Results 71 to 80 of about 1,006,885 (295)

Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method

, 2015
Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomistic simulations over the past years.
Aradi, Balint, Lutsker, Vitalij, Niehaus, Thomas A.   +2 more
core   +1 more source

Time after time – circadian clocks through the lens of oscillator theory

FEBS Letters, EarlyView.
Oscillator theory bridges physics and circadian biology. Damped oscillators require external drivers, while limit cycles emerge from delayed feedback and nonlinearities. Coupling enables tissue‐level coherence, and entrainment aligns internal clocks with environmental cues.
Marta del Olmo, Carolin Ector, Hanspeter Herzel   +2 more
wiley   +1 more source

An upstream open reading frame regulates expression of the mitochondrial protein Slm35 and mitophagy flux

FEBS Letters, EarlyView.
This study reveals how the mitochondrial protein Slm35 is regulated in Saccharomyces cerevisiae. The authors identify stress‐responsive DNA elements and two upstream open reading frames (uORFs) in the 5′ untranslated region of SLM35. One uORF restricts translation, and its mutation increases Slm35 protein levels and mitophagy.
Hernán Romo‐Casanueva, Ariann E. Mendoza‐Martínez, P. Abril Medina‐Flores, Carlos Campero‐Basaldua, Alexander DeLuna, Soledad Funes   +5 more
wiley   +1 more source

In situ molecular organization and heterogeneity of the Legionella Dot/Icm T4SS

FEBS Letters, EarlyView.
We present a nearly complete in situ model of the Legionella Dot/Icm type IV secretion system, revealing its central secretion channel and identifying new components. Using cryo‐electron tomography with AI‐based modeling, our work highlights the structure, variability, and mechanism of this complex nanomachine, advancing understanding of bacterial ...
Przemysław Dutka, Yuxi Liu, Stefano Maggi, Debnath Ghosal, Jue Wang, Prashant P. Damke, Stephen D. Carter, Wei Zhao, Sukhithasri Vijayrajratnam, Joseph P. Vogel, Carrie L. Shaffer, Grant J. Jensen   +11 more
wiley   +1 more source

Au/TiO2(110) interfacial reconstruction stability from ab initio

, 2011
We determine the stability and properties of interfaces of low-index Au surfaces adhered to TiO2(110), using density functional theory energy density calculations.
Akita T., Amrendra V., Blöchl P. E., Boccuzzi F., Bond G. C., Chetty N., Cosandey F., Dallas R. Trinkle, Diebold U., Grunwaldt J.-D., Haruta M., Haruta M., Haruta M., Hayashi T., Kohn W., Kresse G., Kresse G., Lopez N., Methfessel M., Min Yu, Monkhorst H. J., Okazaki K., Pabisiak T., Pang C. L., Perdew J. P., Pillay D., Shi H., Shibata N., Sivaramakrishnan S., Valden M., Wahlström E., Wang Y., Winterbottom W. L., Yang Z., Yu M., Yu M.   +35 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

The Systems Polyethylene and Polypropylene – CNTs Nanofillers: Quantum-chemical Modeling and Experimental Characteristics

Фізика і хімія твердого тіла
The purpose of this work was to investigate the interaction of graphene-like nanoclusters with fragments of polymers of the same nature, but of a slightly different structure, for example, polyethylene (PE) and polypropylene (PP), experimentally and ...
Yu.I. Sementsov, Hao Tang, Dongxing Wang, E.M. Demianenko, M.I. Terets, K.O. Ivanenko, O.M. Ignatenko, S.M. Makhno, N.V. Sigareva, S.V. Zhuravskyi, Yu.V. Hrebelna, О.А. Cherniuk, M.T. Kartel   +12 more
doaj   +1 more source

Applications of density matrix in the fractional quantum mechanics

, 2010
The many-body space fractional quantum system is studied using the density matrix method. We give the new results of the Thomas-Fermi model, and obtain the quantum pressure of the free electron gas.
Arfken, Diener, Dong, Dong, Dong, Dong, Dong, Electronic, Eschrig, Feynman, Griffiths, Guo, Jianping Dong, Kac, Kilbas, Kleinert, Kusnezov, Landau, Laskin, Laskin, Laskin, Laskin, Laskin, Mandelbrot, Metzler, Naber, Ortigueira, Podlubny, Rabei, Robert, Tarasov, Walsh, Wang, West, West, West   +35 more
core   +1 more source

Cell wall target fragment discovery using a low‐cost, minimal fragment library

FEBS Letters, EarlyView.
LoCoFrag100 is a fragment library made up of 100 different compounds. Similarity between the fragments is minimized and 10 different fragments are mixed into a single cocktail, which is soaked to protein crystals. These crystals are analysed by X‐ray crystallography, revealing the binding modes of the bound fragment ligands.
Kaizhou Yan, Mathew Stanley, Olawale Raimi, Andrew T. Ferenbach, Helge C Dorfmueller, Daan M. F. van Aalten   +5 more
wiley   +1 more source

A Diagonally Updated Limited-Memory Quasi-Newton Method for the Weighted Density Approximation

Computation, 2017
We propose a limited-memory quasi-Newton method using the bad Broyden update and apply it to the nonlinear equations that must be solved to determine the effective Fermi momentum in the weighted density approximation for the exchange energy density ...
Matthew Chan, Rogelio Cuevas-Saavedra, Debajit Chakraborty, Paul W. Ayers   +3 more
doaj   +1 more source