Annual Reports in Computational Chemistry by Ralph A. Wheeler

By Ralph A. Wheeler

Annual stories in Computational Chemistry is a brand new periodical delivering well timed and significant experiences of vital issues in computational chemistry as utilized to all chemical disciplines. subject matters lined comprise quantum chemistry, molecular mechanics, strength fields, chemical schooling, and functions in educational and business settings. each one quantity is geared up into (thematic) sections with contributions written via specialists. concentrating on the latest literature and advances within the box, every one article covers a particular subject of value to computational chemists. Annual reviews in Computational Chemistry is a "must" for researchers and scholars wishing to stick up to date on present advancements in computational chemistry. * large insurance of computational chemistry and up to date info * themes coated comprise bioinformatics, drug discovery, protein NMR, simulation methodologies, and purposes in educational and commercial settings * every one bankruptcy studies the newest literature on a selected subject of curiosity to computational chemists

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Pomes, R. Enhancing the accuracy, the efficiency and the scope of free energy simulations. Curr. Opin. Struct. Biol. 2005, 15, 164—70. 2. , Karplus, M. Free energy simulations come of age: Protein-ligand recognition. Acc. Chem. Res. 2002, 35, 430—7. 3. E. Computation of free energy. Helv. Chim. Acta 2002, 85, 3113—29. 4. A. Free energy calculations: Applications to chemical and biochemical phenomena. Chem. Rev. 1993, 93, 2395—417. 5. A. Computational alchemy. Annu. Rev. Phys. Chem. 1992, 43, 407—35.

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Pdf (Accessed March 6, 2010). 8. com/stream (Accessed March 14, 2010). 9. html (Accessed March 6, 2010). 10. pdf (Accessed March 6, 2010). 11. pdf (Accessed March 6, 2010). 12. edu/magma (Accessed March 6, 2010). 13. , Sham, L. Self-consistent equations including exchange and correlation effects. Phys. Rev. 1965, 140, A1133—8. 14. , Yang, W. Density-Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989. 15. Jensen, F. C. Spellmeyer), Vol. 1, Elsevier, Amsterdam, 2005, pp.

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