In a world made of atoms, computer simulations of molecular systems such as proteins in water play an enormous role in science. Software packages for molecular simulation have been developed for ...

More than 20% of the workload on the world's 500 fastest supercomputers is spent simulating how atoms and molecules move—with applications ranging from material design to identifying drug interactions ...

A graphics supercomputer that for the first time combines high-speed computation, three-dimensional graphics, and molecular modeling and simulation software in a single interactive system was ...

Siemens announces that it has signed an agreement to acquire Culgi, a computational chemistry software company with a focus on multiscale simulations in the process industries. Culgi will join Siemens ...