Titlebook: Optimization in Computational Chemistry and Molecular Biology; Local and Global App C. A. Floudas,P. M. Pardalos Book 2000 Springer Science

改革運(yùn)動(dòng)

D.C. Programming Approach for Large-Scale Molecular Optimization via the General Distance Geometry lve the original problem by applying DCA from the point obtained by Phase 1. Requiring only matrix-vector products and one Cholesky factorization, DCA seems to be robust and efficient in the large scale setting as proved by numerical simulations which furthermore indicated that DCA always converges to global solutions.

fructose

1571-568X niques for addressing severalcomputational chemistry and biology problems. A tantalizing problemthat cuts across the fields of computational chemistry, biology,medicine, engineering and applied mathematics is how proteins fold.Global and local optimization provide a systematic framework ofconformati

PAD416

olfction

襲擊

Energy Landscape Projections of Molecular Potential Functions,ntial surfaces with very large numbers of local minima. This paper shows how statistics provided by the CGU global optimization algorithm can be used to characterize and interpret these topographies using a 2-dimensional landscape projection.

暫時(shí)休息

Protein Folding Simulations by Monte Carlo Simulated Annealing and Multicanonical Algorithm, oligopeptides, C-peptide of ribonuclease A and the fragment BPTI(16–36) of bovine pancreatic trypsin inhibitor. The lowest-energy conformations obtained have .-helix structure and .-sheet structure for C-peptide and BPTI(16–36), respectively, in accord with experimental implications.

無(wú)意

大吃大喝

978-1-4419-4826-7Springer Science+Business Media Dordrecht 2000

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