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).
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Journal ArticleDOI
S-nitrosation/Denitrosation in Cardiovascular Pathologies: Facts and Concepts for the Rational Design of S-nitrosothiols
TL;DR: S-nitrosothiols entrapment in innovative formulations (films, gels, microparticles, nanoparticles) is an emerging field in order to stabilise and protect them, and to deliver •NO under a sustained release at the targeted site.
Journal ArticleDOI
Protein Control of S-Nitrosothiol Reactivity: Interplay of Antagonistic Resonance Structures
TL;DR: In this paper, a ligand effect map (LEM) approach is proposed to estimate the environment effects on the SNO groups in proteins without performing electronic structure calculi cation.
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A spin-adapted size-extensive state-specific multi-reference perturbation theory. I. Formal developments.
TL;DR: This paper delineates the issues pertaining to the spin-adaptation of the working equations of the SA-SSMRPT2, starting from SSMRCC, which would allow us to incorporate essentially any type open-shell configuration-state functions (CSF) within the CAS.
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On the possible biological relevance of HSNO isomers: a computational investigation
TL;DR: The results suggest that the formation of HSNO in biological milieu can lead to various derivative species with their own, possibly biologically relevant, activity.
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Multireference perturbation theory can predict a false ground state
TL;DR: Prediction of a false ground state with popular variants of multireference perturbation theory (CASPT2 and MRMP) is reported for a remarkably simple chemical system: the Sc(2) molecule.