CryptoBench: Cryptic protein-ligand binding sites dataset and benchmark.

Motivation: Structure-based methods for detecting protein-ligand binding sites play a crucial role in various domains, from fundamental research to biomedical applications. However, current prediction methodologies often rely on holo (ligand-bound) protein conformations for training and evaluation, overlooking the significance of the apo (ligand-free) states. This oversight is particularly problematic in the case of cryptic binding sites (CBSs) where holo-based assessment yields unrealistic performance expectations.

The effect of mixed termination composition in Sc, Ti, and V-based MXenes.

In this study, we investigate the effect of mixed surface terminations (F, O, OH) on the properties of MC MXenes (M = Sc, Ti, V). We explore how different compositions and patterns of terminal groups affect the stability and electronic properties of these 2D materials. The bond dissociation energies and cohesion energies show a clear preference for F-terminations in ScC, while Ti- and V-based MXenes prefer O-terminations.

Is speech function lateralised in the basal ganglia? Evidence from de novo Parkinson's disease.

Background: Research on the possible influence of lateralised basal ganglia dysfunction on speech in Parkinson's disease is scarce. This study aimed to compare speech in de-novo, drug-naive patients with Parkinson's disease (PD) with asymmetric nigral dopaminergic dysfunction, predominantly in either the right or left hemisphere.

Methods: Acoustic analyses of reading passages were performed.

Smartphone Voice Calls Provide Early Biomarkers of Parkinsonism in Rapid Eye Movement Sleep Behavior Disorder.

Background: Speech dysfunction represents one of the initial motor manifestations to develop in Parkinson's disease (PD) and is measurable through smartphone.

Objective: The aim was to develop a fully automated and noise-resistant smartphone-based system that can unobtrusively screen for prodromal parkinsonian speech disorder in subjects with isolated rapid eye movement sleep behavior disorder (iRBD) in a real-world scenario.

Methods: This cross-sectional study assessed regular, everyday voice call data from individuals with iRBD compared to early PD patients and healthy controls via a developed smartphone application.