Maranas, C. D. and Floudas, C. A. (1994a). A deterministic global optimization approach for molecular structure determination. J. Chem. Phys., 100(2):1247--1261. Home/Search Document Not in Database Summary Related Articles Check |
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Molecular Modeling Of Proteins And Mathematical Prediction Of.. - Neumaier (1997) (14 citations) (Correct)
....to be suitable for this task as well. However, since the coordinates are continuous variables instead of discrete ones, the methods do not immediately extend to potential minimization. Though at present limited to small oligopeptides, the branch and bound methods developed by Maranas Floudas [197, 198, 199, 200] are potentially most interesting since they lead to lower bounds on the minimal energy. They are the only current methods that allow an assessment of the quality of the local minima obtained, and combined with the sufficient conditions for global minima derived in Neumaier MOLECULAR MODELING OF ....
....and on the value of V . Such problems can already be handled in low dimensions by branch and bound methods, combined with techniques for interval analysis (Hansen [130] Neumaier [221] and it should be possible to combine these techniques with the underestimation techniques of Maranas Floudas [197, 198, 199]. Some results of a branch and bound method on oligopeptides are given in Androulakis et al. 5] Since this would provide information about the low lying transition states and metastable states, developing these branch and bound methods to work for higherdimensional problems will allow one to ....
C. D. Maranas and C. A. Floudas, A deterministic global optimization approach for molecular structure determination, J. Chem. Phys. 100 (1994), pp. 1247--1261.
Deterministic Global Optimization For Protein Structure.. - Klepeis, Floudas Self-citation (Floudas) (Correct)
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Maranas, C. D. and Floudas, C. A. (1994a). A deterministic global optimization approach for molecular structure determination. J. Chem. Phys., 100(2):1247--1261.
Deterministic Global Optimization In Design, Control, And.. - Floudas Self-citation (Floudas) (Correct)
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Maranas C.D. and C.A. Floudas, A Deterministic Global Optimization Approach for Molecular Structure Determination, J. of Chemical Physics, 100, 2, 12471261 (1994b).
Predicting Solvated Peptide Conformations via.. - Klepeis.. (1997) Self-citation (Floudas) (Correct)
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Maranas C.D. and Floudas C.A., 1994a, A deterministic global optimization approach for molecular structure determination. J. Chem. Phys. 100, 1247--1261.
Protein Folding and Peptide Docking: A Molecular.. - Klepeis.. (1998) (1 citation) Self-citation (Floudas) (Correct)
.... that could guarantee convergence to the global minimum of nonlinear optimization problems with twice differentiable functions [12] The application of this algorithm to the minimization of potential energy functions was first introduced for microclusters [21, 22] and small acyclic molecules [23, 24]. The ffBB approach has also been extended to constrained optimization problems [2, 3, 4, 6] In more recent work, the algorithm has been shown to be successful for isolated peptide systems [7, 25] Minimization of Energy using ffBB The ffBB global optimization algorithm effectively brackets the ....
....ff OE;i represent nonnegative parameters which must be greater or equal to the negative one half of the minimum eigenvalue of the Hessian of E over the defined domain. These parameters can be estimated by the solution of an optimization problem or by using the concept of the measure of a matrix [1, 2, 5, 23]. The overall effect of these terms is to overpower the nonconvexities of the original nonconvex terms by adding the value of 2ff to the eigenvalues of the Hessian of E. The convex lower bounding functions, L, possess the following important properties which guarantee global convergence [24] i) ....
C. D. Maranas and C. A. Floudas, A deterministic global optimization approach for molecular structure determination, J. Chem. Phys., 100, (1994), 1247-1261.
Global Optimization In Design And Control Of Chemical Process.. - Floudas (2001) (1 citation) Self-citation (Floudas) (Correct)
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Maranas C.D. and C.A. Floudas, A Deterministic Global Optimization Approach for Molecular Structure Determination, J. of Chemical Physics, 100, 2, 1247-1261 (1994b).
Global Optimization Approaches in Protein Folding and.. - Floudas, Klepeis.. (1999) Self-citation (Floudas) (Correct)
.... has been developed and applied to general global optimization problems involving twice differentiable functions [2, 3, 4, 5, 6, 9] The application of the ffBB algorithm to the global minimization of energy functions was first introduced for microclusters [108, 109] and small acyclic molecules [110, 111]. The approach has also been extended to general constrained optimization problems [3, 4, 5, 6, 9] The ffBB global optimization algorithm effectively brackets the global minimum energy conformation by developing converging lower and upper bounds. These bounds are refined by iteratively ....
C. D. Maranas and C. A. Floudas, A deterministic global optimization approach for molecular structure determination, J. Chem. Phys., 100, (1994), 1247-1261.
Recent Advances in Global Optimization for Process Synthesis.. - Floudas (1999) (1 citation) Self-citation (Floudas) (Correct)
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C. D. Maranas and C.A. Floudas. A deterministic global optimization approach for molecular structure determination. Journal of Chemical Physics, 100(2):1247--1261, 1994a.
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