Download e-book for iPad: Advances in Chemical Physics, Computational Methods for by Richard A. Friesner, Ilya Prigogine, Stuart A. Rice

By Richard A. Friesner, Ilya Prigogine, Stuart A. Rice

ISBN-10: 0471209554

ISBN-13: 9780471209553

Because the first makes an attempt to version proteins on a working laptop or computer started virtually thirty years in the past, our figuring out of protein constitution and dynamics has dramatically elevated. Spectroscopic dimension ideas proceed to enhance in answer and sensitivity, permitting a wealth of knowledge to be acquired with reference to the kinetics of protein folding and unfolding, and complementing the distinct structural photo of the folded country. simultaneously, algorithms, software program, and computational have advanced to the purpose the place either structural and kinetic difficulties might be studied with a good measure of realism. regardless of those advances, many significant demanding situations stay in realizing protein folding at either the conceptual and sensible degrees.

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Extra resources for Advances in Chemical Physics, Computational Methods for Protein Folding

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Dinner, V. Abkevich, E. Shakhnovich, and M. Karplus, Factors that affect the folding ability of proteins. Proteins 35, 34–40 (1999). 32 aaron r. dinner et al. 10. A. R. Dinner, A. Sˇ ali, and M. Karplus, The folding mechanism of larger model proteins: Role of native structure. Proc. Natl. Acad. Sci. USA 93, 8356–8361 (1996). 11. A. R. -S. So, and M. Karplus, Use of quantitative structure–property relationships to predict the folding ability of model proteins. Proteins 33, 177–203 (1998). 12. K.

Use of the GA in the two-descriptor case gives models of comparable quality to the exhaustive search, but this test of the algorithm is not very stringent because the space of input combinations is small. 2). 1. Two Descriptors The best five two-descriptor models are shown in Table VI, and selected examples to illustrate the types of behavior that are observed are shown in Fig. 2. 20 aaron r. dinner et al. 0 calculated log kf calculated log kf There is a significant increase in fitting ability (training) and, more importantly, in predictive accuracy (cross-validation) upon adding a second descriptor.

T. Simons, and D. Baker, Contact order, transition state placement and the refolding rates of single domain proteins. J. Mol. Biol. 277, 985–994 (1998). 13. S. E. Jackson, How do small single-domain proteins fold? Folding & Design 3, R81–R91 (1998). 14. K. W. Plaxco, K. T. Simons, I. Ruczinski, and D. Baker, Topology, stability, sequence, and length: Defining the determinants of two-state protein folding kinetics. Biochemistry 39, 11177–11183 (2000). 15. A. R. Dinner and M. Karplus, The roles of stability and contact order in determining protein folding rates.

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Advances in Chemical Physics, Computational Methods for Protein Folding by Richard A. Friesner, Ilya Prigogine, Stuart A. Rice


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