On the aqueous solvation of AsO(OH)3vs. As(OH)3. Born–Oppenheimer molecular dynamics density functional theory cluster studies

2018 ◽  
Vol 20 (24) ◽  
pp. 16568-16578 ◽  
Author(s):  
A. Ramírez-Solís ◽  
J. I. Amaro-Estrada ◽  
C. I. León-Pimentel ◽  
J. Hernández-Cobos ◽  
S. E. Garrido-Hoyos ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Aqueous Solvation ◽  
First Time

BOMD simulations were used to reveal the hydration features of As(OH)3 and (for the first time) AsO(OH)3 in aqueous solution.

scholarly journals Supramolecular Complexes of Cucurbiturils with Second Group Metal Salts and Hydrates and Histamine

INEOS OPEN ◽  
2021 ◽  
Vol 4 ◽  
Author(s):  
Yu. A. Borisov ◽  
◽  
S. S. Kiselev ◽  
Keyword(s):  
Aqueous Solution ◽  
Density Functional Theory ◽  
Density Functional ◽  
Metal Salts ◽  
Supramolecular Complexes ◽  
Water Molecules ◽  
Functional Theory ◽  
Guest Molecules ◽  
First Time ◽  
Formation Energies

The interaction of cucurbiturils (Q6, Q7, and Q8) with Ca and Ba chlorides and iodides are studied for the first time by density functional theory. The thermodynamic parameters for the formation of host–guest complexes are calculated. The structures of complexes of Q6 and Q7 with one and two guest molecules are established. The energy parameters for the transfer of Be2+ and Ba2+ cations from an aqueous solution into the cavity of Q7 containing n water molecules are defined. The dependences of the formation energies for complexes Q7WnBe2+ and Q7WnBa2+ on the number of water molecules are shown to be parabolic, with the energy minima at n = 5 and n = 6, respectively. It is found that Q7 can form in an aqueous solution supramolecular complexes with protonated histamine (HA) and neutral histamine in the presence of Ca2+ ions.

scholarly journals The mechanism of aquaporin inhibition by gold compounds elucidated by biophysical and computational methods

2017 ◽  
Vol 53 (27) ◽  
pp. 3830-3833 ◽  
Author(s):  
Andreia de Almeida ◽  
Andreia F. Mósca ◽  
Darren Wragg ◽  
Margot Wenzel ◽  
Paul Kavanagh ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Computational Methods ◽  
Density Functional ◽  
Electrochemical Studies ◽  
Functional Theory ◽  
Mechanism Of Inhibition ◽  
Gold Compounds ◽  
First Time

The mechanism of inhibition of water and glycerol permeation via human aquaglyceroporin-3 (AQP3) by gold(iii) complexes has been described, for the first time, using molecular dynamics (MD), combined with density functional theory (DFT) and electrochemical studies.

Aqueous Solvation of SmI3: A Born–Oppenheimer Molecular Dynamics Density Functional Theory Cluster Approach

2018 ◽  
Vol 57 (5) ◽  
pp. 2843-2850 ◽  
Author(s):  
Alejandro Ramirez-Solis ◽  
Jorge Iván Amaro-Estrada ◽  
Jorge Hernández-Cobos ◽  
Laurent Maron
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Cluster Approach ◽  
Functional Theory ◽  
Aqueous Solvation

scholarly journals The influence of the grafted aryl groups on the solvation properties of the graphyne and graphdiyne - a MD study

2019 ◽  
Vol 17 (1) ◽  
pp. 703-710 ◽  
Author(s):  
Avni Berisha
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Density Functional Theory ◽  
Density Functional ◽  
Phenyl Group ◽  
Functional Theory ◽  
Adsorption Sites ◽  
Water As Solvent ◽  
Non Covalent Interactions ◽  
Covalent Interactions

AbstractThe mechanism of the adsorption and grafting of diazonium cations onto the surface of graphyne and graphdiyne was investigated using Density Functional Theory (DFT). The adsorption energy (both in vacuum and water as solvent) of the phenyl diazonium cation was evaluated at three different positions of the graphyne and graphdiyne surface. Moreover, the lowest energy adsorption sites were used to calculate and plot Non-covalent Interactions (NCI). The Bond Dissociation Energy (BDE) results (up to 66 kcal/mol) for the scission of the phenyl group support the remarkable stability of the grafted layer. As both of these materials are non-dispersible in aqueous solution, in this work through the use of Molecular Mechanics (MM) and Molecular Dynamics (MD) we explored also the effect of the grafted substituted aryl groups derived from aryldiazonium salts onto the solvation properties of these materials.

scholarly journals A method to calculate redox potentials relative to the normal hydrogen electrode in nonaqueous solution by using density functional theory-based molecular dynamics

2015 ◽  
Vol 17 (40) ◽  
pp. 27103-27108 ◽  
Author(s):  
Ryota Jono ◽  
Yoshitaka Tateyama ◽  
Koichi Yamashita
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Density Functional Theory ◽  
Density Functional ◽  
Md Simulation ◽  
Redox Potentials ◽  
Hydrogen Electrode ◽  
Functional Theory ◽  
Normal Hydrogen Electrode ◽  
Normal Hydrogen

We demonstrate the redox potential calculations relative to the normal hydrogen electrode (NHE) in non-aqueous solution by density functional theory based molecular dynamics (DFT-MD) simulation.

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