Probing the Influence of Solvation Entropy on Li+/Li Redox in Aprotic Electrolytes

2019 ◽  
Keyword(s):  
Solvation Entropy

scholarly journals Optimal Relabeling of Water Molecules and Single-Molecule Entropy Estimation

Biophysica ◽  
2021 ◽  
Vol 1 (3) ◽  
pp. 279-296
Author(s):  
Federico Fogolari ◽  
Gennaro Esposito
Keyword(s):  
Single Molecule ◽  
Degrees Of Freedom ◽  
Water Molecules ◽  
Maximum Information ◽  
Nearest Neighbours ◽  
Biomolecular Simulations ◽  
Solvent Molecules ◽  
Solvation Entropy ◽  
Dynamics Simulations ◽  
Internal Degrees Of Freedom

Estimation of solvent entropy from equilibrium molecular dynamics simulations is a long-standing problem in statistical mechanics. In recent years, methods that estimate entropy using k-th nearest neighbours (kNN) have been applied to internal degrees of freedom in biomolecular simulations, and for the rigorous computation of positional-orientational entropy of one and two molecules. The mutual information expansion (MIE) and the maximum information spanning tree (MIST) methods were proposed and used to deal with a large number of non-independent degrees of freedom, providing estimates or bounds on the global entropy, thus complementing the kNN method. The application of the combination of such methods to solvent molecules appears problematic because of the indistinguishability of molecules and of their symmetric parts. All indistiguishable molecules span the same global conformational volume, making application of MIE and MIST methods difficult. Here, we address the problem of indistinguishability by relabeling water molecules in such a way that each water molecule spans only a local region throughout the simulation. Then, we work out approximations and show how to compute the single-molecule entropy for the system of relabeled molecules. The results suggest that relabeling water molecules is promising for computation of solvation entropy.

On the coupling between the dynamics of protein and water

2017 ◽  
Vol 19 (12) ◽  
pp. 8243-8257 ◽  
Author(s):  
Yulian Gavrilov ◽  
Jessica D. Leuchter ◽  
Yaakov Levy
Keyword(s):  
Thermodynamic Stability ◽  
Flexible Protein ◽  
Solvation Entropy

The solvation entropy of flexible protein regions is higher than that of rigid regions and contributes differently to the overall thermodynamic stability.

scholarly journals Estimation of Solvation Entropy and Enthalpy via Analysis of Water Oxygen–Hydrogen Correlations

2015 ◽  
Vol 11 (11) ◽  
pp. 5090-5102 ◽  
Author(s):  
Camilo Velez-Vega ◽  
Daniel J. J. McKay ◽  
Tom Kurtzman ◽  
Vibhas Aravamuthan ◽  
Robert A. Pearlstein ◽  
...  
Keyword(s):  
Water Oxygen ◽  
Solvation Entropy

Topological and spatial aspects of the hydration of solutes of extreme solvation entropy

1999 ◽  
Vol 60 (4) ◽  
pp. 4482-4495 ◽  
Author(s):  
Dan L. Bergman ◽  
Alexander P. Lyubartsev ◽  
Aatto Laaksonen
Keyword(s):  
Solvation Entropy
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