Journal ArticleDOI
Cyclocreatine, an anticancer and neuroprotective agent. Spectroscopic, structural and theoretical study
Reinaldo Pis-Diez,Beatriz S. Parajón-Costa,Carlos A. Franca,Oscar E. Piro,Eduardo E. Castellano,Ana C. González-Baró +5 more
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TLDR
In this article, the structural, spectroscopic and theoretical study of cyclocreatine (1-carboxymethyl-2-iminoimidazolidine, CyCre) has been performed prompted by the biological relevance of the molecule and its potential role as a ligand in biometalic compounds.About:
This article is published in Journal of Molecular Structure.The article was published on 2010-06-30. It has received 2 citations till now. The article focuses on the topics: Molecular geometry & Monoclinic crystal system.read more
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Cyclocreatine Transport by SLC6A8 , the Creatine Transporter, in HEK293 Cells, a Human Blood-Brain Barrier Model Cell, and CCDSs Patient-Derived Fibroblasts
Tatsuki Uemura,Shingo Ito,Takeshi Masuda,Hiroko Shimbo,Tomohide Goto,Hitoshi Osaka,Takahito Wada,Pierre-Olivier Couraud,Sumio Ohtsuki +8 more
TL;DR: The present study suggests that cyclocreatine is a CRT substrate, where CRT is the predominant contributor to influx of cyclOCreatine into the brain at the BBB.
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A new zwitterionic, water soluble, Re(I) complex: Synthesis, spectroscopic and computational characterization
Héctor Hernando Martínez Saavedra,Carlos A. Franca,Gabriela Petroselli,Rosa Erra-Balsells,Gustavo T. Ruiz,Ezequiel Wolcan +5 more
TL;DR: In this paper, a new water soluble Re(I) complex with a zwitterionic structure, Bu 4 N[(bpy)Re(CO) 3 (dcbpy), was successfully synthesized and characterized by elemental analysis, 1 H NMR, FTIR and ESI.
References
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Journal ArticleDOI
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
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Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
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Density-functional exchange-energy approximation with correct asymptotic behavior.
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
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Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.