Journal ArticleDOI
Structural properties and isomerisation of simple S-nitrosothiols: ab initio studies with a simplified treatment of correlation effects
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In this paper, the structure-stability relationship in S-Nitrosothiols (RSNOs) that govern their activity in vivo is not well understood, and useful structural information is provided.Abstract:
Despite the enormous biological significance, the structure-stability relationship in S-Nitrosothiols (RSNOs) that govern their activity in vivo is not well understood We provide useful structuralread more
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Journal Article
Protein Control of S-Nitrosothiol Reactivity: Interplay of Antagonistic Resonance Structures B
TL;DR: It is suggested that RSNO reactions in vivo should be tightly controlled by the protein environment via modulation of the RSNO electronic structure through a 'ligand effect map' (LEM) approach.
Journal Article
Double, Rydberg and Charge Transfer Excitations from Pairing Matrix Fluctuation and Particle-Particle Random Phase Approximation
TL;DR: In this article, the pairing matrix fluctuation was used to estimate the excitation energies of the N-electron system through particle-particle random phase approximation (pp-RPA) and particleparticle Tamm-Dancoff approximation(pp-TDA).
References
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Journal ArticleDOI
A state-specific multi-reference coupled cluster formalism with molecular applications
TL;DR: A state-specific coupled cluster method based on a reference function composed of determinants spanning a complete active space (CAS) that is expected to provide a uniform description over a wide range of molecular geometries.
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Molecular Applications of a Size-Consistent State-Specific Multireference Perturbation Theory with Relaxed Model-Space Coefficients.
TL;DR: The results indicate the smooth performance of the state-specific perturbative formalisms in and around the region of intruders in the PES, indicating their suitability in bypassing intruders.
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Characterization of potential S-nitrosylation sites in the myocardium.
Mark J. Kohr,Angel Aponte,Junhui Sun,Guanghui Wang,Elizabeth Murphy,Marjan Gucek,Charles Steenbergen +6 more
TL;DR: This study provides novel information regarding the constitutive SNO proteome of the myocardium, as well as potential myocardial SNO sites, and yields additional information on theSNO sites for many key proteins involved in myocardIAL contraction, metabolism, and cellular signaling.
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Approximately spin-projected geometry optimization method and its application to di-chromium systems
Yasutaka Kitagawa,Toru Saito,M. Ito,Mitsuo Shoji,Kenichi Koizumi,Shusuke Yamanaka,Takashi Kawakami,Mitsutaka Okumura,Kizashi Yamaguchi +8 more
TL;DR: In this article, a geometry optimization method based on Yamaguchi's approximate spin projection (AP) procedure is presented, which can eliminate the effect of spin contamination from the broken-symmetry (BS) solution, is applied to the Cr dimer model and the Cr 2 O 2 CCH 3 ) 4 (OH 2 ) 2 complex.
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Generation of HNO and HSNO from nitrite by heme-iron-catalyzed metabolism with H₂S.
TL;DR: The mechanism of the last process has recently been studied in detail, and has demonstrated that thiols (cysteine and gluthathione) stimulate water-soluble Fe-porphyrins to have nitrite reductase activity through an oxygen atom transfer (OAT)mechanism (Scheme 1) that leads to increased nitrite reduction activity.