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 ...

New theoretical physics research introduces a simulation method of machine-learning-based effective Hamiltonian for super-large-scale atomic structures. This effective Hamiltonian method could ...

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 ...

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

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, ...

WASHINGTON — A new report from the National Academies of Sciences, Engineering, and Medicine examines how the U.S. Department of Energy could use foundation models for scientific research, and finds ...