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» The Inference Based on Molecular Computing
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SIAMSC
2011
113views more  SIAMSC 2011»
13 years 4 months ago
An Efficient Higher-Order Fast Multipole Boundary Element Solution for Poisson-Boltzmann-Based Molecular Electrostatics
In order to compute polarization energy of biomolecules, we describe a boundary element approach to solving the linearized Poisson–Boltzmann equation. Our approach combines sever...
Chandrajit L. Bajaj, Shun-Chuan Albert Chen, Alexa...
ASAP
2009
IEEE
142views Hardware» more  ASAP 2009»
14 years 7 months ago
Parallel Discrete Event Simulation of Molecular Dynamics Through Event-Based Decomposition
—Molecular dynamics simulation based on discrete event simulation (DMD) is emerging as an alternative to time-step driven molecular dynamics (MD). DMD uses simplified discretize...
Martin C. Herbordt, Md. Ashfaquzzaman Khan, Tony D...
BMCBI
2008
218views more  BMCBI 2008»
13 years 10 months ago
LOSITAN: A workbench to detect molecular adaptation based on a Fst-outlier method
Background: Testing for selection is becoming one of the most important steps in the analysis of multilocus population genetics data sets. Existing applications are difficult to u...
Tiago Antao, Ana Lopes, Ricardo J. Lopes, Albano B...
COMPGEOM
2003
ACM
14 years 3 months ago
Molecular shape analysis based upon the morse-smale complex and the connolly function
Docking is the process by which two or several molecules form a complex. Docking involves the geometry of the molecular surfaces, as well as chemical and energetical consideration...
Frédéric Cazals, Frédé...
TCSB
2010
13 years 8 months ago
Modelling Self-assembly in BlenX
Abstract. The process through which disordered components spontaneously arrange themselves into patterns is called self-assembly. Molecular self-assembly describes the process by w...
Roberto Larcher, Corrado Priami, Alessandro Romane...