Abstract. Research domains that deal with complex molecular systems often employ computer-based thermodynamics simulations to study molecular interactions and investigate phenomena...
Sidharth Thakur, Syamal Tallury, Melissa A. Pasqui...
-- Carbon nanotubes (CNTs) and carbon nanotube field effect transistors (CNFETs) have demonstrated extraordinary properties and are widely accepted as the building blocks of next g...
We present an optimized parallelization scheme for molecular dynamics simulations of large biomolecular systems, implemented in the production-quality molecular dynamics program N...
Robert Brunner, James C. Phillips, Laxmikant V. Ka...
The bioactivity of a molecule strongly depends on its metastable conformational shapes and the transitions between these. Therefore, conformation analysis and visualization is a b...
Johannes Schmidt-Ehrenberg, Daniel Baum, Hans-Chri...
Abstract We discuss data production rates and their impact on the performance of scientific applications using parallel computers. On one hand, too high rates of data production c...
Terry W. Clark, L. Ridgway Scott, Stanislaw Wloked...