Research on electronic devices and materials is currently driven by both the slowing down
of transistor scaling and the exponential growth of computing needs, which make present …

The unprecedented size of the human population, along with its associated economic
activities, has an ever‐increasing impact on global environments. Across the world …

The unbinding pathway of a protein complex can vary significantly depending on
biochemical and mechanical factors. Under mechanical stress, a complex may dissociate …

We introduce a new heterogeneous CPU+ GPU-enhanced DFTB approach for the routine
and efficient simulation of large chemical and biological systems. Compared to …

We present SEEKR2 (simulation-enabled estimation of kinetic rates version 2)─ the latest
iteration in the family of SEEKR programs for using multiscale simulation methods to …

Accurate and efficient computational predictions of ligand binding kinetics can be useful to
inform drug discovery campaigns, particularly in the screening and lead optimization …

Highlights•Drug binding is inherently multiscale as it occurs over a broad range of length
and time scales.•Multiscale simulation methods combine molecular descriptions to access …

Over a century ago, physicists started broadly relying on theoretical models to guide new
experiments. Soon thereafter, chemists began doing the same. Now, biological research …

Because most proteins have buried active sites, protein tunnels or channels play a crucial
role in the transport of small molecules into buried cavities for enzymatic catalysis. Tunnels …

We present the first application of field programmable gate arrays (FPGAs) as new,
customizable hardware architectures for carrying out fast and energy-efficient quantum …