59 search results - page 8 / 12 » Computing Molecular Potential Energy Surface with DIET |
99
Voted
ERSA
2007
15 years 3 months ago
2007
Molecular Dynamics simulations have become an interesting target for acceleration using Field-Programmable Gate Arrays (FPGA). Still to be attempted completely in FPGA hardware is...
171
Voted
CCE
2011
14 years 8 months ago
2011
The robustness of a system is a property that pervades all aspects of Nature. The ability of a system to adapt itself to perturbations due to internal and external agents, to agin...
87
Voted
JCC
2010
15 years 8 days ago
2010
: The electron and proton transfer in phenol-imidazole-base systems (base 5 NH2 2 or OH2 ) were investigated by density-functional theory calculations. In particular, the role of b...
92
Voted
STOC
2003
ACM
16 years 2 months ago
2003
ACM
In this paper we establish a topological similarity between two apparently different shape constructors from a set of points. Shape constructors are geometric structures that tran...
141
click to vote
ISMB
1996
15 years 3 months ago
1996
The native conformation of a protein, in a given environment, is determined entirely by the various interatomic interactions dictated by the amino acid sequence (1-3). We describe...