Although protein-RNA interactions are crucial for many biological processes, predicting their binding free energies (ΔG) is a challenging task due to limited available experimental data and the complexity of these interactions. To address this issue,...
Journal of computer-aided molecular design
Jan 12, 2026
The integration of artificial intelligence (AI) with molecular modeling offers new opportunities to accelerate therapeutic discovery. In this study, we developed an AI-driven generative pipeline combining deep reinforcement learning (DRL), generative...
CONTEXT: The extensive conformational space of flexible molecules poses a significant challenge for predicting chemical reactivity through quantum chemical methods. For curcumin, whose keto-enol tautomerization is crucial to its biological activity a...
Antibody transistor biosensors show promise for early Alzheimer's disease (AD) diagnosis due to their single molecule detection capability. However, the random attachment of a payload to antigen-binding fragments (Fab) during biosensor preparation ca...
Journal of chemical information and modeling
Dec 31, 2025
Machine-learned interatomic models represent a significant advancement in simulation methods, extending the predictive ability of first-principles methods to previously inaccessible length and time scales. However, the data-driven nature of these mod...
Journal of chemical information and modeling
Dec 30, 2025
The ability of proteins to adopt multiple conformations is fundamental to their biological function. With the advent of AlphaFold, machine learning (ML)-based methods have extended their capabilities to more broadly sample this intrinsic conformation...
ConspectusEnhanced-sampling techniques employed in free-energy calculations overcome the limitations of brute-force molecular dynamics (MD) and are widely used to interrogate complex biological and chemical systems at atomic resolution. Depending on ...
Journal of the American Society for Mass Spectrometry
Dec 21, 2025
Recent advances in ion mobility spectrometry have enabled the measurement of rotationally averaged collisional cross-sectional area (CCS) for millions of peptides as part of routine proteomic mass spectrometry workflows. One of the most striking find...
Chordoma is an unique and aggressive bone malignancy along with limited therapeutic options, largely due to the undruggable nature of the TBXT oncoprotein. In this study, we employed an AI-assisted drug discovery approach to optimize β-sitosterol fro...
Biochemical and biophysical research communications
Dec 16, 2025
BACKGROUND: Multiple sclerosis (MS) and psoriasis are both immune-mediated inflammatory diseases. Previous studies have reported comorbidity between MS and psoriasis, but the underlying mechanisms remain unclear. This study aims to elucidate the shar...
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