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 ...

A team of physicists has developed a groundbreaking method for detecting congestive heart failure with greater ease and precision than previously thought possible. This multidisciplinary study, ...

New research represents a notable step forward in designing enzymes from scratch. With their approach, the authors designed an enzyme that uses a covalent intermediate to catalyze a two-step reaction, ...

In this interview, we learn about the development of AxioParse, a computational framework designed to streamline microbial ...

Computational chemistry has its roots in the early attempts by theoretical physicists, beginning in 1928, to solve the Schrödinger equation (see Box 2.1) using hand-cranked calculating machines. These ...

Computational modelling, machine learning, and broader artificial (AI) intelligence approaches are now key approaches used to understanding and predicting ...

Researchers at the University of Pennsylvania have introduced 'Mollifier Layers,' an AI-based mathematical approach to solve inverse partial differential equations more reliably and with less ...

Through an interdisciplinary programme of lectures, this course provides students, young researchers, and young professionals with critical skills and tools in areas such as mathematical techniques ...