59 search results - page 5 / 12 » Computing Molecular Potential Energy Surface with DIET |
SMA
2009
ACM
14 years 2 months ago
2009
ACM
Electrostatic interactions play a significant role in determining the binding affinity of molecules and drugs. While significant effort has been devoted to the accurate computat...
JCC
2006
13 years 8 months ago
2006
: 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...
ICCS
2007
Springer
14 years 2 months ago
2007
Springer
Abstract. We extend the hyperdynamics method developed for lowdimensional energy-dominated systems, to simulate slow dynamics in more general atomistic systems. We show that a few ...
ISBI
2004
IEEE
14 years 9 months ago
2004
IEEE
High energy traumatic impact of the craniofacial skeleton is an inevitable consequence of today's fast paced society. The work presented in this paper leverages recent advanc...
FSTTCS
1998
Springer
14 years 19 days ago
1998
Springer
Molecular Computation (MC) is massively parallel computation where data is stored and processed within objects of molecular size. Biomolecular Computation (BMC) is MC using biotec...