Virtual screening methods fall broadly into two categories: ligand- and structure-based. Ligand-based virtual screening doesn’t require a target protein structure, Instead, it leverages known active ...
AI in Computer-Aided Synthesis Planning Market reached USD 2.13 bn in 2024 and is expected to grow rapidly to USD 68.06 bn by ...
The proof-of-concept could pave the way for a new class of AI debuggers, making language models more reliable for business-critical applications.
Mathematics is deemed to be beyond figures. It is described as the foundation of resilience in society.
Crystal structure prediction (CSP) of organic molecules is a critical task, especially in pharmaceuticals and materials ...
The field of computational materials science has been profoundly transformed by integrating deep learning and other machine learning methodologies. These sophisticated data-driven approaches have ...
Discover how food and beverage innovators are transforming product and packaging development with digital tools that unite ...
SandboxAQ (Palo Alto, Calif.) today announced the release of AQCat25-EV2, a novel quantitative AI model trained on the AQCat25 dataset, representing an ...
A new computational method now makes it possible to calculate the forces between large molecules with unprecedented accuracy.
A University of Tokyo team has turned organic molecules into nanodiamonds using electron beams, overturning decades of assumptions about beam damage. Their discovery could transform materials science ...
Computational Nanoscience in the Quantum and AI Era: Integrating Biomolecular and Materials Modeling
The past decade has witnessed remarkable advances in computational power, algorithms, and theoretical methods, enabling accurate modeling and prediction of ...
High-speed atomic force microscopy (HS-AFM) is the only experimental technique to directly watch proteins in dynamic action.
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