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 ...

Molecular kinetic modeling in petroleum processing represents a critical advancement in understanding the intricate reaction mechanisms at the molecular level, thereby enhancing process optimisation ...

A recent study carried out my a group from MIT has introduced MDGen, a generative modeling approach for molecular dynamics ...

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 ...

Organic light-emitting diodes (OLEDs) have become a cornerstone in display and lighting technologies, driving the demand for efficient organic thermally activated delayed fluorescence (TADF) materials ...

Genesis’ proprietary foundation model – Pearl – outperforms frontier models, including AlphaFold 3, on key benchmarks that predict utility in real-world drug discovery Pearl’s performance improved ...

Juan Casado Cordón, Professor of Physical Chemistry at the University of Malaga, considers graphene—an infinite layer of carbon atoms—as one of the greatest discoveries of the last 20 years due to its ...

Pfizer has added another chapter to its long-running drug discovery collaboration with Chinese tech startup XtalPi, this time upgrading their molecular modeling work. The aim is to help “grasp ...

A new open-source model of brain metabolism, developed by scientists at École Polytechnique Fédérale de Lausanne (EPFL), has shown how altering key chemicals could restore aged cells to their youthful ...

Uncovering mechanisms regulating immune system responses is key to strengthening and redirecting them whenever necessary in cancer and infections as well as understanding autoimmune diseases. However, ...

Design what’s next. From targeted drug delivery to climate-resilient plants, the power to shape the future relies on the ability to design and evaluate at the molecular level. Our interdisciplinary ...