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 ...

When you hear the term computer simulation, the first thing that pops into your mind is the bright, colorful graphics that ...

On Oct. 8, 2025 the Department of Materials Science and Engineering hosted Yifei Mo for a seminar titled “Computation ...

Virtual screening methods fall broadly into two categories: ligand- and structure-based. Ligand-based virtual screening doesn’t require a target protein structure, Instead, it leverages known active ...

High-speed atomic force microscopy (HS-AFM) is the only experimental technique to directly watch proteins in dynamic action.

The process of updating deep learning/AI models when they face new tasks or must accommodate changes in data can have significant costs in terms of computational resources and energy consumption.

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

Through cutting-edge methods and advanced artificial intelligence analysis, UNC Charlotte researchers leading a ...

Recent advancements in space-time computation are revolutionizing the fields of science and medicine. Engineers from Rice University and Waseda University have made a breakthrough in this area, which ...