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BMCBI
2006
179views more  BMCBI 2006»
13 years 5 months ago
Multiscale Hy3S: Hybrid stochastic simulation for supercomputers
Background: Stochastic simulation has become a useful tool to both study natural biological systems and design new synthetic ones. By capturing the intrinsic molecular fluctuation...
Howard Salis, Vassilios Sotiropoulos, Yiannis N. K...
BMCBI
2006
159views more  BMCBI 2006»
13 years 5 months ago
MultiSeq: unifying sequence and structure data for evolutionary analysis
Background: Since the publication of the first draft of the human genome in 2000, bioinformatic data have been accumulating at an overwhelming pace. Currently, more than 3 million...
Elijah Roberts, John Eargle, Dan Wright, Zaida Lut...
IJHPCA
2008
131views more  IJHPCA 2008»
13 years 5 months ago
De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers
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 ...
Aiichiro Nakano, Rajiv K. Kalia, Ken-ichi Nomura, ...
JCC
2008
88views more  JCC 2008»
13 years 5 months ago
A self-organizing algorithm for molecular alignment and pharmacophore development
Abstract: We present a method for simultaneous three-dimensional (3D) structure generation and pharmacophorebased alignment using a self-organizing algorithm called Stochastic Prox...
Deepak Bandyopadhyay, Dimitris K. Agrafiotis
SIAMSC
2008
131views more  SIAMSC 2008»
13 years 5 months ago
Fast Monte Carlo Simulation Methods for Biological Reaction-Diffusion Systems in Solution and on Surfaces
Many important physiological processes operate at time and space scales far beyond those accessible to atom-realistic simulations, and yet discrete stochastic rather than continuum...
Rex A. Kerr, Thomas M. Bartol, Boris Kaminsky, Mar...