Molecular machine learning (ML) underpins critical workflows in drug discovery, material science, and catalyst optimization ...

In a collaborative effort, researchers at the University of Amsterdam and the HFML-FELIX institute in Nijmegen have been able ...

Imidazoles and triazoles are essential chemical compounds used in many medicines, including drugs used to defeat various ...

Newly revealed schemes unlock faster, more accurate quantum chemistry simulations on classical computers, challenging ...

Quantum computers can handle ... to a single atom when it encounters a geometric structure called a conical intersection, which are common in chemical reactions like photosynthesis.

Krzysztof Szalewicz, an expert in molecular behavior, and graduate student Rahul Nikhar explained a promising new approach to predicting the structure of crystals that ... energy can be computed using ...

Microsoft launched Azure Quantum Elements ... method used across a variety of molecular simulations that helps researchers to simulate and study the electronic structure of atoms, molecules ...

Molecular simulations ... three-dimensional folded structure. Misfolded proteins cause diseases like cystic fibrosis and ALS, making them prime candidates for quantum simulations in drug development.

and perform final refinement of the structure with classical molecular mechanics force fields. The project shows one of the ways that problems can be deconstructed into parts, with quantum ...

We have been leveraging AI protein structure prediction tools ... of laboratories focused on proteomics. Quantum-Si’s platform leverages single-molecule sequencing technology, with applications ...