A new strategy for the representation of environment effects in semi-empirical calculations based on Dewar's Hamiltonians

Negre, Marta; Orozco, Modesto; Luque, F. Javier

doi:10.1016/0009-2614(92)85924-y

Cited by 51 publications

(26 citation statements)

References 62 publications

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“…These models assume that the solute is embedded inside a cavity surrounded by an infinite medium (the solvent), which is characterized by suitable physical properties like the permittivity or the thermal expansion coefficient. The root mean square deviation with respect to experimental data was around 1 kcal/mol, 27,28 which supports the suitability of the method to describe solvation in large molecular systems. In the MST/AM1 method the free energy of solvation is given by the addition of electrostatic and steric contributions [Eq.…”

Section: Aqueous-phase Calculationssupporting

confidence: 53%

“…In this approach, the solvent reaction field was determined from the solute molecular electrostatic potential computed at the AM1 level using the ortho method. 27,28 The self-consistent nature of the method stems from the mutual dependence between the solute charge distribution and the reaction field. The solute/ solvent interface was determined using a molecular shape algorithm.…”

Section: Aqueous-phase Calculationsmentioning

confidence: 99%

“…31 The van der Waals term was evaluated [Eq. (4)] by means of the molecular surface area, 27,28 , where i is the hardness of atom i and S i is the portion of the molecular surface area belonging to atom i:…”

Section: Aqueous-phase Calculationsmentioning

confidence: 99%

“…The free energies of solvation were determined using the semiempirical AM1 adapted version 27,28 of the self-consistent reaction-field (SCRF) method developed by Miertus, Scrocco, and Tomasi (MST). 29,30 SCRF methods simulate the average effect of the solvent on the solute by means of the solvent reaction field induced by the solute molecule.…”

Section: Aqueous-phase Calculationsmentioning

confidence: 99%

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Modeling of the ?-helix conformation of homopeptides constituted by ?-L-glutamic acid

Zanuy

Alemán

1999

Biopolymers

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Section: Aqueous-phase Calculationssupporting

confidence: 53%

Section: Aqueous-phase Calculationsmentioning

confidence: 99%

Section: Aqueous-phase Calculationsmentioning

confidence: 99%

Section: Aqueous-phase Calculationsmentioning

confidence: 99%

See 2 more Smart Citations

Modeling of the ?-helix conformation of homopeptides constituted by ?-L-glutamic acid

Zanuy

Alemán

1999

Biopolymers

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“…The free energies of solvation were determined using a semiempirical adapted version (Negre et al, 1992;Luque et al, 1994) of the SCRF developed by Miertus, Scrocco, and Tomasi (MST) (Miertus et al, 1981;Miertus and Tomasi, 1982). According to this method, the free energy of solvation was determined by addition of electrostatic and steric contributions [Eqn (3)], where the latter was computed as the sum of cavitation and van der Waals terms.…”

Section: Gas Phase Conformations Conformational Preferences Ofmentioning

confidence: 99%

Intrinsic Conformational Preferences of the Hoechst Dye Family and their Influence on DNA Binding

Vega

Coll

Alemán

1996

European Journal of Biochemistry

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Quantum mechanical calculations have been used to investigate the molecular conformation of the Hoechst family of DNA-binding dyestuffs. Compounds in which the phenolic substituent adopts either a meta or (tam position were studied. Two different environments have been considered, which are the gas phase and aqueous solution; the conformation in aquaeous solution has been modeled through a selfconsistent reaction field strategy. The results clearly indicate that Hoechst dyes do not adopt a planar conformation and that the degree of planarity is controlled by the external environment. A comparison with experimental data reveals that the conformation of Hoechst dyes in the gas phase is similar to that observed in DNA complexes by X-ray crystallography. In aqueous solution, the conformation deviates from planarity more than in the gas phase, since non-bonded interactions with the solvent offset the loss of conjugative interactions. The role of the drug conformation in the binding mechanism with DNA is discussed.

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Extension of MST/SCRF method to organic solvents:Ab initio and semiempirical parametrization for neutral solutes in CCl4

et al. 1996

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The self‐consistent reaction field (SCRF) method proposed by Miertus, Scrocco, and Tomasi (MST) was extended to solutions of neutral solutes in CCl4. A detailed parametrization of the solute/solvent interface and of the “hardness” atomic parameters determining the van der Waals interactions was performed from comparison with experimental data and Monte Carlo simulations. The parametrization was carried out at both ab initio (6‐31G*) and semiempirical (MNDO, AM1, PM3) levels. The MST/SCRF optimized versions provide accurate estimates of the free energy of solvation in CCl4 for the series of molecules studied. Furthermore, a precise description of the solvent effect on different chemical processes in CCl4 solution supports the reliability of the parametrization. © 1996 by John Wiley & Sons, Inc.

show abstract

A new strategy for the representation of environment effects in semi-empirical calculations based on Dewar's Hamiltonians

Cited by 51 publications

References 62 publications

Modeling of the ?-helix conformation of homopeptides constituted by ?-L-glutamic acid

Modeling of the ?-helix conformation of homopeptides constituted by ?-L-glutamic acid

Intrinsic Conformational Preferences of the Hoechst Dye Family and their Influence on DNA Binding

Extension of MST/SCRF method to organic solvents:Ab initio and semiempirical parametrization for neutral solutes in CCl4

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