With the rapid advancements in computer technology and bioinformatics, the prediction of protein-ligand binding sites has ...

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

In March, a paper in the Journal of the American Chemical Society sparked a heated Twitter debate on the value of machine learning for predicting optimal reaction pathways in synthetic chemistry. The ...

The process of discovering and designing new chemicals has always been arduous—Sijia Dong wants to change that. As an ...

In this video, the Microsoft Quantum Team describes how Quantum computers have the potential to solve the world’s hardest computational problems and alter the economic, industrial, academic, and ...

Current and former researchers with the Engineer Research and Development Center celebrated the publication of their fourth book in a series on computational chemistry this month. The editors tapped ...

A new computational method now makes it possible to calculate the forces between large molecules with unprecedented accuracy.

IBM unveiled IBM Quantum Nighthawk, which the company said is its most advanced quantum processor. The company also - Read ...

We’re looking for highly motivated Ph.D.’s to fill two new postdoctoral associate positions in computational chemistry and who are interested in exploring conformational equilibrium of protein ...