Results 41 to 50 of about 28,557 (281)

Complexation of lithium and sodium cations with B-phosphorylate ethers, modelling terminal groups of organophosphorus podands. An experimental and theoretical study [PDF]

, 1992
The organophosphorus compounds o-Ph2P(O)C6H4OCH3 and Ph2P(O)C2H4OCH3, which are analogs of podands' terminal groups, have been synthesized. The thermodynamic characteristics of their complexation with LiNCS and NaNCS in acetonitrile were obtained by ...
Baulin, V.E., Elshof, J.E. ten, Glebov, A.S., Solovev, V.P., Tsvetkov, E.N., Varnek, A.A.   +5 more
core   +3 more sources

pH‐mediated activation of the lysosomal arginine sensor SLC38A9

FEBS Letters, EarlyView.
Cells monitor nutrient levels via the lysosomal transporter SLC38A9 to activate the mechanistic target of rapamycin complex 1 (mTORC1). This study reveals that SLC38A9 function is regulated by pH. We identified histidine 544 as a critical pH sensor that undergoes conformational changes to control amino acid efflux from lysosomes; therefore, it ...
Xuelang Mu, Ampon Sae Her, Tamir Gonen
wiley   +1 more source

Thermodynamics of Ag(I) Complex Formations with 2-Mercaptoimidazole in Water−Dimethyl Sulfoxide Solvents

Inorganics, 2023
The stability of coordination compounds of metal ions with ligands is of fundamental importance for elaborating upon practical sensors for the detection and quantification of metal ions in environmental samples.
Surayo Bobosaidzoda, Anjuman Sodatdinova, Khazon Akimbekova, Diana Alister, Evgeniy Molchanov, Yuriy Marfin, Tatyana Usacheva, Safarmamad Safarmamadzoda   +7 more
doaj   +1 more source

Inclusion of Enclosed Hydration Effects in the Binding Free Energy Estimation of Dopamine D3 Receptor Complexes

, 2019
Confined hydration and conformational flexibility are some of the challenges encountered for the rational design of selective antagonists of G-protein coupled receptors. We present a set of C3-substituted (-)-stepholidine derivatives as potent binders of
Cordone, Pierpaolo, Gadhiya, Satishkumar, Gallicchio, Emilio, Harding, Wayne W., Kurtzman, Tom, Pal, Rajat Kumar, Ramsey, Steve, Wickstrom, Lauren   +7 more
core   +2 more sources

Mechanical response of random heteropolymers [PDF]

, 2001
We present an analytical theory for heteropolymer deformation, as exemplified experimentally by stretching of single protein molecules. Using a mean-field replica theory, we determine phase diagrams for stress-induced unfolding of typical random ...
Best R., Binder K., Crooks G. E., Derrida B., Derrida B., Dill K. A., Geissler P. L., Grosberg A., Halperin A., Hummer G., Jarzynski C., Kantor Y., Klimov D. K., Klimov D. K., Li H., Marenduzzo D., Marszalek P. E., Mezard M., Oberhauser A. F., Paci E., Sfatos C. D., Shakhnovich E. I., Socci N. D., Tamashiro M. N., Vilgis T. A., Xiao L., Yang G.   +26 more
core   +2 more sources

Molecular dynamics simulations of positively selected codons in FcγRI reveal novel biochemical binding properties

FEBS Open Bio, EarlyView.
Evolutionary analysis across 32 placental mammals identified positive selection at residues H148 and W149 in the immune receptor FcγR1. Ancestral reconstruction combined with molecular dynamics simulations reveals how these mutations may influence receptor structure and dynamics, providing insight into the evolution of antibody recognition and immune ...
David A. Young, Omar Arias‐Gaguancela, Fiona Gibson, Morgan Grainger, Jodie Score, Amit Nathubhai, Mauricio Cafiero, Lee Richard Machado   +7 more
wiley   +1 more source

Entropy Effects in Intermolecular Associations of Crown-Ethers and Cyclodextrins with Amino Acids in Aqueous and in Non-Aqueous Media

Entropy, 2021
The analysis of the ratios of entropy and enthalpy characteristics and their contributions to the change in the Gibbs energy of intermolecular interactions of crown ethers and cyclodextrins with amino acids is carried out.
Tatyana Usacheva, Irina Terekhova, Diana Alister, Mikhail Agafonov, Natalya Kuranova, Dmitry Tyurin, Valentin Sharnin   +6 more
doaj   +1 more source

Thermodynamic anomalies in a lattice model of water: Solvation properties

, 2005
We investigate a lattice-fluid model of water, defined on a 3-dimensional body-centered cubic lattice. Model molecules possess a tetrahedral symmetry, with four equivalent bonding arms. The model is similar to the one proposed by Roberts and Debenedetti [
C. Buzano, Eisenberg D., Franks F., M. Pretti   +3 more
core   +1 more source

Mechanochemical Synthesis and Characterization of Nanostructured ErB4 and NdB4 Rare‐Earth Tetraborides

Advanced Engineering Materials, Volume 27, Issue 6, March 2025.
ErB4 and NdB4 nanostructured powders are produced by mechanochemical synthesis. 5 h mechanical alloying and 4 M HCl acid leaching are used in the production. ErB4 and NdB4 powders exhibit maximum magnetization of 0.4726 emu g−1 accompanied with an antiferromagnetic‐to‐paramagnetic phase transition at about TN = 18 K and 0.132 emu g−1 with a maximum at ...
Burçak Boztemur, Faruk Kaya, Bora Derin, Mustafa Lütfi Öveçoğlu, Ju Li, Duygu Ağaoğulları   +5 more
wiley   +1 more source

A molecular reconstruction approach to site-based 3D-RISM and comparison to GIST hydration thermodynamic maps in an enzyme active site.

PLoS ONE, 2019
Computed, high-resolution, spatial distributions of solvation energy and entropy can provide detailed information about the role of water in molecular recognition. While grid inhomogeneous solvation theory (GIST) provides rigorous, detailed thermodynamic
Crystal Nguyen, Takeshi Yamazaki, Andriy Kovalenko, David A Case, Michael K Gilson, Tom Kurtzman, Tyler Luchko   +6 more
doaj   +1 more source