatments that alter the natural course of the pathophysiology of osteoarthritis, nonoperative treatment needs to be compared with known effective treatments that seek to mitigate symptoms or with similarly invasive inert (placebo) treatments to determine effectiveness. Comparing a treatment to an uninformative control group may inappropriately legitimize and support the use of potentially ineffective treatments. We therefore investigated the prevalence of inappropriate control groups in musculoskeletal research and asked whether these are associated with reporting a positive treatment effect.

Nanocarrier foliar uptake pathways affect delivery of active agents and plant physiological response.

Layered double hydroxide (LDH) nanoparticles enable foliar delivery of genetic material, herbicides, and nutrients to promote plant growth and yield. Understanding the foliar uptake route of nanoparticles is needed to maximize their effectiveness and avoid unwanted negative effects. In this study, we investigated how delivering layered double hydroxide ( = 37 ± 1.

Redox-mediated decoupled seawater direct splitting for H production.

Seawater direct electrolysis (SDE) using renewable energy provides a sustainable pathway to harness abundant oceanic hydrogen resources. However, the side-reaction of the chlorine electro-oxidation reaction (ClOR) severely decreased direct electrolysis efficiency of seawater and gradually corrodes the anode. In this study, a redox-mediated strategy is introduced to suppress the ClOR, and a decoupled seawater direct electrolysis (DSDE) system incorporating a separate O evolution reactor is established.

Morphological and molecular control of chemical vapor deposition (CVD) polymerized polythiophene thin films.

Oxidative chemical vapor deposition (oCVD) has emerged as one of the most promising techniques for conjugated polymer deposition, especially for unsubstituted polythiophene thin films. oCVD overcomes the insolubility challenge that unsubstituted polythiophene (PT) presents and adds the ability to control morphological and molecular structure. This control is important for enhancing the performance of devices which incorporate organic conductors.

Fe nuclear resonance vibrational spectroscopic studies of tetranuclear iron clusters bearing terminal iron(iii)-oxido/hydroxido moieties.

Fe nuclear resonance vibrational spectroscopy (NRVS) has been applied to study a series of tetranuclear iron ([Fe]) clusters based on a multidentate ligand platform (L) anchored by a 1,3,5-triarylbenzene linker and pyrazolate or (butylamino)pyrazolate ligand (PzNH Bu). These clusters bear a terminal Fe(iii)-O/OH moiety at the apical position and three additional iron centers forming the basal positions. The three basal irons are connected with the apical iron center a μ-oxido ligand.

Driver Situation Awareness for Regaining Control from Conditionally Automated Vehicles: A Systematic Review of Empirical Studies.

Objective: An up-to-date and thorough literature review is needed to identify factors that influence driver situation awareness (SA) during control transitions in conditionally automated vehicles (AV). This review also aims to ascertain SA components required for takeovers, aiding in the design and evaluation of human-vehicle interfaces (HVIs) and the selection of SA assessment methodologies.

Background: Conditionally AVs alleviate the need for continuous road monitoring by drivers yet necessitate their reengagement during control transitions.

MEMS-based meta-emitter with actively tunable radiation power characteristic.

We propose a meta-emitter based on micro-electro-mechanical system (MEMS) technology. The main structure of the meta-emitter unit cell is composed of four symmetrically split crosses of Au and SiO bilayer cantilevers. By changing the size of the cantilevers, this MEMS-based meta-emitter can realize the tunable perfect absorption, and the absorption spectrum is within the longwave infrared (LWIR) wavelength from 8.

Searching and reporting in Campbell Collaboration systematic reviews: A systematic assessment of current methods.

The search methods used in systematic reviews provide the foundation for establishing the body of literature from which conclusions are drawn and recommendations made. Searches should aim to be comprehensive and reporting of search methods should be transparent and reproducible. Campbell Collaboration systematic reviews strive to adhere to the best methodological guidance available for this type of searching.

Stochastic lattice-based porous implant design for improving the stress transfer in unicompartmental knee arthroplasty.

Background: Unicompartmental knee arthroplasty (UKA) has been proved to be a successful treatment for osteoarthritis patients. However, the stress shielding caused by mismatch in mechanical properties between human bones and artificial implants remains as a challenging issue. This study aimed to properly design a bionic porous tibial implant and evaluate its biomechanical effect in reconstructing stress transfer pathway after UKA surgery.

Microelectromechanical System-Based Reconfigurable Terahertz Metamaterial for Polarization Filter, Switch, and Logic Modulator Applications.

The terahertz (THz) metamaterials integrated with microelectromechanical systems (MEMS) have led to the realization of dynamic control in amplitude, phase, polarization, and spin angular momentum of the THz wave. In this study, we demonstrate an MEMS-based reconfigurable THz metamaterial (RTM) composed of a split ring resonator (SRR) for real-time modulation of THz wave. By gradually increasing the polarization angle of the incident THz wave, the resonant frequency of SRR switches from 0.

The Central Sensitization Inventory Measures Thoughts and Emotions.

To determine if the Central Sensitization Inventory questionnaire (CSI) functions as a mental health measure among a cross-section of people seeking musculoskeletal specialty care, we asked: (1) What is the association of CSI total score and item groupings identified in factor analysis with mental health measures? and (2) What is the association between specific CSI items that represent each factor well and specific mental health measures? One hundred and fifty-seven adults seeking specialty care for musculoskeletal symptoms completed the CSI, a measure of catastrophic thinking, and 3 measures of distress (symptoms of health anxiety, general anxiety, and depression). Exploratory factor analysis was used to identify item groupings. Exploratory factor analysis identified 4 item groupings (factors): (1) thoughts and feelings (mental health), accounting for 52% of the variation in the CSI, (2) urinary and visual symptoms (15%) (3) body aches (10%), and (4) jaw pain (8.

Variation in Interpretation of Provocative Tests for Carpal Tunnel Syndrome.

Purpose: We studied variation in interpretation of specific symptoms during clinical tests for carpal tunnel syndrome to estimate the degree to which surgeons consider pain without paresthesia characteristic of median neuropathy.

Methods: We invited all upper-extremity surgeon members of the Science of Variation Group to complete a scenario-based experiment. Surgeons read 5-10 clinical vignettes of patients with variation in patient demographics and random variation in symptoms and signs as follows: primary symptoms (nighttime numbness and tingling, constant numbness and loss of sensibility, pain with activity), symptoms elicited by a provocative test (Phalen, Durkan, or Tinel) (tingling, pain), and location of symptoms elicited by the provocative test (index and middle fingers, thumb and index fingers, little and ring fingers, entire hand).