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

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 ...

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 ...

Tropical disease drug discovery is an interdisciplinary field at the intersection of medicinal chemistry, computational biology, and global health. Despite ...

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 ...

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 ...

Beauty R&D is shifting toward “materials intelligence,” using AI and atom-level simulation to model ingredient interactions, cut trial-and-error, reduce waste, and speed the development of safer, ...

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, ...