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 ...

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 ...

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 ...

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 ...

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

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 ...

Researchers at Rice University and Oak Ridge National Laboratory have unveiled a physics-based model of magnetic resonance relaxation that bridges molecular-scale dynamics with macroscopic magnetic ...

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, ...