Group contributions to the solvation free energy from MST continuum calculations

Soteras, Ignacio; Morreale, Antonio; López, José María Botana; Orozco, Modesto; Luque, F. Javier

doi:10.1590/s0103-97332004000100008

Cited by 8 publications

(8 citation statements)

References 26 publications

(29 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…These are the energy of cavity formation in the solvent to house the probe molecule, the work of additional polarization and change in the molecular geometry of the probe on going from vacuum to the solvent, the energies of the probe-solvent electrostatic and dispersion interactions, and the repulsive energy. 10-13,24, 25 The results of B3LYP quantum chemical calculations of these energy compo nents for DMAC are listed in Table 3. All of them depend on the properties of the medium.…”

Section: Resultsmentioning

confidence: 99%

4-Dimethylaminochalcone as a f luorescent probe: Quantum chemical calculations of its interaction with the environment

et al. 2006

View full text Add to dashboard Cite

Ground state RHF/6 311G(d,p) and density functional B3LYP/6 311G(d,p) quantum chemical calculations of 4 dimethylaminochalcone (DMAC), a sensitive fluorescent probe, were carried out for vacuum and for solvents of different polarity. The effect of the medium was included by the SCRF method in the framework of the polarization continuum model. The DMAC fragment comprising the aniline and propenone groups has a nearly planar conforma tion. The phenyl group can lie in the same plane or rotate by an angle within the limits of ±20°w ith a low barrier at 293 K. The results of calculations were confirmed by the data of X ray study, according to which the phenyl group in the crystal is rotated by 20°. Calculations with allowance for solvation effects predict charge transfer from the dimethylamino group to the oxygen atom; the higher the medium polarity, the larger the degree of charge transfer (atomic charge of oxygen increases by 0.07 e in acetone). The calculated dipole moment of the DMAC molecule increases from 5.2 D (vacuum) to 5.9 D (heptane) and 6.9 D (acetone), which is in agreement with spectroscopic data. The energy of the DMAC-environment interaction was calculated. Due to large dipole moment of the DMAC molecule, the electrostatic component of this energy strongly depends on the environment polarity, which can be related to redistribu tion of the probe between the aqueous phase and cells and lipid structures of lipoproteins. The electronic absorption spectra of DMAC in solvents of different polarity were calculated; differences between the calculated and experimentally measured values are at most 15 nm.

show abstract

Section: Resultsmentioning

confidence: 99%

4-Dimethylaminochalcone as a f luorescent probe: Quantum chemical calculations of its interaction with the environment

et al. 2006

View full text Add to dashboard Cite

show abstract

“…Nonelectrostatic models appropriate for use with PCMs have been developed over the years on an ad hoc basis 9,13 . Much of this work has been driven by Luque, Orozco, and coworkers, 116,364–370 who use the name “Miertuš‐Scrocco‐Tomasi” (MST) solvation model in acknowledgement of the original authors of the model that is now known as D‐PCM [Equation ()] 3 . The MST‐PCM approach combines a PCM (to compute

G_{elst}

) with a SASA‐type model for

G_{nonelst}

, along the lines of what will be discussed in Section 4.2.…”

Section: Solvation Energiesmentioning

confidence: 99%

Dielectric continuum methods for quantum chemistry

Herbert

2021

WIREs Comput Mol Sci

137

195

View full text Add to dashboard Cite

This review describes the theory and implementation of implicit solvation models based on continuum electrostatics. Within quantum chemistry this formalism is sometimes synonymous with the polarizable continuum model, a particular boundary‐element approach to the problem defined by the Poisson or Poisson–Boltzmann equation, but that moniker belies the diversity of available methods. This work reviews the current state‐of‐the art, with emphasis on theory and methods rather than applications. The basics of continuum electrostatics are described, including the nonequilibrium polarization response upon excitation or ionization of the solute. Nonelectrostatic interactions, which must be included in the model in order to obtain accurate solvation energies, are also described. Numerical techniques for implementing the equations are discussed, including linear‐scaling algorithms that can be used in classical or mixed quantum/classical biomolecular electrostatics calculations. Anisotropic models that can describe interfacial solvation are briefly described. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Molecular and Statistical Mechanics > Free Energy Methods

show abstract

“…In the last years, theoretical methods have been developed to calculate fragment contributions to the solvation free energy, particularly in the framework of quantum mechanical (QM) continuum solvation methods [Klamt et al, 2009]. Thus, fractional methods based on GB/SA methods have been developed [Cramer & Truhlar, 2008], as well as those based on the MST(Miertus-Scrocco-Tomasi) solvation method model [Soteras et al, 2004].…”

Section: The Solvent and How To Model Itmentioning

confidence: 99%

Using Molecular Modelling to Study Interactions Between Molecules with Biological Activity

Yunta¹

2012

Bioinformatics

View full text Add to dashboard Cite

Group contributions to the solvation free energy from MST continuum calculations

Cited by 8 publications

References 26 publications

4-Dimethylaminochalcone as a f luorescent probe: Quantum chemical calculations of its interaction with the environment

4-Dimethylaminochalcone as a f luorescent probe: Quantum chemical calculations of its interaction with the environment

Dielectric continuum methods for quantum chemistry

Using Molecular Modelling to Study Interactions Between Molecules with Biological Activity

Contact Info

Product

Resources

About