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...
: The major bottleneck of today's atomistic molecular dynamics (MD) simulations is that because of the enormous computational effort involved, only processes at nanoseconds to...
To achieve scalable parallel performance in Molecular Dynamics Simulation, we have modeled and implemented several dynamic spatial domain decomposition algorithms. The modeling is ...
Lars S. Nyland, Jan Prins, Ru Huai Yun, Jan Herman...
Abstract-- Technological advances have made FPGAs an attractive platform for the acceleration of complex scientific applications. These applications demand high performance and hig...
Molecular Dynamics applications enhance our understanding of biological phenomena through bio-molecular simulations. Large-scale parallelization of MD simulations is challenging b...