Computer simulations are most often used as a guide so chemists can more efficiently work out the exact details of a general reaction idea they have in mind—much like a compass helps guide an explorer ...

Scientists have discovered that a known practice in information technology can also be applied to chemistry. Researchers found that to enhance the sampling in chemical simulations, all you need to do ...

Using the now-decommissioned Summit supercomputer, researchers at the Department of Energy's Oak Ridge National Laboratory ran the largest and most accurate molecular dynamics simulations yet of the ...

Opportunities and challenges in data-driven chemical engineering thermodynamics, statistical mechanics and molecular simulation are discussed, and new possibilities offered by machine learning in ...

Drug discovery starts with the identification of a “hit” compound that, following a long and expensive optimization process, evolves into a drug candidate. Bigger screening collections increase the ...

Few people would be overjoyed at the prospect of working in a computational facility at night. But in 1982, Monica Olvera de la Cruz was doing it with a smile on her face. Back then, she was a PhD ...

Reaction design framework proposed by computations leads to the discovery of a wealth of reactions, opening new paths for drug development. Computer simulations are most often used as a guide, so ...