The COVID-19 pandemic was an all-hands-on-deck event for scientists. Researchers of all stripes looked for ways they could help treat or stop the spread of the SARS-CoV-2 virus, and computational ...

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 ...

Conceptual illustration of transition state searches. Points along the reaction path (often called images, metaphorically represented by person) are incrementally updated to find a transition state ...

The new method can determine crystal structures underlying experimental data thus far difficult to analyze. A joint research team led by Yuuki Kubo and Shiji Tsuneyuki of the University of Tokyo has ...

Researchers at Karolinska Institutet have developed a computational method capable of simulating the movements of some of the cell’s largest protein complexes. Large protein machines in the body carry ...

Researchers from Turku Bioscience Centre at the University of Turku, Finland, have developed a new computational method to interpret complex single-cell data. The method helps researchers identify and ...