Cooperativity and anticooperativity in ion‐water interactions. Implications in the aqueous solvation of ions

ChemPhysChem ◽  
2021 ◽  
Author(s):  
Arturo Sauza-de la Vega ◽  
Tomás Rocha-Rinza ◽  
José Manuel Guevara-Vela
Keyword(s):  
Solvation Of Ions ◽  
Aqueous Solvation

The effects of charge transfer on the aqueous solvation of ions

2012 ◽  
Vol 137 (4) ◽  
pp. 044511 ◽  
Author(s):  
Marielle Soniat ◽  
Steven W. Rick
Keyword(s):  
Charge Transfer ◽  
Solvation Of Ions ◽  
Aqueous Solvation

Solvation of ions by dipolar aprotic solvents and water. A CNDO/2 study

1985 ◽  
Vol 50 (11) ◽  
pp. 2493-2508 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Binary Mixtures ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ternary Mixtures ◽  
Aprotic Solvents ◽  
Quantum Chemical Method ◽  
Solvation Of Ions ◽  
Dipolar Aprotic Solvents

Solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions has been studied in binary mixtures with dimethyl sulphoxide, dimethylformamide, acetonitrile and water, and in ternary mixtures of the organic solvents with water. The CNDO/2 quantum chemical method was used to calculate the energies of solvation, molecular structures and charge distributions for the complexes acetonitrile...ion (1:1, 2:1, 4:1), dimethyl sulphoxide...ion (1:1), dimethylformamide...ion (1:1), and acetonitrile (dimethyl sulphoxide, dimethylformamide)...ion...water (1:1:1).

scholarly journals COSMO-RS for aqueous solvation and interfaces

2016 ◽  
Vol 407 ◽  
pp. 152-158 ◽  
Author(s):  
Andreas Klamt
Keyword(s):  
Aqueous Solvation

scholarly journals Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies

2012 ◽  
Vol 137 (12) ◽  
pp. 124101 ◽  
Author(s):  
Jaydeep P. Bardhan ◽  
Pavel Jungwirth ◽  
Lee Makowski
Keyword(s):  
Response Model ◽  
Free Energies ◽  
Solvation Of Ions

Preferential Solvation of Ions in Mixed Solvents

1986 ◽  
Vol 150 (1) ◽  
pp. 113-122 ◽  
Author(s):  
Dip Singh Gill ◽  
Suvarcha Chauhan ◽  
Mohinder Singh Chauhan
Keyword(s):  
Preferential Solvation ◽  
Mixed Solvents ◽  
Solvation Of Ions

scholarly journals Aqueous Solvation Dynamics at Metal Oxide Surfaces

2006 ◽  
Vol 110 (15) ◽  
pp. 7835-7844 ◽  
Author(s):  
Erwin Portuondo-Campa ◽  
Andreas Tortschanoff ◽  
Frank van Mourik ◽  
Jacques-Edouard Moser ◽  
Andreas Kornherr ◽  
...  
Keyword(s):  
Metal Oxide ◽  
Oxide Surfaces ◽  
Solvation Dynamics ◽  
Metal Oxide Surfaces ◽  
Aqueous Solvation

Aqueous solvation of HgClOH. Stepwise DFT solvation and Born–Oppenheimer molecular dynamics studies of the HgClOH–(H2O)24 complex

2014 ◽  
Vol 16 (18) ◽  
pp. 8455-8464 ◽  
Author(s):  
J. I. Amaro-Estrada ◽  
L. Maron ◽  
A. Ramírez-Solís
Keyword(s):  
Molecular Dynamics ◽  
Systematic Study ◽  
Aqueous Solvation

We address the aqueous solvation of HgClOH through a systematic study of stepwise hydration considering the HgClOH–(H2O)n structures with n = 1–24.

scholarly journals Solvents to Fragments to Drugs: MD Applications in Drug Design

Molecules ◽  
2018 ◽  
Vol 23 (12) ◽  
pp. 3269 ◽  
Author(s):  
Lucas Defelipe ◽  
Juan Arcon ◽  
Carlos Modenutti ◽  
Marcelo Marti ◽  
Adrián Turjanski ◽  
...  
Keyword(s):  
Binding Free Energy ◽  
Mixed Solvents ◽  
Md Simulations ◽  
Binding Mode ◽  
Condensed State ◽  
Protein Targets ◽  
Drug Candidates ◽  
Interaction Sites ◽  
Aqueous Solvation ◽  
The Common

Simulations of molecular dynamics (MD) are playing an increasingly important role in structure-based drug discovery (SBDD). Here we review the use of MD for proteins in aqueous solvation, organic/aqueous mixed solvents (MDmix) and with small ligands, to the classic SBDD problems: Binding mode and binding free energy predictions. The simulation of proteins in their condensed state reveals solvent structures and preferential interaction sites (hot spots) on the protein surface. The information provided by water and its cosolvents can be used very effectively to understand protein ligand recognition and to improve the predictive capability of well-established methods such as molecular docking. The application of MD simulations to the study of the association of proteins with drug-like compounds is currently only possible for specific cases, as it remains computationally very expensive and labor intensive. MDmix simulations on the other hand, can be used systematically to address some of the common tasks in SBDD. With the advent of new tools and faster computers we expect to see an increase in the application of mixed solvent MD simulations to a plethora of protein targets to identify new drug candidates.

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