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Cholesky Decomposition and the Second-Derivative Two-Electron Integrals Required for the Computation of Magnetizabilities Using Gauge-Including Atomic Orbitals.
J Phys Chem A
January 2025
Department Chemie, Johannes Gutenberg-Universität Mainz, Duesbergweg 10-14, D-55128 Mainz, Germany.
The computation of magnetizability tensors using gauge-including atomic orbitals is discussed in the context of Cholesky decomposition (CD) for the two-electron repulsion integrals with a focus on the involved doubly differentiated integrals. Three schemes for their handling are suggested: the first exploits the density fitting (DF) aspect of Cholesky decomposition, the second uses expressions obtained by differentiating the CD expression for the unperturbed two-electron integrals, while the third addresses the issue that the first two schemes are not able to represent the doubly differentiated integrals with arbitrary accuracy. This scheme uses a separate Cholesky decomposition for the cross terms in the doubly differentiated two-electron integrals.
View Article and Find Full Text PDFMulti-domain predictors of grip strength differentiate individuals with and without alcohol use disorder.
Addict Biol
November 2024
Department of Psychiatry & Behavioral Sciences, Stanford University, Stanford, CA, USA.
Article Synopsis
- Grip strength is a key health indicator, especially in individuals with alcohol use disorder (AUD), but factors influencing its decline in AUD have not been studied.
- A research study analyzed data from 53 control participants and 110 individuals with AUD (including 53 with HIV) to identify factors that predict grip strength.
- Key predictors for grip strength included brain structure measurements and health metrics, with unique factors identified for both controls and AUD participants, highlighting the importance of understanding different influences on grip strength in these groups.
Chemical inhibition of stomatal differentiation by perturbation of the master-regulatory bHLH heterodimer via an ACT-Like domain.
Nat Commun
October 2024
Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Nagoya, Aichi, Japan.
Article Synopsis
- Selective manipulation of protein interactions with chemical compounds can help understand and control plant development processes, particularly the differentiation of stomata, which are crucial for plant growth.
- The study introduces Stomidazolone, a unique compound that binds to the MUTE protein—a key regulator of stomatal differentiation—and disrupts its interaction with another protein, SCREAM.
- Through structural modeling and engineering, the researchers created modified MUTE proteins that resist Stomidazolone, demonstrating a method to potentially control stomatal development in plants.
Quadrupole Coupling of Circular Rydberg Qubits to Inner Shell Excitations.
Phys Rev Lett
September 2024
5. Physikalisches Institut and Center for Integrated Quantum Science and Technology, Universität Stuttgart, Pfaffenwaldring 57, 70569 Stuttgart, Germany.
Article Synopsis
- Divalent atoms have potential for improved control in quantum simulation and computing due to a second valence electron, with circular Rydberg atoms being especially promising for avoiding autoionization.
- A specific experiment used electric quadrupole coupling between a metastable 4D_{3/2} level and a high-n circular Rydberg qubit in ^{88}Sr atoms, measuring a small differential level shift with advanced interferometry techniques.
- The study demonstrated effective qubit coherence maintenance despite continuous photon scattering, opening new avenues for laser cooling and further manipulation of Rydberg atoms in quantum computing.
Exploring the dynamics and interactions of the N-myc transactivation domain through solution nuclear magnetic resonance spectroscopy.
Biochem J
November 2024
Astbury Centre for Structural Molecular Biology, School of Molecular and Cellular Biology, Faculty of Biological Sciences, University of Leeds, Leeds LS2 9JT, U.K.
Myc proteins are transcription factors crucial for cell proliferation. They have a C-terminal domain that mediates Max and DNA binding, and an N-terminal disordered region culminating in the transactivation domain (TAD). The TAD participates in many protein-protein interactions, notably with kinases that promote stability (Aurora-A) or degradation (ERK1, GSK3) via the ubiquitin-proteasome system.
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