General parameterization of a reaction field theory combined with the boundary element method

Furuki, Takao; Umeda, Akihiro; Sakurai, Minoru; Inoue, Yoshio; Chûjô, Riichirǒ; Harata, Kazuaki

doi:10.1002/jcc.540150111

Cited by 27 publications

(13 citation statements)

References 71 publications

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“…From a computational point of view, the ab initio QM‐SCRF treatment of large size solutes is still very demanding, which limits the routine application to studies involving large sets of compounds, such as the screening of libraries of druglike compounds. This justifies the development of a variety of QM‐SCRF methods based on the NDDO (MNDO,10 AM1,11 PM3)12 framework 13–26. Specific parametrizations of semiempirical QM‐SCRF methods, including refined descriptions of the solute‐solvent boundary and of the electrostatic and nonelectrostatic components of the solvation‐free energy, have been recently reported, as in the case of the SM5 solvation model developed by Cramer coworkers,27–30 or the semiempirical versions of the MST model developed in our group 31–33…”

Section: Introductionmentioning

confidence: 99%

Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian

et al. 2007

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The need to simulate large-sized molecules or to deal with large series of compounds is a challenging topic in computational chemistry, which has stimulated the development of accurate semiempirical methods, such as the recently reported Recife Model 1 (RM1; J Comput Chem 2006, 27, 1101). Even though RM1 may prove to be of value simply due to the enhanced quantitative accuracy in gas phase, it is unclear how the new parameters optimized for RM1 affect the suitability of this semiempirical Hamiltonian to study chemical processes in condensed phases. To address this question, we report the parametrization of the MST/RM1 continuum model for neutral solutes in water, octanol, chloroform and carbon tetrachloride, and for ions in water. The results are used to discuss the transferability of the solvation parameters implemented in previous MST/AM1 and MST/PM3 models.

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Section: Introductionmentioning

confidence: 99%

Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian

et al. 2007

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“…It has been indicated that more satisfactory numerical results are obtained in practice after such renormalization. 14,47,48 However, others have claimed that renormalization has little effect on calculated results 49 or have simply ignored renormalization without comment. 23,38 When applied, charge renormalization has been generally carried out by ad hoc procedures that lack any firm theoretical justification.…”

Section: Introductionmentioning

confidence: 99%

Charge penetration in dielectric models of solvation

Chipman

1997

The Journal of Chemical Physics

121

114

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Articles you may be interested inRevised self-consistent continuum solvation in electronic-structure calculations J. Chem. Phys. 136, 064102 (2012); 10.1063/1.3676407 Continuous surface charge polarizable continuum models of solvation. I. General formalism J. Chem. Phys. 132, 114110 (2010); 10.1063/1.3359469 Solvation effect on conformations of 1,2:dimethoxyethane: Charge-dependent nonlinear response in implicit solvent models J. Chem. Phys. 128, 034501 (2008); 10.1063/1.2815764Rotational dynamics of nondipolar probes in associative solvents: Modeling of hydrogen bonding interactions using the extended charge distribution theory of dielectric friction Dielectric continuum models are widely used for treating solvent effects in quantum chemical calculations of solute electronic structure. These invoke a reaction field wherein solute-solvent electrostatic interactions are explicitly or implicitly described by means of certain apparent polarization charges. Most implementations represent this polarization through an apparent surface charge distribution spread on the boundary of the cavity that nominally encloses the solute. However, quantum chemical calculations usually lead to a tail of the wave function penetrating outside the cavity, thereby causing an additional volume polarization contribution to the reaction field that is rarely recognized or treated. In principle the volume polarization should be represented by a certain apparent volume charge distribution spread throughout the entire dielectric medium. It is shown here that this effect can be closely simulated by means of a certain additional apparent surface charge distribution. This provides a convenient and efficient route to treat volume polarization in practice. A very simple approximation to this correction can be obtained from knowledge only of the amount of penetrating solute charge. This supplies a theoretical context as well as justification for the concept of surface charge renormalization that some workers have advocated. The analysis also points to a new prescription for properly making this renormalization in practice, improving on various ad hoc procedures that have been previously suggested for this purpose.

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“…These radii generally give accurate hydration free energies when the dielectric continuum approximation is used for the solvent. 44 We have recently shown 42 for 50 small molecules that a combined DFT/DZVPD-BEM approach provides agreement between experimental and theoretical solvation energies better than 1.5 kcal/mol. It should be noted that this value is often the result of compensation of larger errors on the order of 3 kcal/ mol in individual enthalpies and entropies of hydration.…”

Section: Methodsmentioning

confidence: 95%

Calculation of Substituent Effects on pK_a Values for Pyrone and Dihydropyrone Inhibitors of HIV-1 Protease

et al. 2000

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We have investigated the influence of different substitutions and solvent effects on the pK a values of the hydroxy group for a set of pyrone and dihydropyrone HIV-1 protease inhibitors. Absolute and relative pK a values were calculated for model compounds using a combination of density functional theory (DFT) and continuum solvation methods and were compared to experimental data for related compounds. The theoretical results shed light on the unusual pH dependence of the inhibition constants for these compounds and may lead to the design of new, improved pyrone and dihydropyrone inhibitors of HIV-1 protease.

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General parameterization of a reaction field theory combined with the boundary element method

Cited by 27 publications

References 71 publications

Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian

Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian

Charge penetration in dielectric models of solvation

Calculation of Substituent Effects on pK_a Values for Pyrone and Dihydropyrone Inhibitors of HIV-1 Protease

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General parameterization of a reaction field theory combined with the boundary element method

Cited by 27 publications

References 71 publications

Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian

Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian

Charge penetration in dielectric models of solvation

Calculation of Substituent Effects on pKa Values for Pyrone and Dihydropyrone Inhibitors of HIV-1 Protease

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Calculation of Substituent Effects on pK_a Values for Pyrone and Dihydropyrone Inhibitors of HIV-1 Protease