Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

Computational chemistry and molecular modeling form the backbone of modern theoretical and applied chemical science. These fields utilise advanced quantum mechanical methods and simulation techniques ...

For more than 50 years, scientists have sought alternatives to silicon for building molecular electronics. The vision was ...

Open Molecules 2025, an unprecedented dataset of molecular simulations, has been released to the scientific community, paving the way for the development of machine learning tools that can accurately ...

COSMIC (molecular conformation space modeling in internal coordinates) can provide important insights into the 3D positioning and activity of molecules to help drive decisions about drug design. While ...

Researchers from the Massachusetts Institute of Technology (MIT) Jameel Clinic for Machine Learning in Health have announced the open-source release of Boltz-2, which now predicts molecular binding ...

There is more than one way to describe a water molecule, especially when communicating with a machine learning (ML) model, says chemist Robert DiStasio. You can feed the algorithm the molecule's ...

Template-assisted synthesis dramatically improves the yield of functionalized oligophenylene cages, report researchers from Japan. By using covalent templates to guide a six-fold Suzuki–Miyaura ...

This process is costly, time-consuming, and has a low success rate. KAIST researchers have developed an AI model that, using only information about the target protein, can design optimal drug ...

The Nobel Prize in chemistry was awarded Wednesday to a trio of researchers for their work in developing porous molecular structures that can be used in addressing major global challenges, including ...

Medicinal chemistry, also known as pharmaceutical chemistry, is a branch of chemistry focused on the development of new drugs and the improvement of existing ones. It is an interdisciplinary field ...