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» Determining equilibrium constants for dimerization reactions...
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JCC
2011
87views more  JCC 2011»
12 years 11 months ago
Determining equilibrium constants for dimerization reactions from molecular dynamics simulations
Abstract: With today’s available computer power, free energy calculations from equilibrium molecular dynamics simulations “via counting” become feasible for an increasing num...
Djurre H. De Jong, Lars V. Schäfer, Alex H. D...
ICCSA
2004
Springer
13 years 10 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
ATAL
2003
Springer
13 years 10 months ago
A multi-agent system for the quantitative simulation of biological networks
We apply the multi-agent system (MAS) platform to the task of biological network simulation. In this paper, we describe the simulation of signal transduction (ST) networks using t...
Salim Khan, Ravi Makkena, Foster McGeary, Keith S....
JCNS
1998
139views more  JCNS 1998»
13 years 4 months ago
Competitive Calcium Binding: Implications for Dendritic Calcium Signaling
Action potentials evoke calcium transients in dendrites of neocortical pyramidal neurons with time constants of <100 ms at physiological temperature. This time period may not be...
Henry Markram, Arnd Roth, Fritjof Helmchen
BMCBI
2006
127views more  BMCBI 2006»
13 years 4 months ago
On the attenuation and amplification of molecular noise in genetic regulatory networks
Background: Noise has many important roles in cellular genetic regulatory functions at the nanomolar scale. At present, no good theory exists for identifying all possible mechanis...
Bor-Sen Chen, Yu-Chao Wang