Search results for " Free energy"
showing 7 items of 137 documents
Virtual screening : development of a novel structure-based method
2013
MAPPING THE FREE ENERGY LANDSCAPE OF CO DIFFUSION IN MYOGLOBIN
2008
Ricostruzione del panorama di energia libera per il processo di diffusione del CO all'interno della mioglobina IES08, Maggio 08.
2008
Computational studies of biomolecular screening and interactions
2015
VAPOR-LIQUID EQUILIBRIUM CALCULATIONS USING THE TOPOLOGICAL TREATMENT OF MIXTURES.
1983
The Topological Treatment of mixtures is applied to several kinds of binary mixtures to obtain VLE diagrams. The excess Gibbs free energy, gE, is calculated as the product of a topological vector and an information vector. The pure compound topological description were obtained following the DARC system rules. A weighting function was introduced to obtain the topological description of a mixture. The information vector is calculated from experimental data. It is shown that for binary mixtures alcohol-alkane, the components of this vector varies linearly with the average number of carbon atoms of chemical compounds. This relationship allows prediction of the VLE diagram for any other system …
Parallel Genetic Solution for Multiobjective MDO
1997
Publisher Summary This chapter reviews a multiobjective, multidisciplinary design optimization of two-dimensional airfoil designs. The control points on leading and trailing edges remain fixed, and the y-coordinates of the other control points are allowed to change during the optimization process. The grid for the Euler solver depends continuously and smoothly on the design parameters. The number of nodes and elements in the mesh might vary according to design because the meshes for the Helmholtz solver are done using the local fitting. The computations are made on an IBM SP2 parallel computer using high-performance switch and the MPICH message-passing library. As gradients are not required…