63 search results - page 8 / 13 » Computing Expectation Values for Molecular Quantum Dynamics |
IJHPCA
2008
13 years 7 months ago
2008
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 ...
ISVD
2010
IEEE
13 years 5 months ago
2010
IEEE
An interesting property of the Voronoi tessellation is studied in the context of its application to the analysis of hydration shells in computer simulation of solutions. Namely the...
ISMB
1996
13 years 8 months ago
1996
For transmembrane proteins experimental determina-tion of three-dimensional structure is problematic. However, membrane proteins have important impact for molecular biology in gen...
MOBIHOC
2009
ACM
14 years 2 months ago
2009
ACM
Spectrum is a critical yet scarce resource and it has been shown that dynamic spectrum access can significantly improve spectrum utilization. To achieve this, it is important to ...
RECOMB
2007
Springer
14 years 7 months ago
2007
Springer
We present a technique for approximating the free energy of protein structures using Generalized Belief Propagation (GBP). The accuracy and utility of these estimates are then demo...