Molecular Electrostatics

Náray‐Szabó, Gábor; Ferenczy, György G.

doi:10.1021/cr00036a002

Cited by 400 publications

(205 citation statements)

References 83 publications

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“…The electrostatic potential converges with increasing size of basis sets, whereas the Mulliken analysis does not. Nonetheless, the Mulliken populations parallel the electrostatic potential surfaces (21,22). Molecular electrostatics have become an important way to visualize electron density on the surface of a molecule.…”

Section: Resultsmentioning

confidence: 97%

Quantum-mechanical calculations of the stabilities of fluxional isomers of C ₄ H\documentclass[12pt]{minimal}\usepackage{amsmath}\usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy}\usepackage{mathrsfs}\setlength{\oddsidemargin}{-69pt}\begin{document}\begin{equation}{\mathrm{_{7}^{+}}}\end{equation}\end{document} in solution

Casanova

Kent

Goddard

et al. 2002

Proc. Natl. Acad. Sci. U.S.A.

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Although numerous quantum calculations have been made over the years of the stabilities of the fluxional isomers of C 4 H 7 ؉ , none have been reported for other than the gas phase (which is unrealistic for these ionic species) that exhibit exceptional fluxional properties in solution. To be sure, quantum-mechanical calculations for solutions are subject to substantial uncertainties, but nonetheless it is important to see whether the trends seen for the gas-phase C 4H7 ؉ species are also found in calculations for polar solutions. Of the C4H 7 ؉ species, commonly designated bisectedcyclopropylcarbinyl 1, unsym-bicyclobutonium 2, sym-bicyclobutonium 3, allylcarbinyl 4, and pyramidal structure 6, the most advanced gas-phase calculations available thus far suggest that the order of stability is 1 > 2 > 3 Ͼ Ͼ 4 Ͼ Ͼ 6 with barriers of only Ϸ1 kcal͞mol for interconversions among 1, 2, and 3. We report here that, when account is taken of solvation, 2 turns out to be slightly more stable than 1 or 3 in polar solvents. The pattern of the overall results is unexpected, in that despite substantial differences in structures and charge distributions between the primary players in the C 4H7 ؉ equilibria and the large differences in solvation energies calculated for the solvents considered, the differential solvent effects from species to species are rather small.

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Section: Resultsmentioning

confidence: 97%

Quantum-mechanical calculations of the stabilities of fluxional isomers of C ₄ H\documentclass[12pt]{minimal}\usepackage{amsmath}\usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy}\usepackage{mathrsfs}\setlength{\oddsidemargin}{-69pt}\begin{document}\begin{equation}{\mathrm{_{7}^{+}}}\end{equation}\end{document} in solution

Casanova

Kent

Goddard

et al. 2002

Proc. Natl. Acad. Sci. U.S.A.

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“…Thus, the electronic study of peptides was performed using MEPs [36]. MEPs have been shown to provide reliable information, both on the interaction sites of molecules with point charges and on the comparative reactivities of those sites [36,37]. More positive potentials reflect nucleus predominance, while less positive values represent rearrangements of electronic charges and lone pairs of electrons.…”

Section: Molecular Electrostatic Potentials (Meps)mentioning

confidence: 99%

“…More positive potentials reflect nucleus predominance, while less positive values represent rearrangements of electronic charges and lone pairs of electrons. The fundamental application of this study is the analysis of non-covalent interactions [37], mainly by investigating the electronic distribution in the molecule. Thus, this methodology was used to evaluate the electronic distribution around molecular surface for peptides reported here.…”

Section: Molecular Electrostatic Potentials (Meps)mentioning

confidence: 99%

Penetratin and derivatives acting as antifungal agents

Masman

Rodrı́guez

Raimondi

et al. 2009

European Journal of Medicinal Chemistry

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The synthesis, in vitro evaluation, and conformational study of RQIKIWFQNRRMKWKKeNH 2 (penetratin) and related derivatives acting as antifungal agents are reported. Penetratin and some of its derivatives displayed antifungal activity against the human opportunistic pathogenic standardized ATCC strains Candida albicans and Cryptococcus neoformans as well as clinical isolates of C. neoformans. Among the compounds tested, penetratin along with the nonapeptide RKWRRKWKKeNH 2 and the tetrapeptide RQKKeNH 2 exhibited significant antifungal activities against the Cryptococcus species. A comprehensive conformational analysis on the peptides reported here using three different approaches, molecular mechanics, simulated annealing and molecular dynamics simulations, was carried out. The experimental and theoretical results allow us to identify a topographical template which may provide a guide for the design of new compounds with antifungal characteristics against C. neoformans.

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“…It has previously been shown that noncovalent interactions are predominantly electrostatic in nature (Feynman, 1939;Hunt, 1990;Naray-Szabo & Ferenczy, 1995). The TAAM allows the calculation of the unbiased ESP and Ees, and should help to shed some light on reactivity, crystal packing, solvation and molecular recognition.…”

Section: Electrostatic Potential and Electrostatic Interaction Energymentioning

confidence: 99%

Transferable aspherical atom model refinement of protein and DNA structures against ultra-high-resolution X-ray data

Malińska¹,

Dauter²

2015

Acta Cryst Sect A

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In contrast to the independent-atom model (IAM), in which all atoms are assumed to be spherical and neutral, the transferable aspherical atom model (TAAM) takes into account the deformed valence charge density resulting from chemical bond formation and the presence of lone electron pairs. Both models can be used to refine small and large molecules, e.g. proteins and nucleic acids, against ultrahigh-resolution X-ray diffraction data. The University at Buffalo theoretical databank of aspherical pseudo-atoms has been used in the refinement of an oligopeptide, of Z-DNA hexamer and dodecamer duplexes, and of bovine trypsin. The application of the TAAM to these data improves the quality of the electron-density maps and the visibility of H atoms. It also lowers the conventional R factors and improves the atomic displacement parameters and the results of the Hirshfeld rigid-bond test. An additional advantage is that the transferred charge density allows the estimation of Coulombic interaction energy and electrostatic potential.

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Molecular Electrostatics

Cited by 400 publications

References 83 publications

Penetratin and derivatives acting as antifungal agents

Transferable aspherical atom model refinement of protein and DNA structures against ultra-high-resolution X-ray data

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