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
Interrelationships between Conformational Dynamics and the Redox Chemistry of S-Nitrosothiols
TL;DR: The S-nitrosoths derived from glutathione and N-acetyl-d,l-penicillamine, which also are demonstrated to undergo facile electrochemical and chemical denitrosylation, are characterized by X-ray diffraction, vibrational spectroscopy, electrochemistry, and spectroelectrochemistry.
Journal ArticleDOI
Theory, Spectroscopy, and Crystallographic Analysis of S-Nitrosothiols: Conformational Distribution Dictates Spectroscopic Behavior
Michael D. Bartberger,K. N. Houk,Steven C. Powell,Joseph D. Mannion,Kenneth Y. Lo,and Jonathan S. Stamler,Eric J. Toone +6 more
Journal ArticleDOI
Communication: The distinguishable cluster approximation
Daniel Kats,Frederick R. Manby +1 more
TL;DR: A method that accurately describes strongly correlated states and captures dynamical correlation is presented, called the distinguishable cluster approximation, which smoothly dissociates difficult cases such as the nitrogen molecule, with the modest N(6) computational cost of CCSD.
Journal ArticleDOI
Potential therapeutic uses for S-nitrosothiols.
G. Richardson,N. Benjamin +1 more
TL;DR: Although RSNOs have many theoretically useful properties, there are also many aspects of their biochemistry that need to be addressed before their therapeutic potential can be fully realized.
Journal ArticleDOI
The distinguishable cluster approximation
Daniel Kats,Frederick R. Manby +1 more
TL;DR: The distinguishable cluster approximation (DCA) as mentioned in this paper is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of particle distinguishability between dissociated fragments, whilst retaining the key desirable properties of particle-hole symmetry, size extensivity, invariance to rotations within the occupied and virtual spaces, and exactness for two-electron subsystems.