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PubMed Journals Articles About "Dynamic Switch Inactive Leads Excited State Pathway Active" RSS

23:22 EST 19th January 2020 | BioPortfolio

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Showing "dynamic switch inactive leads excited state pathway active" PubMed Articles 1–25 of 27,000+

A dynamic switch in inactive p38γ leads to an excited state on pathway to an active kinase.

The inactive state of mitogen activated protein kinases (MAPKs) adopts an open conformation while the active state exists in a compact form stabilized by phosphorylation. In the active state, eukaryotic kinases undergo breathing motions related to substrate binding and product release that have not previously been detected in the inactive state. However, docking interactions of partner proteins with inactive MAPK kinases exhibit allostery in binding of activating kinases: interactions at a site distant from...


Carotenoid Nuclear Reorganization and Interplay of Bright and Dark Excited States.

We report quantum chemical calculations using multireference perturbation theory (MRPT) with the density matrix renormalization group (DMRG) plus photothermal deflection spectroscopy measurements to investigate the manifold of carotenoid excited states and establish their energies relative to the bright state (S2) as a function of nuclear reorganization. We conclude that the primary photophysics and function of carotenoids are determined by interplay of only the bright (S2) and lowest-energy dark (S1) state...

Role of Electrostatics in Influencing the Pathway by Which the Excited State of Ru(bpy) Is Deactivated by Ferrocene Derivatives.

Excited states of tris(2,2'-bipyridine)ruthenium(II), [Ru(bpy)], can be deactivated by a wide range of ferrocene derivatives. The pathway by which deactivation takes place, either energy transfer (EnT) or electron transfer (ET), depends on several factors inherent to each specific donor-acceptor (D···A) system. In this work, we provide mechanistic insight into bimolecular quenching between [Ru(bpy)] and several ferrocene (Fc) derivatives in a variety of solvents. By introducing various functional groups ...


Tracking excited states in wave function optimization using density matrices and variational principles.

We present a method for finding individual excited states' energy stationary points in complete active space self-consistent field theory that is compatible with standard optimization methods and highly effective at overcoming difficulties due to root flipping and near- degeneracies. Inspired by both the maximum overlap method and recent progress in excited state variational principles, our approach combines these ideas in order to track individual excited states throughout the orbital optimization process....

Engineering Excited-State Interactions at Ultracold Temperatures.

Using a recently developed method for precisely controlling collision energy, we observe a dramatic suppression of inelastic collisions between an atom and ion (Ca+Yb^{+}) at low collision energy. This suppression, which is expected to be a universal phenomenon, arises when the spontaneous emission lifetime of the excited state is comparable to or shorter than the collision complex lifetime. We develop a technique to remove this suppression and engineer excited-state interactions. By dressing the system wit...

Blackbody Radiation-Induced Population Transfer Dynamics from Highly Vibrationally Excited Levels of the 0 () Ion-Pair State of I.

We report the decay dynamics from the highly excited vibrational levels of the 0 () ion-pair state of I. Strong UV fluorescence belonging to the 0 () → Σ transition was observed upon the excitation of the 0 () ( = 77 and 78) state. The vibrational levels populated in the 0 () state were found to be located at slightly higher energies than the vibrational levels of the laser-excited 0 () state. The vibrational levels populated in the 0 () state were restricted to those which have relatively large Fr...

Dramatic changes in the excited-state behaviour of the green fluorescent protein chromophore by a strong π-donating group through significantly lowering the excited-state potential energy surface with photoinduced intramolecular charge transfer.

A strong π-donating group like p-NMe2 dramatically changes the excited-state behavior of the green fluorescent protein (GFP) chromophore, such as realizing charge-transfer absorption and executing significant photoinduced intramolecular charge transfer (ICT), which makes a planar first singlet (S1) excited-state minimum disappear and significantly lowers the S1 excited-state potential energy surface (PES), leading to barrierless τ-torsion and φ-torsion excited-state relaxation and eliciting the φ-torsio...

Excited-state Aromaticity of Gold(III) Hexaphyrins with Metalation Effect Investigated by Time-resolved Electronic & Vibrational Spectroscopies.

Expanded porphyrins with proper metalation provided us with an excellent opportunity to study excited-state aromaticity. The coordinated metal helped us to observe the excited-state aromaticity in the triplet state by the heavy atom effect, but other metalation effects on the excited-state aromaticity were ambiguous. Here, the excited-state aromaticity of gold(III) hexaphyrins through the relaxation dynamics was revealed via the electronic and vibrational spectroscopy. The S Q states of gold [26]- and [28] ...

Ab Initio Analysis of Metal-Ligand Bonding in An(COT) with An=Th, U in Their Ground- and Core-Excited States.

Relativistic multireference ab initio wave function calculations with the restricted active space second-order perturbation theory (RASPT2) were performed on thorocene and uranocene to determine the actinide N -edge and carbon K-edge X-ray absorption near-edge structure (XANES) intensities and the metal-ligand orbital mixing in the ground state and core-excited states. Calculated spectral intensities show very good agreement with the experiments and therefore allow detailed and unambiguous assignment of the...

Prediction of Conformation Specific Thermostabilizing Mutations for Class A GPCRs.

G protein-coupled receptors (GPCRs) are highly flexible and prone to denaturation during protein extraction in detergents, and purification. This poses a huge challenge to purify conformationally homogenous solution of GPCRs. Thermostabilizing mutations have been used widely to purify and obtain crystal structures of several GPCRs. However, identifying thermostabilizing mutations for GPCRs remains a tedious and expensive task as the thermostabilizing mutations from one GPCR are not transferable among closel...

Serum Cortistatin Levels in Patients with Ocular Active and Ocular Inactive Behçet Disease.

: To evaluate serum cortistatin (CST) levels in patients with ocular active and ocular inactive Behçet disease (BD) and its relationship with disease activity. : 24 BD patients with ocular active, 24 BD patients with ocular inactive patients and 24 healthy control subjects were included in the study. : In ocular active and ocular inactive BD patients and healthy control subjects, the mean serum CST levels were 4.38 ± 1.63ng/ml, 5.46 ± 1.81ng/ml and 7.56 ± 1.73ng/ml, respectively. ESR, serum CRP, CST lev...

Excited-State Dynamics of Non-Luminecent and Luminescent π-Radicals.

Recently, the potential use of organic π-radicals (unpaired π-spin systems delocalized through π-conjugation) and related spin systems has been expanded to modern technological applications. The unique excited-state dynamics of organic π-radicals can be useful to improve the stability of photochemically unstable organic compounds, make the polarization transfer applicable to information technology, and achieve effective up-conversion of interest for luminescence bioimaging, among others. Furthermore, hi...

Branch site bulge conformations in domain 6 determine functional sugar puckers in group II intron splicing.

Although group II intron ribozymes are intensively studied the question how structural dynamics affects splicing catalysis has remained elusive. We report for the first time that the group II intron domain 6 exists in a secondary structure equilibrium between a single- and a two-nucleotide bulge conformation, which is directly linked to a switch between sugar puckers of the branch site adenosine. Our study determined a functional sugar pucker equilibrium between the transesterification active C2'-endo confo...

Exploiting singlet excited state conformation for rational design of highly efficient photoinduced electron transfer molecules.

In spite of the pivotal role of excited state electronic structures as regulation of photoinduced electron transfer (PET) process, the effect of excited state conformation on PET remains elusive. Here we exploit distinguishable emission characters of trans and cis singlet excited states of donor-acceptor-donor ensemble MTPAAZO to reveal that its PET efficiency and rate are closely depended on its singlet excited state conformation. The PET process occurs solely in cis conformation of MTPAAZO singlet excited...

The Electron Localization Function in Excited States: The case of the ultra-fast proton transfer of the salicylidene methylamine.

The physical characterization of the chemical bond in the ground state has been a central theme to theoretical chemistry. Among many techniques, quantum chemical topology (QCT) has emerged as a robust technique to understand the features of the chemical bond and electron organization within molecules. One consolidate tool within QCT is the topological analysis of the electron localization function (ELF). Most research on ELF and chemical bond has focused either on singlet ground states or the first excited ...

Insight into the mechanism of allosteric activation of PI3Kα by oncoprotein K-Ras4B.

Ras is a key member in the superfamily of small GTPase. Transforming between GTP-bound active state and GDP-bound inactive state in response to exogenous signals, Ras serves as a binary switch in various signaling pathways. One of its downstream effectors is phosphatidylinositol-4,5-bisphosphate 3-kinase α (PI3Kα), which phosphorylates phosphatidylinositol 4,5-bisphosphate into phosphatidylinositol 3,4,5-trisphosphate in the PI3K/Akt/mTOR pathway and mediates an array of important cellular activities incl...

Constraining the complexity of promoter dynamics using fluctuations in gene expression.

Gene expression is an inherently stochastic process with transcription of mRNAs often occurring in bursts: short periods of activity followed by typically longer periods of inactivity. While a simple model involving switching between two promoter states has been widely used to analyze transcription dynamics, recent experimental observations have provided evidence for more complex kinetic schemes underlying bursting. Specifically, experiments provide evidence for complexity in promoter dynamics during the sw...

Optical Coherence Tomography Angiography Findings in Active and Inactive Ocular Behçet Disease.

: To study macular microvascular changes in ocular Behçet disease (OBD) using optical coherence tomography angiography (OCTA). : Quantitative and qualitative analyses of OCTA were performed on 23 OBD patients with active or inactive uveitis and compared with healthy controls. : Deep capillary plexus (DCP) is the most frequently involved in OBD (p < 0.001). Its vessel density (VD) is reduced compared with controls in both active (p < 0.007) and inactive uveitis (p = 0.03). In inactive uveitis, VD is inverse...

Designed Negative Feedback from Transiently formed Catalytic Nanostructures.

Highly dynamic and complex systems of microtubules undergo substrate induced change of conformation which leads to polymerization. Due to the augmented catalytic potential at the polymerized state, rapid hydrolysis of the substrate is observed leading to catastrophe, thus realising the out-of-equilibrium state. We report a simple synthetic mimic of these dynamic natural systems, where similar substrate induced conformational change is observed and a transient helical morphology is accessed. Further, augment...

Serum active 1,25(OH)D, but not inactive 25(OH)D vitamin D levels are associated with cardiometabolic and cardiovascular disease risk in psoriasis.

Vitamin D exists as an inactive 25-hydroxyvitamin D (25(OH)D) in the bloodstream, which is converted to active 1,25-dihydroxyvitaminD (1,25(OH)D) in target tissues. Cohort studies reporting cardiovascular disease among individuals with low vitamin D are inconsistent and solely measure 25(OH)D. Psoriasis, a chronic inflammatory disease, is a vitamin D deficient state and is associated with increased cardiovascular disease risk. While serum 25(OH)D is routinely measured, we hypothesized that measurement of 1,...

Switching states: dynamic remodelling of polarity complexes as a toolkit for cell polarization.

Polarity is defined by the segregation of cellular components along a defined axis. To polarize robustly, cells must be able to break symmetry and subsequently amplify these nascent asymmetries. Finally, asymmetric localization of signaling molecules must be translated into functional regulation of downstream effector pathways. Central to these behaviors are a diverse set of cell polarity networks. Within these networks, molecules exhibit varied behaviors, dynamically switching among different complexes and...

Low Temperature Spectra and DFT Modeling of Ru(II)-bipyridine Complexes with Cyclometalated Ancillary Ligands: The Excited State Spin-Orbit Coupling Origin of Variations in Emission Efficiencies.

The 77K emission spectra of cyclometalated ruthenium(II)-2,2'-bipyridine (CM-Ru-bpy) chromophores are very similar to those of related Ru-bpy complexes with am(m)ine or diimmine ancillary ligands and DFT modeling confirms that the lowest energy triplet metal to ligand charge transfer (3MLCT) excited states of CM-Ru-bpy and related Ru-bpy complexes have very similar electronic configurations. However, the phosphorescence decay efficiencies of CM-Ru-bpy excited states are about twice those of the conventional...

Probing excited conformational states of nucleic acids by nitrogen CEST NMR spectroscopy.

Characterizing low-populated and short-lived excited conformational states has become increasingly important for understanding mechanisms of RNA function. Interconversion between RNA ground and excited conformational states often involves base pairing rearrangements that lead to changes in the hydrogen-bond network. Here, we present two N chemical exchange saturation transfer (CEST) NMR experiments that utilize protonated and non-protonated nitrogens, which are key hydrogen-bond donors and acceptors, for ch...

Observation of an Excited B_{c}^{+} State.

Using pp collision data corresponding to an integrated luminosity of 8.5  fb^{-1} recorded by the LHCb experiment at center-of-mass energies of sqrt[s]=7, 8, and 13 TeV, the observation of an excited B_{c}^{+} state in the B_{c}^{+}π^{+}π^{-} invariant-mass spectrum is reported. The observed peak has a mass of 6841.2±0.6(stat)±0.1(syst)±0.8(B_{c}^{+})  MeV/c^{2}, where the last uncertainty is due to the limited knowledge of the B_{c}^{+} mass. It is consistent with expectations of the B_{c}^{*...

Mid-IR non-volatile silicon photonic switches using nanoscale Ge2Sb2Te5 embedded in SOI waveguide.

We propose and numerically analyze the hybrid Si-GeSbTestrip waveguide switches for Mid-IR wavelength of 2.1 µm. The switches investigated are one input-one output (on-off) type and one input-two outputs (directional coupler) type. The reversible transition between the switch states is achieved by inducing the phase transition from crystalline to amorphous and vice-versa by application of voltage pulses. The approach of embedding the nanoscale active material GeSbTewithin the Si waveguide is taken to enhan...


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