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Using NURBS Algorithms and Lyapunov Function to Comformational Stability for Improving Molecular Simulation Techniques

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3 Author(s)
Shing-Ching Ou ; Dept. of Comput. Sci. & Inf. Eng., Leader Univ. ; Chun-Yen Chung ; Hung-Yuan Chung

This investigation presents novel computer graphics and computational approaches for solving the challenges of computer-aided drug design (CADD). From NCBI' 97 reports, the most significant challenge is the docking procedure in CADD, and employs Lyapunov's stability theorem to decrease the number of binding sites for enhancing the docking performance. These novel techniques are significantly, based on the application of minimum energy and optimal geometry search strategies to prove the stability of protein-ligand interactions. This study applies the Lyapunov stability theorem to discuss the molecular orbit adjustment of molecular dynamics system equations during the molecular leave equilibrium point from the initial state with zero input and passing through infinite time t. Lyapunov's asymptotically stable theorem was developed to provide the stability of protein folding for drug docking computations. When the eigenvalue is smaller than the X-ray convergence value, the molecular framework is stable. When t tends toward infinity and its convergence rate is a negative ratio for Lyapunov exponentially function, the molecular system is close to the global minimum from various saddle points. In energy minimum, we have used the NURBS curves to accelerate the molecular docking system by the short route. This investigation studies the folding of various proteins and calculates the force field application; this is a novel technology that exhibits the protein structure with describe their function. In previous published studies, the WebDeGrator system was utilized to establish the molecular computer modeling for the docking process. Examples in protein folding kinetics and drug docking computations have been demonstrated, and this study successfully employs the Lyapunov function and molecular dynamics to support the determination of system stability. Finally, optimal solutions, molecular docking and protein folding kinetics are also discussed. This dissertation integrated - - various research fields to solve the problem of bioinformatics is an advanced manner. In the future, combining biology, information, system, and chemistry will be powerful strategies

Published in:

Machine Learning and Cybernetics, 2006 International Conference on

Date of Conference:

13-16 Aug. 2006