The objective of Molecular Dynamics (MD) simulations is to determine the shape of a molecule in a given biomolecular environment. These simulations are very demanding computationa...
Non-uniform memory architectures with cache coherence (ccNUMA) are becoming increasingly common, not just for large-scale high performance platforms but also in the context of mul...
Wavefront algorithms, such as the Smith-Waterman algorithm, are commonly used in bioinformatics for exact local and global sequence alignment. These algorithms are highly computat...
We present a de novo hierarchical simulation framework for first-principles based predictive simulations of materials and their validation on high-end parallel supercomputers and ...
Aiichiro Nakano, Rajiv K. Kalia, Ken-ichi Nomura, ...
Adaptive mesh refinement (AMR) is a powerful technique that reduces the resources necessary to solve otherwise intractable problems in computational science. The AMR strategy solv...
Michael L. Welcome, Charles A. Rendleman, Leonid O...