By Ralph A. Wheeler

ISBN-10: 0444535527

ISBN-13: 9780444535528

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

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1991, 12, 271—5. 12. L. Advances in quantum and molecular mechanical (QM/MM) simu­ lations for organic and enzymatic reactions. Acc. Chem. Res. 2010, 43, 142—51. 13. , Armacost, K. Claisen rearrangements: Insight into solvent effects and “on water” reactivity from QM/MM simulations. J. Am. Chem. Soc. 2010, 132, 1966—75. 14. Acevedo, O. Role of water in the multifaceted catalytic antibody 4B2 for allylic isomerization and Kemp elimination reactions. J. Phys. Chem. B 2009, 113, 15372—81. 15. L. Solvent effects on organic reactions from QM/MM simulations.

However, work done on the host is already becoming a bottleneck and needs to be addressed. The diagonalization, for example, takes approximately 30% of the total runtime. 4 Density functional theory with Daubechies wavelets Another effort in the physics community should be mentioned here. The BigDFT software [35] is based on Daubechies wavelets instead of Gaussian basis func­ tions and offers support within the CUDA programming framework. It was shown to achieve a high parallel efficiency of 90% on parallel computers in which the cross-sectional bandwidth scales well with the number of processors.

Perspective on free-energy perturbation calculations for chemical equilibria. J. Chem. Theory. Comput. 2008, 4, 869—76. 18. , Pohorille, A. Free Energy Calculations: Theory and Applications in Chemistry and Biology, Vol. 86, Springer, Berlin, 2007. 19. A. Free energy calculations. The long and winding gilded road. Mol. Simulat. 2002, 28, 1—12. 20. G. Free energy calculations in molecular biophysics. Mol. Phys. 1992, 76, 251—75. 21. W. High-temperature equation of state by a perturbation method.

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Annual Reports in Computational Chemistry by Ralph A. Wheeler

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