SMU Ph.D. student Juliana Antonio's quantum chemistry research reveals how to fine-tune proteins for biotechnology ...

The Willow processor runs the first verifiable algorithm with real-world applications, marking a shift from theory to ...

Researchers are finding ways to speed up the pace of computational chemistry through cloud computing. (Illustration by Nathan Johnson / Pacific Northwest National Laboratory) A team led by researchers ...

The partnership combines ACD/Labs' predictive modeling expertise with Covestro's AI tool, providing chemists with advanced solvent selection guidance. ACD/Labs and Covestro have launched an AI-powered ...

The speed and agility of cloud computing opens doors to completing advanced computational chemistry workflows in days instead of months. Some computing challenges are so big that it's necessary to go ...

Computational chemistry encompasses the simulation and theoretical modelling of chemical systems, providing insights into reaction dynamics, electronic structure, and molecular interactions. Density ...

Computational chemistry has evolved into a cornerstone of modern chemical research, bridging stringent quantum mechanical principles with practical numerical simulations to predict and elucidate ...

Advanced computational software is streamlining quantum chemistry research by automating many of the processes of running molecular simulations. The complicated design of these software packages, ...

Kinases are crucial to many signaling pathways, and when they don't work properly, the consequences can lead to problems, including cancer, immune diseases, and neurological disorders. But there are ...

The pH, or the acidity or alkalinity of an environment, has long been known to affect how efficiently catalysts drive key ...

J. Gao, X. Xia, "A priori evaluation of aqueouspolarization effects through Monte-Carlo QM-MMsimulations," Science, 258:631-5, 1992. Jiali Gao (Department of Chemistry, State University of New York, ...