scholarly journals Directly Relating Reduction Energies of Gaseous Eu(H2O)n3+,n= 55−140, to Aqueous Solution: The Absolute SHE Potential and Real Proton Solvation Energy

2009 ◽  
Vol 131 (37) ◽  
pp. 13328-13337 ◽  
Author(s):  
William A. Donald ◽  
Ryan D. Leib ◽  
Maria Demireva ◽  
Jeremy T. O’Brien ◽  
James S. Prell ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Solvation Energy ◽  
The Absolute ◽  
Proton Solvation

Changing the Interface Cementitious Materials/Aqueous Solution For Performing Electroosmosis

1987 ◽  
Vol 114 ◽  
Author(s):  
A. J. Kuin ◽  
H. N. Stein
Keyword(s):  
Aqueous Solution ◽  
Zeta Potential ◽  
Cementitious Materials ◽  
Absolute Value ◽  
Excess Water ◽  
The Absolute

ABSTRACTRemoval of excess water from cement/sand/water mixes can be effected by electroosmosis with an efficiency of several hundred g per Watt sec, if an additive is applied which increases the absolute value of the zeta potential.

STUDY OF ELASTIN SEQUENCES WITH SOLVENT INDUCED FORCE FIELD

2005 ◽  
Vol 16 (09) ◽  
pp. 1339-1346
Author(s):  
HANDAN ARKIN
Keyword(s):  
Aqueous Solution ◽  
Force Field ◽  
Root Mean Square ◽  
Global Minimum ◽  
Solvation Energy ◽  
Low Energy ◽  
Mean Square ◽  
Energy Term ◽  
Simulation Procedure ◽  
Ramachandran Plots

Conformational structures of two common repeat motifs Val1-Pro2-Gly3-Val4-Gly5 and Gly1-Leu2-Gly3-Gly4 of tropoelastin are investigated by using the multicanonical simulation procedure with solvation effects included energy force field. The effects of solvation energy term on the conformations are determined by analyzing Ramachandran plots. By minimizing the energy structures along the trajectory, the thermodynamically most stable low-energy microstates of the molecule in aqueous solution are determined and the root mean square deviations of these structures with respect to the global minimum are calculated.

scholarly journals Investigating the behaviors of corticosterone hormone in different solvents by using DFT calculations and experimental data

2019 ◽  
Vol 10 (1) ◽  
pp. 4876-4892
Keyword(s):  
Aqueous Solution ◽  
Dipole Moment ◽  
Dft Calculations ◽  
Gas Phase ◽  
Solvation Energy ◽  
The Other ◽  
Side Chain ◽  
Three Solutions ◽  
Vibrational Assignments ◽  
Methanol Solutions

In this work, structural, electronic, topological and vibrational properties of corticosterone hormone have been investigated in aqueous, ethanol and methanol solutions by using DFT calculations and experimental available infrared, attenuated total reflectance (ATR), Raman and Ultraviolet spectra. The properties predicted in the different solvents at the B3LYP/6-31G* level of theory were compared with those obtained in gas phase and, with others reported for steroids species at the same level of theory. The universal solvation model has evidenced higher solvation energy for corticosterone in aqueous solution and a higher value in methanol, as compared with the corresponding values to equilenin, equilin and estrone steroids in the same medium. Higher Mulliken charges on O atoms of C=O group of side chain are observed in the three solvents than the corresponding to C=O group of ring A while the MK charges on O atoms of OH group of ring C present higher values than the corresponding to O atoms of OH group of side chain. The natural bond orbital (NBO) studies have revealed a low stability of corticosterone in aqueous solution, as compared with the values in ethanol and methanol solutions, in total agreement with the higher solvation energy and dipole moment in this medium. On the other hand, the atoms in molecules (AIM) analyses support the lower stabilities of corticosterone in the three solutions because only five H bonds interactions different from of gas phase where six interactions are observed. The gap values suggests that corticosterone is most reactive in aqueous solution than the other solutions, as supported by the low stability and higher solvation energy and dipole moment values in this medium. This study shows clearly that the steroid species most reactive, equilenin and corticosterone, are characterized by a high global electrophilicity index value and low nucleophilicity index. Reasonable correlations in the predicted IR, Raman and UV spectra were observed, as compared with the corresponding experimental ones. Additionally, the complete vibrational assignments of all 159-vibration modes of corticosterone together with the harmonic force fields and force constants in the different media are for the first time presented.

SIMULATIONS OF PEPTIDE MODELS IN A SOLVENT

2004 ◽  
Vol 15 (02) ◽  
pp. 223-231 ◽  
Author(s):  
HANDAN ARKIN
Keyword(s):  
Aqueous Solution ◽  
Energy Landscape ◽  
Three Dimensional ◽  
Solvation Energy ◽  
Low Energy ◽  
Energy Term ◽  
Nmr Data ◽  
Peptide Models ◽  
Ramachandran Plots ◽  
Energy Landscape Paving

The three-dimensional structures of the heptapeptide deltorphin ( H - Tyr 1- D - Met 2- Phe 3- His 4- Leu 5- Met 6- Asp 7- NH 2) are studied in aqueous solution using Energy Landscape Paving (ELP) method. The effect of a solvation energy term on the conformations are determined by analyzing Ramachandran plots. The structures are compared with experimental NMR data. By minimizing the energy structures, the low-energy microstates of the molecule in aqueous solution are determined.

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