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ECCB
2002
IEEE
15 years 5 months ago
Stochastic roadmap simulation for the study of ligand-protein interactions
The dynamics of ligand-protein interactions are necessary to understand for the design of novel therapeutic agents. In this paper, we establish the use of Stochastic Roadmap Simul...
Mehmet Serkan Apaydin, Carlos Guestrin, Chris Varm...
ICCSA
2004
Springer
15 years 6 months ago
Molecular Simulation of Reaction and Adsorption in Nanochemical Devices: Increase of Reaction Conversion by Separation of a Prod
We present a novel simulation tool to study fluid mixtures that are simultaneously chemically reacting and adsorbing within a molecularly porous material. The method is a combinat...
William R. Smith, Martin Lísal
BMCBI
2008
146views more  BMCBI 2008»
15 years 25 days ago
Can molecular dynamics simulations help in discriminating correct from erroneous protein 3D models?
Background: Recent approaches for predicting the three-dimensional (3D) structure of proteins such as de novo or fold recognition methods mostly rely on simplified energy potentia...
Jean-François Taly, Antoine Marin, Jean-Fra...
88
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IJBIS
2010
82views more  IJBIS 2010»
14 years 10 months ago
Simulation discounted cash flow valuation for internet companies
Discounted cash flow (DCF) is the most accepted approach for company valuation. It is well grounded in theory and practice. However, the DCF approach, which is commonly used for t...
Maged Ali, Ramzi El-Haddadeh, Tillal Eldabi, Ebrah...
MMAS
2011
Springer
14 years 7 months ago
Scalable Bayesian Reduced-Order Models for Simulating High-Dimensional Multiscale Dynamical Systems
While existing mathematical descriptions can accurately account for phenomena at microscopic scales (e.g. molecular dynamics), these are often high-dimensional, stochastic and thei...
Phaedon-Stelios Koutsourelakis, Elias Bilionis