Impact of Charge Correlation, Chain Rigidity, and Chemical Specific Interactions on the Behavior of Weak Polyelectrolytes in Solution

2019 ◽  
Vol 123 (42) ◽  
pp. 8872-8888 ◽  
Author(s):  
Andrea Tagliabue ◽  
Lorella Izzo ◽  
Massimo Mella
Keyword(s):  
Specific Interactions ◽  
Chain Rigidity ◽  
Weak Polyelectrolytes

Grand-Reaction Method for Simulations of Ionization Equilibria and Ion Partitioning in a Broad Range of pH and Ionic Strength

2019 ◽  
Author(s):  
Jonas Landsgesell ◽  
Oleg Rud ◽  
Pascal Hebbeker ◽  
Raju Lunkad ◽  
Peter Košovan ◽  
...  
Keyword(s):  
Mean Field ◽  
Coarse Grained ◽  
Reactive System ◽  
Acid Base ◽  
Buffer Solution ◽  
Reaction Method ◽  
Ionization Equilibria ◽  
Coarse Grained Simulations ◽  
Ph Range ◽  
Weak Polyelectrolytes

We introduce the grand-reaction method for coarse-grained simulations of acid-base equilibria in a system coupled to a reservoir at a given pH and concentration of added salt. It can be viewed as an extension of the constant-pH method and the reaction ensemble, combining explicit simulations of reactions within the system, and grand-canonical exchange of particles with the reservoir. Unlike the previously introduced methods, the grand-reaction method is applicable to acid-base equilibria in the whole pH range because it avoids known artifacts. However, the method is more general, and can be used for simulations of any reactive system coupled to a reservoir of a known composition. To demonstrate the advantages of the grand-reaction method, we simulated a model system: A solution of weak polyelectrolytes in equilibrium with a buffer solution. By carefully accounting for the exchange of all constituents, the method ensures that all chemical potentials are equal in the system and in the multi-component reservoir. Thus, the grand-reaction method is able to predict non-monotonic swelling of weak polyelectrolytes as a function of pH, that has been known from mean-field predictions and from experiments but has never been observed in coarse-grained simulations. Finally, we outline possible extensions and further generalizations of the method, and provide a set of guidelines to enable safe usage of the method by a broad community of users.<br><br>

Fragment MO Calculations on Specific Interactions between AhR and TCDD for Beluga and Tern

2009 ◽  
Vol 10 ◽  
pp. 63-75
Author(s):  
Satoshi Miyagi ◽  
Eri Yoshikawa ◽  
Kenichi Dedachi ◽  
Satoshi Itoh ◽  
Mitsuko Ishihara-Sugano ◽  
...  
Keyword(s):  
Specific Interactions ◽  
Mo Calculations

Influence of medium on alkaline hydrolysis of succinic acid monomethyl and monopropyl esters

1980 ◽  
Vol 45 (11) ◽  
pp. 2873-2882
Author(s):  
Vladislav Holba ◽  
Ján Benko
Keyword(s):  
Succinic Acid ◽  
Kinetic Parameters ◽  
Alkaline Hydrolysis ◽  
Specific Interactions ◽  
Nonaqueous Media ◽  
The Media ◽  
Kinetics Of ◽  
Hydrolysis Of

The kinetics of alkaline hydrolysis of succinic acid monomethyl and monopropyl esters were studied in mixed aqueous-nonaqueous media at various temperatures and ionic strengths. The results of measurements are discussed in terms of electrostatic and specific interactions between the reactants and other components of the reaction mixture. The kinetic parameters in the media under study are related to the influence of the cosolvent on the solvation sphere of the reactants.

Specific Interactions and Environment Flexibility Tune Protein Stability under Extreme Crowding

2021 ◽  
Author(s):  
Marina Katava ◽  
Guillaume Stirnemann ◽  
Maria Pachetti ◽  
Simone Capaccioli ◽  
Alessandro Paciaroni ◽  
...  
Keyword(s):  
Protein Stability ◽  
Specific Interactions

scholarly journals Tissue-specific interactions between nuclear proteins and the aminopeptidase N promoter.

1991 ◽  
Vol 266 (27) ◽  
pp. 18089-18096
Author(s):  
J. Olsen ◽  
L. Laustsen ◽  
U. Kärnström ◽  
H. Sjöström ◽  
O. Norén
Keyword(s):  
Aminopeptidase N ◽  
Nuclear Proteins ◽  
Specific Interactions ◽  
Tissue Specific
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