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JCC
2006
103views more  JCC 2006»
13 years 7 months ago
Flooding in GROMACS: Accelerated barrier crossings in molecular dynamics
: 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...
Oliver F. Lange, Lars V. Schäfer, Helmut Grub...
BMCBI
2008
107views more  BMCBI 2008»
13 years 7 months ago
GPR17: Molecular modeling and dynamics studies of the 3-D structure and purinergic ligand binding features in comparison with P2
Background: GPR17 is a G-protein-coupled receptor located at intermediate phylogenetic position between two distinct receptor families: the P2Y and CysLT receptors for extracellul...
Chiara Parravicini, Graziella Ranghino, Maria P. A...
BMCBI
2006
155views more  BMCBI 2006»
13 years 7 months ago
CAVER: a new tool to explore routes from protein clefts, pockets and cavities
Background: The main aim of this study was to develop and implement an algorithm for the rapid, accurate and automated identification of paths leading from buried protein clefts, ...
Martin Petrek, Michal Otyepka, Pavel Banás,...
ICCD
2008
IEEE
119views Hardware» more  ICCD 2008»
14 years 4 months ago
Hierarchical simulation-based verification of Anton, a special-purpose parallel machine
—One of the major design verification challenges in the development of Anton, a massively parallel special-purpose machine for molecular dynamics, was to provide evidence that co...
John P. Grossman, John K. Salmon, Richard C. Ho, D...
BMCBI
2007
103views more  BMCBI 2007»
13 years 7 months ago
Dynamic simulation of regulatory networks using SQUAD
Background: The ambition of most molecular biologists is the understanding of the intricate network of molecular interactions that control biological systems. As scientists uncove...
Alessandro Di Cara, Abhishek Garg, Giovanni De Mic...