Atomic-scale molecular modeling and simulation are powerful tools for computational biology. However, constructing models with large, densely packed molecules, non-water solvents, or with combinations ...

While the concept of quantum computing has been discussed for more than 40 years, only recently have experiments indicated that a practical quantum computer may be possible. Recent developments in ...

Computational modeling and simulation of nanomaterials strongly complement physical experiments. They enable the prediction of characteristics and processes under conditions difficult to replicate or ...