Calculation of the interaction energy of one molecule with its whole surrounding. II. Method of calculating electrostatic energy

Huron, Marie J.; Claverie, P.

doi:10.1021/j100611a018

Cited by 89 publications

(23 citation statements)

References 9 publications

(13 reference statements)

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“…These two models have been compared previously [80]. For this study we have modified the version of the continuum model given by Huron and Claverie [78]. The modifications involve a simplification of the evaluation of the electrostatic energy and the introduction of the polarization energy of the solute, a contribution that has been neglected previously.…”

Section: Methods and Input Datamentioning

confidence: 99%

Purine–water interactions in base stacking

Langlet¹,

Giessner‐Prettre²,

Pullman³

et al. 1980

Int J of Quantum Chemistry

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The intermolecular energy of two conformations of stacked hydrated purine dimers is computed for a varying number of molecules of water around the stacks. The results obtained show that hydration can modify the relative stability of the dimers as calculated in oacuo. In addition, the optimired arrangements of the molecules of water around the dimers depict that purine molecules strongly interact with the solvent and that bridges made of water dimers or trimers are formed between the stacked bases.

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Section: Methods and Input Datamentioning

confidence: 99%

Purine–water interactions in base stacking

Langlet¹,

Giessner‐Prettre²,

Pullman³

et al. 1980

Int J of Quantum Chemistry

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“…The cavitation energy is calculated using the Reiss-Pierrotti expressions (2 1). The dispersion-repulsion terms are calculated using the potential functions for pairs of atoms, i and j, that belong to the solvent and the solute molecules, respectively (this is consistent with the methodology initially proposed for pure liquid hydrocarbons (22). The electrostatic interaction between the solute and the solvent is expressed in terms of the reaction potential of the solvent polarized by the solute.…”

Section: Intermolecular Energy (15 16)mentioning

confidence: 90%

“…Here we follow Huron and Claverie's proposal (22) by using the exact molecular shape of the solute. In practice this shape is made of the Van der Waals spheres of atoms that form the solute.…”

Section: Intermolecular Energy (15 16)mentioning

confidence: 99%

On N-acetylcysteine. Part I. Experimental and theoretical approaches of the N-acetylcysteine/H₂O₂complexation

Arroub¹,

Bergès²,

Abedinzadeh³

et al. 1994

Can. J. Chem.

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The complexation of N-acetylcysteine (RSH) with hydrogen peroxide has been studied experimentally and theoretically. Experimentally we have measured the evolution of RSH, H2O2, and RSSR (N-acetylcystine) as a function of time. Surprisingly, H2O2 decays by a biphasic process, which is not the case for RSH and RSSR. In the first stage of the kinetics, H2O2 disappears without oxidizing the thiol function of RSH. By analogy with glutathione (GSH), the formation of a complex between RSH and H2O2 has been proposed. The thermodynamic equilibrium constant of complex formation has been determined. Theoretical calculations were performed within the SIBFA method to pinpoint the sites of complexation in isolated and hydrated states. A mixed "discrete–continuum" model was used to evaluate the solvent effect. The two stable complexes found in isolated state have different behaviour under the influence of the solvent. Comparison with complexed GSH is discussed.

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“…[53][54][55][56]93, and references therein). We have E,,, , the cavitation energy, is calculated as a sum of contributions from intersecting spheres, centered on the solute atoms.…”

Section: Methodsmentioning

confidence: 99%

A molecular mechanics/continuum reaction field investigation of the interactions between polar amino acid side chains in water and organic solvents

1995

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Calculation of the interaction energy of one molecule with its whole surrounding. II. Method of calculating electrostatic energy

Cited by 89 publications

References 9 publications

Purine–water interactions in base stacking

Purine–water interactions in base stacking

On N-acetylcysteine. Part I. Experimental and theoretical approaches of the N-acetylcysteine/H₂O₂complexation

A molecular mechanics/continuum reaction field investigation of the interactions between polar amino acid side chains in water and organic solvents

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Calculation of the interaction energy of one molecule with its whole surrounding. II. Method of calculating electrostatic energy

Cited by 89 publications

References 9 publications

Purine–water interactions in base stacking

Purine–water interactions in base stacking

On N-acetylcysteine. Part I. Experimental and theoretical approaches of the N-acetylcysteine/H2O2complexation

A molecular mechanics/continuum reaction field investigation of the interactions between polar amino acid side chains in water and organic solvents

Contact Info

Product

Resources

About

On N-acetylcysteine. Part I. Experimental and theoretical approaches of the N-acetylcysteine/H₂O₂complexation