Ultra‑robust machine‑learning models run stable molecular simulations at extreme temperatures

Researchers at The University of Manchester have created a physics‑informed machine‑learning model that can run molecular ...
Nature

Computational Chemistry and Molecular Modeling

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 ...
Nature

Virtual Reality and Augmented Reality in Molecular Visualization and Interactive Modeling

Recent advances in virtual reality (VR) and augmented reality (AR) have introduced transformative approaches to molecular visualisation and interactive modelling. These immersive technologies allow ...

Supercomputer simulations map spliceosome motions in a two-million-atom human cell model

A new study from the Italian Institute of Technology (IIT), in collaboration with Uppsala University (Sweden) and AstraZeneca, shows how computational chemistry and supercomputers can help scientists ...
GEN

Computer Model of Age-Related Changes in Brain Metabolism Could Point to Rejuvenating Strategies

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 ...
Morning Overview on MSN

AI model reconstructs molecules from Coulomb explosion fragments

Researchers at the Department of Energy’s SLAC National Accelerator Laboratory have built a generative AI model that ...
News Medical

Optibrium widens access to industry-leading docking method

Optibrium, a leading developer of software and AI solutions for molecular design today announced the introduction of a new PyMOL Graphical User Interface (GUI) for Surflex-Dock, its industry-leading ...