Monte Carlo-MST: New strategy for representation of solvent configurational space in solution

Colominas, Carles; Luque, F. Javier; Orozco, Modesto

doi:10.1002/(sici)1096-987x(199905)20:7<665::aid-jcc2>3.0.co;2-w

Cited by 15 publications

(20 citation statements)

References 78 publications

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“…(13), where {Q

_{i}^{0}

} stands for the point charges (typically located at the N ′ nuclei) representing the solute charge distribution in the gas phase and {q

_{j}^{sol}

} denotes the point charges located at surface elements (j=1,… M ) representing the final solvent reaction field. We previously showed that the best results are obtained when the set {Q

_{i}^{0}

} is determined by fitting to the QM electrostatic potential and field at the solute cavity surface (ESPF charges61–64). However, reasonable results are also obtained by using electrostatic fitted charges (ESP or RESP) identical to those used in force‐field calculations (see below).…”

Section: Theoretical Frameworkmentioning

confidence: 99%

Continuum and discrete calculation of fractional contributions to solvation free energy

et al. 2003

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Approaches to compute fractional contributions to the solvation free energy are developed in the context of continuum self consistent reaction field calculations (both classical and quantum mechanical), as well as in the framework of discrete molecular dynamics simulations. It is found that for a series of typical pharmacological drugs there is a good agreement between the different fractional descriptions. Algorithms reported here can be easily applied as molecular descriptors in the context of quantitative structure-activity relationships.

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“…(13), where {Q

_{i}^{0}

} stands for the point charges (typically located at the N ′ nuclei) representing the solute charge distribution in the gas phase and {q

_{j}^{sol}

} denotes the point charges located at surface elements (j=1,… M ) representing the final solvent reaction field. We previously showed that the best results are obtained when the set {Q

_{i}^{0}

Section: Theoretical Frameworkmentioning

confidence: 99%

Continuum and discrete calculation of fractional contributions to solvation free energy

et al. 2003

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“…17 Accordingly, configurations of the system are randomly generated by translating and rotating one monomer with respect to the other. The mean energy (eq 4) is then computed and the configuration is accepted or rejected following the Metropolis rules.…”

Section: Quantum Mechanical Gas-phase Calculations Preliminary Montementioning

confidence: 99%

Dimerization of Formamide in Gas Phase and Solution. An Ab Initio MC−MST Study

1999

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Dimerization of formamide in the gas phase has been studied by a combination of high level quantum mechanical calculations (ab initio and density functional calculations) and Monte Carlo simulations. The influence of the solvent on the dimerization has been introduced by means of self-consistent reaction field calculations (using the Miertus-Scrocco-Tomasi formalism), as well as by the newly developed Monte Carlo-MST methodology. A complete description of the configurational map of the formamide dimer in aqueous and chloroform solution is provided. The large effect of solvation in the dimerization is clearly shown.

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“…3,4 According to Génin et al 3 who performed an infrared and Raman spectroscopic study of aqueous solutions of acetic acid, at low concentrations the acid is largely a hydrated monomer. As acid concentration increases, the hydrated monomer is gradually replaced by a hydrated linear dimer and then by the cyclic dimer.…”

Section: Introductionmentioning

confidence: 99%

Acetic Acid−Water Interaction in Solid Interfaces

Allouche

Bahr

2006

J. Phys. Chem. B

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The adsorption of acetic acid on a proton-ordered water ice surface is modeled using periodic plane-waves density-functional theory. The structures of acetic acid adsorbed as a monomer or oligomers, hydrated or not, are calculated through gradient optimization. The resulting quantum electronic density of states are compared to metastable impact electron spectroscopy (MIES) results and lead to selection of the most plausible structures of acetic acid on water ice. Hypotheses are formulated for the structure of the acid film growing on the ice surface including mainly cyclic dimers and hydrated forms. Adsorptions of single water molecules on acetic acid crystal surfaces are also studied after optimization of the acetic acid crystal bulk and surface structure. More comparisons with spectroscopic studies are proposed in the accompanying paper.

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Monte Carlo-MST: New strategy for representation of solvent configurational space in solution

Cited by 15 publications

References 78 publications

Continuum and discrete calculation of fractional contributions to solvation free energy

Continuum and discrete calculation of fractional contributions to solvation free energy

Dimerization of Formamide in Gas Phase and Solution. An Ab Initio MC−MST Study

Acetic Acid−Water Interaction in Solid Interfaces

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