Results 51 to 60 of about 988,957 (292)

Are Multicentre Bond Indices and Related Quantities Reliable Predictors of Excited-State Aromaticity?

Molecules, 2020
Systematic scrutiny is carried out of the ability of multicentre bond indices and the NOEL-based similarity index dAB to serve as excited-state aromaticity criteria.
Robert Ponec, David L. Cooper, Peter B. Karadakov   +2 more
doaj   +1 more source

Extended RPA with ground-state correlations in a solvable model

, 2004
The ground states and excited states of the Lipkin model hamiltonian are calculated using a new theoretical approach which has been derived from an extended time-dependent Hartree-Fock theory known as the time-dependent density-matrix theory (TDDM). TDDM
M. Gong, M. Tohyama, M. Tohyama, M. Tohyama, M. Tohyama, M. Tohyama, M. Tohyama, P. Ring, P. Schuck, S. Takahara   +9 more
core   +3 more sources

Conserved structural motifs in PAS, LOV, and CRY proteins regulate circadian rhythms and are therapeutic targets

FEBS Letters, EarlyView.
Cryptochrome and PAS/LOV proteins play intricate roles in circadian clocks where they act as both sensors and mediators of protein–protein interactions. Their ubiquitous presence in signaling networks has positioned them as targets for small‐molecule therapeutics. This review provides a structural introduction to these protein families.
Eric D. Brinckman, Anna E. Lester, Brian D. Zoltowski   +2 more
wiley   +1 more source

C-PCM study of solvent influence on the ground and excited state structures of borazanaphthalene

Results in Chemistry
In this research, the borazanaphthalene molecule is optimized at the ground state (S0), first singlet (S1), and triplet (T1) excited states using the M062X/6-311G(d,p) level of theory. The excited states were determined by the time-dependent DFT (TD-DFT)
Reza Ghiasi, Mohammad Nikbakht
doaj   +1 more source

Self-consistent fragmented excited states of trapped condensates

, 2003
Self-consistent excited states of condensates are solutions of the Gross-Pitaevskii (GP) equation and have been amply discussed in the literature and related to experiments.
A. I. Streltsov, D. L. Feder, L. P. Pitaevskii, L. S. Cederbaum, N. N. Bogoliubov, P. W. Courteille, R. D’Agosta   +6 more
core   +1 more source

Sequence determinants of RNA G‐quadruplex unfolding by Arg‐rich regions

FEBS Letters, EarlyView.
We show that Arg‐rich peptides selectively unfold RNA G‐quadruplexes, but not RNA stem‐loops or DNA/RNA duplexes. This length‐dependent activity is inhibited by acidic residues and is conserved among SR and SR‐related proteins (SRSF1, SRSF3, SRSF9, U1‐70K, and U2AF1).
Naiduwadura Ivon Upekala De Silva, Puspa Kunwar, Md Ibnul Rifat Rahman, Joanna Koryo Kwao, Nathan Lehman, Zihan Zhang, Trenton Paul, Claire Cheng, Nicholas Truex, Hui‐Ting Lee, Jun Zhang   +10 more
wiley   +1 more source

Excited state Rényi entropy and subsystem distance in two-dimensional non-compact bosonic theory. Part II. Multi-particle states

Journal of High Energy Physics, 2021
We study the excited state Rényi entropy and subsystem Schatten distance in the two-dimensional free massless non-compact bosonic field theory, which is a conformal field theory.
Jiaju Zhang, M. A. Rajabpour
doaj   +1 more source

Nonadiabatic Derivative Couplings Calculated Using Information of Potential Energy Surfaces without Wavefunctions: Ab Initio and Machine Learning Implementations

Molecules, 2023
In this work, we implemented an approximate algorithm for calculating nonadiabatic coupling matrix elements (NACMEs) of a polyatomic system with ab initio methods and machine learning (ML) models.
Wen-Kai Chen, Sheng-Rui Wang, Xiang-Yang Liu, Wei-Hai Fang, Ganglong Cui   +4 more
doaj   +1 more source

Radially Excited States of $\eta_c$

, 2014
In the framework of chiral quark model, the mass spectrum of $\eta_c(ns) (n=1,...,6)$ is studied with Gaussian expansion method. With the wave functions obtained in the study of mass spectrum, the open flavor two-body strong decay widths are calculated ...
Ping, Jialun, Wang, Hui, Yan, Zhaozhao
core   +1 more source

Structural instability impairs function of the UDP‐xylose synthase 1 Ile181Asn variant associated with short‐stature genetic syndrome in humans

FEBS Letters, EarlyView.
The Ile181Asn variant of human UDP‐xylose synthase (hUXS1), associated with a short‐stature genetic syndrome, has previously been reported as inactive. Our findings demonstrate that Ile181Asn‐hUXS1 retains catalytic activity similar to the wild‐type but exhibits reduced stability, a looser oligomeric state, and an increased tendency to precipitate ...
Tuo Li, Pedro A. Sánchez‐Murcia, Bernd Nidetzky   +2 more
wiley   +1 more source