Results 31 to 40 of about 28,557 (281)

A calorimetric investigation for the bindings of mushroom tyrosinase to p-phenylene-bis dithiocarbamate and xanthates [PDF]

Journal of the Serbian Chemical Society, 2013
A comprehensive, simple and rapid thermodynamic study on the interaction of Mushroom Tyrosinase, MT, with three iso-alkyldithiocarbonates (xanthates), as sodium salts, C3H7OCS2Na (I), C4H9OCS2Na (II), C5H11OCS2Na (III) and p-phenylene-bis ...
Rezaei Behbehani Gholam Reza, Mehreshtiagh Melisa, Barzegar Lyla, Saboury Akbar Ali   +3 more
doaj   +1 more source

$\mathcal {C}-$IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids

, 2016
We present a coarse-graining strategy that we test for aqueous mixtures. The method uses pair-wise cumulative coordination as a target function within an iterative Boltzmann inversion (IBI) like protocol.
de Oliveira, Tiago E., Junghans, Christoph, Kremer, Kurt, Mukherji, Debashish, Netz, Paulo A.   +4 more
core   +1 more source

Volatile Metal Complexes

CHIMIA, 1994
The thermodynamics of the formation of gaseous metal complexes and their solvation in nonaqueous solvents is briefly reviewed.
Franzpeter Emmenegger
doaj   +2 more sources

Quasi-chemical study of Be$^{2+}$(aq) speciation

, 2003
Be$^{2+}$(aq) hydrolysis can to lead to the formation of multi-beryllium clusters, but the thermodynamics of this process has not been resolved theoretically.
Alderighi, Becke, Breneman, Bruno, D Asthagiri, Fontenot, Frisch, Grabowski, Hashimoto, Kresse, Kresse, Kresse, Lawrence R Pratt, Marcos, Marcus, Markham, Martin, Marx, Marx, Marx, Paulaitis, Pearson, Pratt, Probst, Probst, Rempe, Rempe, Sanner, Stefanovich, Tissandier, Vanderbilt, Yoon   +31 more
core   +2 more sources

Propagation of uncertainty in physicochemical data to force field predictions

Physical Review Research, 2020
The solvation free energy (SFE) is a key property in the thermodynamics of chemical processes. It can be evaluated using molecular simulations with good statistical accuracy. However, force field predictions exhibit systematic errors due to uncertainties
Ahmet Yildirim, Mohammad Mehdi Ghahremanpour, David van der Spoel   +2 more
doaj   +1 more source

Effects of Ion Solvation on the Miscibility of Binary Polymer Blends [PDF]

, 2008
We study the effects of adding salt ions on the miscibility of a binary blend of polymers having different dielectric constants. The competition between the preference of the ions to be solvated by the component of the higher dielectric constant and the ...
Wang, Zhen-Gang
core   +1 more source

Structural insights into an engineered feruloyl esterase with improved MHET degrading properties

FEBS Letters, EarlyView.
A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa, Konstantinos Makryniotis, Theofani‐Iosifina Sousani, Evangelos Topakas, Vangelis Daskalakis, Maria Dimarogona   +5 more
wiley   +1 more source

How interface geometry dictates water's thermodynamic signature in hydrophobic association

, 2011
As a common view the hydrophobic association between molecular-scale binding partners is supposed to be dominantly driven by entropy. Recent calorimetric experiments and computer simulations heavily challenge this established paradigm by reporting that ...
Dzubiella, Joachim
core   +1 more source

A methionine‐lined active site governs carbocation stabilization and product specificity in a bacterial terpene synthase

FEBS Letters, EarlyView.
This study reveals a unique active site enriched in methionine residues and demonstrates that these residues play a critical role by stabilizing carbocation intermediates through novel sulfur–cation interactions. Structure‐guided mutagenesis further revealed variants with significantly altered product profiles, enhancing pseudopterosin formation. These
Marion Ringel, Carl P. O. Helmer, Shani Zev, Ronja Driller, Emily Buhr, Markus Reinbold, Renana Schwartz, Gabriel Foley, Mikael Boden, Daniel Garbe, Gerhard Schenk, Dan Thomas Major, Bernhard Loll, Thomas Brück   +13 more
wiley   +1 more source

Compensation Relationships in the Solvation Thermodynamics of Proton Acceptors in Aliphatic Alcohols

Liquids
Solvent association and solute–solvent complexation are known to influence the relationship between the thermodynamic functions of solvation, known as the compensation relationship.
Boris N. Solomonov, Mansur B. Khisamiev, Mikhail I. Yagofarov   +2 more
doaj   +1 more source