One computer scientist’s “stunning” proof is the first progress in 50 years on one of the most famous questions in computer ...

Molecular glues, tiny molecules that connect one protein to another, are promising targets for pharmaceutical research. By ...

Reactions that alter organic scaffolds by a single atom are already proving useful, but time will tell if they’ll ...

While AI-driven approaches tout increased speed and lower costs, commercial interests compromise scientific collaboration.

Plants produce a wide diversity of compounds. Broadly, these are separated into primary metabolites, which are necessary for ...

Analytical chemistry researchers at the University of Amsterdam's Van 't Hoff Institute for Molecular Sciences (HIMS) have ...

Objective Cluster science is a very important research field in computational chemistry, and the prediction of the lowest energy structure of B40 and B45 has always been a difficult problem. However, ...

The minima hopping algorithm (MHOP) to find global minima on potential energy surfaces is used for protein structure prediction. The energy surface of the protein is represented with an all-atom OPLS ...

Computational chemists have instead come up with different approximations of the exchange-correlation (XC) functional, the term in DFT equations that captures those interactions.

OTI Lumionics’ paper presents a method that allows for the rapid optimization of complex and deep quantum circuits for materials simulations. This enables hybrid quantum algorithms to efficiently ...

How the tetraphenylporphyrin (TPP) and its zinc(II) complexes (ZnTPP) photophysical properties (absorption energies, singlet–triplet energy gap and spin-orbit coupling contributions) can change due to ...