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Annual Reports in Computational Chemistry by Ralph A. Wheeler

By Ralph A. Wheeler

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

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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. Annu. Rep. Comput. Chem. 2006, 2, 263—78. 16. , III l-Dynamics free energy simulation methods. J. Comput. Chem. 2009, 30, 1692—700. 17. L. Perspective on free-energy perturbation calculations for chemical equilibria. J. Chem. Theory. Comput. 2008, 4, 869—76. 18. , Pohorille, A.

2009, 30, 1692—700. 17. L. 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.

We are looking forward to exciting new developments of quantum chemistry software for GPUs accompanied by ground-breaking applications in the near future. ACKNOWLEDGMENTS This work was supported in part by grant 09-LR-06-117792-WALR from the University of California Lab Fees program and grant XFT-8-88509-01/DE-AC36-99GO10337 from the Department of Energy to RCW. REFERENCES 1. C. Quantum chemistry of complex systems. Science 2006, 314(5797), 265—6. 2. A. Challenges in modeling materials properties without experimental input.

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