Minimization Of States
Mostrando 13-24 de 24 artigos, teses e dissertações.
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13. Evaluation of methods parametric and non parametric in the analysis of the efficiency of the milk production. / Avaliação de métodos paramétricos e não paramétricos na análise da eficiência da produção de leite.
The objective of the study is test the most applied methods in the analysis of the relative efficiency, purposing the comparation between a producer and a group of resembled producers, or a producer with the entire sample, as the stochastic frontiers (random border) case. The tested methods were the DEA (Data Envelopment Analysis), the stochastic frontier
Publicado em: 2003
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14. 1D SEISMIC INVERSION USING SIMULATED ANNEALING / A INVERSÃO SÍSMICA 1D USANDO O SIMULATED ANNEALING
The seismic inverse problem involves determining the subsurface physical properties from data sampled at Earth`s surface. A mathematical model of the response of the subsurface excited by a seismic source, having physical properties as parameters, provides a synthetic model for this response. This makes possible to compare sampled and synthetic data. The per
Publicado em: 1997
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15. Desenvolvimento de funções de base GTO : aplicação de metodo da coordenada geradora atraves da tecnica de discretização integral otimizada
A systematic approach to obtaining GTO basis sets from atomic calculations at the Hartree-Fock leveI, employing the principIes of the Generator Coordinate Method (GCM) and the Optimized Integral Discretization technique (OID) is proposed. The discussion is centered on the formulation of a finite discretized space of GTO functions. Special attention is paid t
Publicado em: 1992
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16. Top-down free-energy minimization on protein potential energy landscapes
The hierarchical properties of potential energy landscapes have been used to gain insight into thermodynamic and kinetic properties of protein ensembles. It also may be possible to use them to direct computational searches for thermodynamically stable macroscopic states, i.e., computational protein folding. To this end, we have developed a top-down sear
The National Academy of Sciences.
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17. Assessment of some problems associated with prediction of the three-dimensional structure of a protein from its amino-acid sequence.
It is shown that most present empirical prediction algorithms provide information about the conformational states of individual residues, but give little information about the three-dimensional structure of a protein. It is necessary to predict the conformational state of every residue before the resulting structure can serve as a starting conformation to co
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18. Introduction of short-range restrictions in a protein-folding algorithm involving a long-range geometrical restriction and short-, medium-, and long-range interactions
A protein-folding algorithm, based on short-range and geometrical long-range restrictions, is applied to bovine pancreatic trypsin inhibitor (BPTI). These restrictions are used to define a starting conformation, SI, by means of a space-filling model of the protein, whose energy is then minimized. The long-range restriction is the imposition of the native spa
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19. GEOMETRIC PROGRAMMING, CHEMICAL EQUILIBRIUM, AND THE ANTI-ENTROPY FUNCTION*
The culmination of this paper is the following duality principle of thermodynamics: maximum S = minimum S*. (1) The left side of relation (1) is the classical characterization of equilibrium. It says to maximize the entropy function S with respect to extensive variables which are subject to certain constraints. The right side of (1) is a new characterization
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20. Least effort and the origins of scaling in human language
The emergence of a complex language is one of the fundamental events of human evolution, and several remarkable features suggest the presence of fundamental principles of organization. These principles seem to be common to all languages. The best known is the so-called Zipf's law, which states that the frequency of a word decays as a (universal) power law of
The National Academy of Sciences.
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21. Enhanced visibility of hydrogen atoms by neutron crystallography on fully deuterated myoglobin
Although hydrogens comprise half of the atoms in a protein molecule and are of great importance chemically and structurally, direct visualization of them by using crystallography is difficult. Neutron crystallography is capable of directly revealing the position of hydrogens, but its use on unlabeled samples faces certain technical difficulties: the large in
The National Academy of Sciences.
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22. Calculation of protein conformation as an assembly of stable overlapping segments: application to bovine pancreatic trypsin inhibitor.
Conformations of bovine pancreatic trypsin inhibitor were calculated by assuming that the final structure as well as properly chosen overlapping segments thereof are simultaneously in low-energy (not necessarily the lowest-energy) conformational states. Therefore, the whole chain can be built up from building blocks whose conformations are determined primari
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23. Solvation, water permeation, and ionic selectivity of a putative model for the pore region of the voltage-gated sodium channel.
This paper describes a molecular dynamics and molecular mechanics study of the solvation and selectivity of the narrow pore and vestibule region of a model-built structure for the voltage-gated sodium channel. The particular structure used was one proposed by Guy and Durell. However, many of the features we saw would likely be shared with other possible mode
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24. The influence of salt on the structure and energetics of supercoiled DNA.
We present a detailed computational study of the influence of salt on the configurations, energies, and dynamics of supercoiled DNA. A potential function that includes both elastic and electrostatic energy components is employed. Specifically, the electrostatic term, with salt-dependent coefficients, is modeled after Stigter's pioneering work on the effectiv
The Biophysical Society.