Content: Structure and reactivity in aqueous solution : an overview / Christopher J. Cramer and Donald G. Truhlar -- Application of continuum solvation models based on a quantum mechanical Hamiltonian / J. Tomasi -- Solvation modeling in aqueous and nonaqueous solvents : new techniques and a reexamination of the Claisen rearrangement / Joey W. Storer, David J. Giesen, Gregory D. Hawkins, Gillian C. Lynch, Cristopher J. Cramer, Donald G. Truhlar, and Daniel A. Liotard -- Solvation free energies from a combined quantum mechanical and continuum dielectric approach / Carmay Lim, Shek Ling Chan, and Philip Tole -- Tests of dielectric model descriptions of chemical charge displacements in water / Gregory J. Tawa and Lawrence R. Pratt -- Calculations of solvation free energies in chemistry and biology / A. Warshel and Z.T. Chu -- Simulated water structure / E. Clementi and G. Corongiu -- The dissociation of water : analysis of the CF1 central force model of water / Anna Nyberg and A.D.J. Haymet -- Nonequilibrium solvation for an aqueous-phase reaction : kinetic isotope effects for the addition of hydrogen to benzene / Bruce C. Garrett and Gregory K. Schenter -- Ionization of acids in water / Koji Ando and James T. Hynes -- Water-assisted reactions in aqueous solution / Jean-Louis Rivail, Serge Antonczak, Christophe Chipot, Manuel F. Ruiz-López, and Leonid G. Gorb -- Transition-state structures from gas phase to solution / J. Bertrán, J.M. Lluch, A. González-Lafont, V. Dillet, and V. Pérez -- Probing solvation by alcohols and water with 7-azaindole / F. Gai, R.L. Rich, Y. Chen, and J.W. Petrich -- Theoretical models of anisole hydrolysis in supercritical water : understanding the effects of pressure on reactivity / Susan C. Tucker and Erin M. Gibbons -- Simulating solvent effects on reactivity and interactions in ambient and supercritical water / Jiali Gao and Xinfu Xia -- Factor analysis of solvent effects on reactions : application to the Claisen rearrangement / Joseph J. Gajewski and Nancy L. Brichford -- Claisen rearrangement of allyl vinyl ether : computer simulations of effects of hydration and multiple-reactant conformers / Daniel L. Severance and William L. Jorgensen -- Case studies in solvation of bioactive molecules : amiloride, a sodium channel blocker, and [beta]-cyclodextrin, an enzyme mimic / Carol A. Venanzi, Ronald A. Buono, Victor B. Luzhkov, Randy J. Zauhar, and Thomas J. Venanzi -- Designing synthetic receptors for shape-selective hydrophobic binding / Craig S. Wilcox, Neil M. Glagovich, and Thomas H. Webb -- Hydrophobic and antihydrophobic effects on organic reactions in aqueous solution / Ronald Breslow -- Enforced hydrophobic interactions and hydrogen bonding in the acceleration of diels-alder reactions in water / Wilfried Blokzijl and Jan B.F.N. Engberts -- Influence of induced water dipoles on computed properties of liquid water and on hydration and association of nonpolar solutes / Daniel Van Belle, Martine Prévost, Guy Lippens, and Shoshana J. Wodak -- Hydrophobic interactions from surface areas, curvature, and molecular dynamics : use of the Kirkwood superposition approximation to assemble solvent distribution functions from fragments / Robert B. Hermann -- Treatment of hydration in conformational energy calculations on polypeptides and proteins / Harold A. Scheraga -- Hydrophobic-hydrophilic forces in protein folding / A. Ben-Naim -- Molecular dynamics simulations of DNA and protein-DNA complexes including solvent : recent progress / D.L. Beveridge, K.J. McConnell, R. Nirmala, M.A. Young, S. Vijayakumar, and G. Ravishanker -- Interaction of a model peptide with a water-bilayer system / A. Pohorille and M.A. Wilson -- A molecular model for an electron-transfer reaction at the water-1,2-dichloroethane interface / Ilan Benjamin.

Structure and Reactivity in Aqueous Solution. Characterization of Chemical and Biological Systems PDF

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