Journal of chemical theory and computation
Jul 22, 2025
Accurate modeling of protein-protein complex structures is essential for understanding biological mechanisms. Hydrogen-deuterium exchange (HDX) experiments provide valuable insights into binding interfaces. Incorporating HDX data into protein complex...
BACKGROUND AND AIMS: Classification and risk stratification in aortic (AR), mitral (MR), and tricuspid regurgitation (TR) remains a significant clinical challenge. This study aimed to develop an artificial intelligence (AI) system to assess valvular ...
RNA modifications play a crucial role in various cellular functions. Here, we present ModiDeC, a deep-learning-based classifier able to identify and distinguish multiple RNA modifications (N6-methyladenosine, inosine, pseudouridine, 2'-O-methylguanos...
High-speed atomic force microscopy (HSAFM) can produce thousands of topographic, nanoscale images over a small area. One emerging application of this technique is the detection and sizing of single DNA molecules derived from biological experiments an...
Safe deployment of auto-contouring models requires the inclusion of automated quality assurance (QA). One such approach is to use two independent auto-contouring models and compare them geometrically for acceptability. This is not effective because g...
Drug-target interaction prediction serves as a crucial component in accelerating drug discovery. To overcome current limitations in deep learning approaches, specifically the inadequate representation of local features and insufficient modeling of dr...
MS/MS-based untargeted metabolomics generates complex data, but pathway enrichment analysis is constrained by the low annotation rates of metabolic features. Here, we propose MS2MP, a novel deep learning-based framework for KEGG pathway prediction di...
Low-dose computed tomography (LDCT) denoising plays an important role in medical imaging for reducing the radiation dose to patients. Recently, various data-driven and diffusion-based deep learning (DL) methods have been developed and shown promising...
Fast and accurate organ-at-risk (OAR) and gross tumor volume (GTV) contour propagation methods are needed to improve the efficiency of magnetic resonance (MR) imaging-guided radiotherapy. We trained deformable image registration networks to accuratel...
White matter hyperintensity (WMH) is a primary manifestation of small vessel disease (SVD), leading to vascular cognitive impairment and other disorders. Accurate WMH quantification is vital for diagnosis and prognosis, but current automatic segmenta...
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