Results 61 to 70 of about 118,468 (305)

Benchmark {\em ab initio} energy profiles for the gas-phase S$_N$2 reactions Y$^-$ + CH$_3$X $\to$ CH$_3$Y + X$^-$ (X,Y = F,Cl,Br). Validation of hybrid DFT methods [PDF]

, 2000
The energetics of the gas-phase S$_N$2 reactions Y$^-$ + CH$_3$X $\longrightarrow$ CH$_3$Y + X$^-$ (where X,Y = F, Cl, Br), were studied using (variants on) the recent W1 and W2 {\em ab initio} computational thermochemistry methods.
de Oliveira, Glênisson, Martin, Jan M. L., Parthiban, Srinivasan   +2 more
core   +2 more sources

Phosphatidylinositol 4‐kinase as a target of pathogens—friend or foe?

FEBS Letters, EarlyView.
This graphical summary illustrates the roles of phosphatidylinositol 4‐kinases (PI4Ks). PI4Ks regulate key cellular processes and can be hijacked by pathogens, such as viruses, bacteria and parasites, to support their intracellular replication. Their dual role as essential host enzymes and pathogen cofactors makes them promising drug targets.
Ana C. Mendes, Guilherme M. Azevedo, Amanda P. Barcellos, Diana Bahia   +3 more
wiley   +1 more source

The mechanics of active clays circulated by salts, acids and bases: Comprehensive version [PDF]

, 2007
An elastic-plastic model that accounts for electro-chemo-mechanical couplings in clays, due to the presence of dissolved salts and acids and bases, is developed here for the first time.
Gajo, Alessandro, Loret, Benjamin
core  

Electrostatic colloid-membrane complexation

, 2003
We investigate numerically and on the scaling level the adsorption of a charged colloid on an oppositely charged flexible membrane. We show that the long ranged character of the electrostatic interaction leads to a wrapping reentrance of the complex as ...
Ahearn A., Felgner J., Hui S. W., Lin A. J., Nelson D., Netz R. R., Osserman R., Stegmann T., Xu Y.   +8 more
core   +1 more source

Computational Study of Copper(II) Complexation and Hydrolysis in Aqueous Solutions Using Mixed Cluster/Continuum Models [PDF]

, 2009
We use density functional theory (B3LYP) and the COSMO continuum solvent model to characterize the structure and stability of the hydrated Cu(II) complexes [Cu(MeNH_2)(H_2O)_(n−1)]^(2+) and [Cu(OH)_x(H_2O)_(n−x)]^(2−x) (x = 1−3) as a function of metal ...
Bryantsev, Vyacheslav S., Diallo, Mamadou S., Goddard, William A., III   +2 more
core   +2 more sources

Skyrme–Faddeev Instantons on Complex Surfaces [PDF]

Communications in Mathematical Physics, 2014
The authors study a conformally invariant \(\sigma_2\)-variational problem for a map \(\varphi:(M^4,g)\to (N,h)\). The map \(\varphi\) is an instanton solution for the strongly coupled Skyrme and Faddeev models if it is a stable smooth critical point of the \(\sigma_2\) (finite) energy \(\mathcal{E}_{\sigma_2}(\varphi)= \int_M|\wedge^2d\varphi|^2v_g\).
Slobodeanu, R., Svensson, M.
openaire   +3 more sources

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

Determination of intrinsic equilibrium constants at an alumina/electrolyte interface [PDF]

Journal of the Serbian Chemical Society, 2004
Intrinsic ionization and complexation constants at an alumina/electrolyte interface were studied by the site binding model, while the sorption of alkali cations from aqueous solutions was interpreted by the triple-layer model.
SLOBODAN K. MILONJIC, ZAKLINA N. TODOROVIC   +1 more
doaj  

Complexation with Polysaccharides Enhances the Stability of Isolated Anthocyanins

Foods, 2023
Isolated anthocyanins have limited colonic bioavailability due to their instability as free forms. Thus, many methods have been fabricated to increase the stability of anthocyanins.
Wenyi Fu, Shiyu Li, Harrison Helmick, Bruce R. Hamaker, Jozef L. Kokini, Lavanya Reddivari   +5 more
doaj   +1 more source

Protein-mediated dethreading of a biotin-functionalised pseudorotaxane [PDF]

, 2014
In this article, we describe the synthesis of new biotin-functionalised naphthalene derivatives 3 and 4 and their complexation behaviour with avidin and neutravidin using a range of analytical techniques.
Caldwell, S.T., Cooke, G., Cooper, A., Fitzpatrick, B., Khaled, B., Maclean, C., Nutley, M., Rabani, G., Riehle, M., Rotello, V.M., Smith, B.O., Woisel, P.   +11 more
core   +3 more sources