— This paper presents Salsa, a novel, decentralized and asynchronous realization of the “replica exchange” algorithm for simulating the structure, function, folding, and dyna...
Li Zhang, Manish Parashar, Emilio Gallicchio, Rona...
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...
Molecular Dynamics applications enhance our understanding of biological phenomena through bio-molecular simulations. Large-scale parallelization of MD simulations is challenging b...
— The ability to use a visualisation tool to steer large simulations provides innovative and novel usage scenarios, eg the ability to use new algorithms for the computation of fr...
Matt J. Harvey, Shantenu Jha, Mary-Ann Thyveetil, ...
One application of VRML is visualisation of scientific data. Using VRML results of simulations and other scientific endeavours can be published on the web with all the advantage...