Optimization in Computational Chemistry and Molecular Biology: Local and Global Approaches covers recent developments in optimization techniques for addressing several computational chemistry and biology problems. A tantalizing problem that 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 of conformational searches for the prediction of three-dimensional protein structures that represent the global minimum free energy, as well as low-energy biomolecular conformations. Each contribution in the book is essentially expository in nature, but of scholarly treatment. The topics covered include advances in local and global optimization approaches for molecular dynamics and modeling, distance geometry, protein folding, molecular structure refinement, protein and drug design, and molecular and peptide docking. Audience: The book is addressed not only to researchers in mathematical programming, but to all scientists in various disciplines who use optimization methods in solving problems in computational chemistry and biology.
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differential evolution, electrostatic binding free energy, transition rate cutoffs, rate disconnectivity graphs, bond length violation, crystallographic water sites, preferred solvation sites, predicted pocket, distance geometry problem, first order transition states, negative folding free energies, proteinlike heteropolymers, predictive deviation, graph minima, free energy maps, domain alternation, scaled datasets, most populated cluster, dihedral angle violation, heteropolymer model, dominant folds, multicanonical algorithm, deterministic global optimization approach, stochastic competition, ground state conformer Key Phrases - Capitalized Phrases (CAPs): (learn more)
Monte Carlo, New York, Journal of Global Optimization, San Diego, Journal of Computational Chemistry, Technical Report, Physical Chemistry Vol, Ten Eyck, Physics Review, World Scientific, Genetic Algorithms, Protein Eng, Chemical Physics, Physical Review Letters, Journal of Molecular Biology, National Institutes of Health, Cornell University, Kluwer Academic Publishers, Journal of Physical Chemistry, Science Vol, Protein Sci, National Science Foundation, Acids Res, Mathematical Programming, Topographical Algorithm New!
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differential evolution, electrostatic binding free energy, transition rate cutoffs, rate disconnectivity graphs, bond length violation, crystallographic water sites, preferred solvation sites, predicted pocket, distance geometry problem, first order transition states, negative folding free energies, proteinlike heteropolymers, predictive deviation, graph minima, free energy maps, domain alternation, scaled datasets, most populated cluster, dihedral angle violation, heteropolymer model, dominant folds, multicanonical algorithm, deterministic global optimization approach, stochastic competition, ground state conformer Key Phrases - Capitalized Phrases (CAPs): (learn more)
Monte Carlo, New York, Journal of Global Optimization, San Diego, Journal of Computational Chemistry, Technical Report, Physical Chemistry Vol, Ten Eyck, Physics Review, World Scientific, Genetic Algorithms, Protein Eng, Chemical Physics, Physical Review Letters, Journal of Molecular Biology, National Institutes of Health, Cornell University, Kluwer Academic Publishers, Journal of Physical Chemistry, Science Vol, Protein Sci, National Science Foundation, Acids Res, Mathematical Programming, Topographical Algorithm New!
Books on Related Topics Browse Sample Pages:
Front Cover | Table of Contents | First Pages | Index | Back Cover | Surprise Me!
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