A new AI model, React-OT, could revolutionise computational chemistry by predicting transition states with remarkable ...

underscoring the reliability and accuracy of the underlying models. Another case focused on enhanced Molecular Dynamics (MD) and Free Energy Perturbation (FEP), illustrating how the team overcame ...

Open Molecules 2025, an unprecedented dataset of molecular simulations, was released to the scientific community, paving the ...

A study published in the Journal of Medicinal Chemistry presents a new family of candidate compounds for the treatment of ...

Young entrepreneurs and scientists are using advanced technologies including AI to improve diagnostics and access to ...

Professor Matthew Gaunt from the University of Cambridge shares his thoughts on HTE and the role of automation and ...

Computational chemistry describes the use of computer ... Here, the authors introduce a pretrained deep protein language model that significantly reduces training time while maintaining or ...

AlphaEvolve finds new algorithms that outperform the best human-made solutions for data center management, chip design, and ...

SAS and Microsoft expand their AI partnership, launching decision-making tools and previewing quantum AI’s potential at SAS ...

Transforming engineering education in India with AI, practical sciences, digital fluency, and industry-aligned workshops for future engineers.

Meet “Zangenite,” a hollow crystal structure named in honor of the NYU graduate student who discovered it. Crystals, whether found in sugar, table salt, snowflakes, or diamonds, do not always grow in ...

A study published in the Journal of Medicinal Chemistry presents a new family of candidate compounds for the treatment of ...