Solvation Models Theory and Applicability

Tsui V, Case DA (2001) Theory and applications of the generalized Born solvation model in macromolecular simulations, Biopolymers, 56 275-291... 

Tsui, V., Case, D. Theory and applications of fhe Generalized Bom solvation model in macromolec-ular simulations. Biopolymers 2001, 56,275-91. 

C. Cappelli, Continuum solvation approaches to vibrational properties, in Continuum Solvation Models in Chemical Physics Theory and Applications, B. Mennucci, R. Cammi, Eds., Wiley, Chichester, 2007, p. 167. 

Li, J. Cramer, and Truhlar, D. G. 1999. Application of a Universal Solvation Model to Nucleic Acid Bases. Comparison of Semiempirical Molecular Orbital Theory, Ab Initio, Hartree-Fock Theory, and Density Functional Theory , Biophys. Chem.. 78, 147. 

Continuum Solvation Models in Chemical Physics From Theory to Applications Edited by B. Mennucci and R. Cammi 2007 John Wiley Sons, Ltd. ISBN 978-0-470-02938-1... 

The theories behind continuum solvation models have been presented extensively in various reviews [1-4] and in other contributions to this book, so we do not repeat them here, focusing instead on their application to calculations of the NMR... 

Continuum solvation models in chemical physics from theory to applications / edited by Benedetta Mennucci and Roberto Cammi. 

The application of Blum s theory to experiment is unexpectedly impressive it can even represent conductance up to 1 mol dm . Figure 4.96 shows experimental data and both theories—Blum s theory and the Debye-Hiickel-Onsager first approximation. What is so remarkable is that the Blum equations are able to show excellent agreement with experiment without taking into account the solvated state of the ion, as in Lee and Wheaton s model. However, it is noteworthy that Blum stops his comparison with experimental data at 1.0 M. 

In order to set up an MD simulation based on the implicit solvation model, a set of atomic radii is required, which is an additional set of input parameters compared to the explicit solvent case. A number of implicit solvent models have been developed, and the effect of the solvent is treated as an average potential acting on the solute. The implicit solvent model based on a finite difference solution of the Poisson-Boltzmann (PB) theory provides a rigorous theoretical framework and captures the polar component of the free energy of solvation for a given biomolecule quite well.35 However, it is a computationally expensive method and, therefore, has limited application in MD simulations. 

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