A computational method for finding transition states in chemical reactions, greatly reducing computational costs with high reliability, has been devised. Compared to the most widely used existing ...

Determining whether a drug candidate has sufficient affinity to its target is a critical part of drug development. A purely physics-based computational method was developed that uses non-equilibrium ...

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 ...

A puzzle in theoretical chemistry has been solved at TU Wien: A new computational method now makes it possible to calculate the forces between large molecules with unprecedented accuracy. Why can ...

Alternative polyadenylation (APA) and alternative splicing (AS) are essential post-transcriptional mechanisms that enhance transcriptome diversity and regulate gene expression across various ...