L-Alanyl-L-alanine in the zwitterionic state: structures determined in the presence of explicit water molecules and with continuum models using density functional theory

1999 ◽  
Vol 240 (1-2) ◽  
pp. 63-77 ◽  
Author(s):  
M Knapp-Mohammady ◽  
K.J Jalkanen ◽  
F Nardi ◽  
R.C Wade ◽  
S Suhai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Continuum Models ◽  
Water Molecules ◽  
Functional Theory ◽  
Explicit Water

scholarly journals Hydration Dependent Band Gap Tunability of Self-Assembled Phenylalanine-Tryptophan Nanotubes

2020 ◽  
Author(s):  
Hugo Souza ◽  
Antonio Chaves Neto ◽  
Francisco Sousa ◽  
Rodrigo Amorim ◽  
Alexandre Reily Rocha ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Electronic Properties ◽  
Building Block ◽  
Density Functional ◽  
Tight Binding ◽  
Water Molecules ◽  
Confined Water ◽  
Functional Theory ◽  
Tight Binding Method

In this work, we investigate the effects of building block separation of Phenylalanine-Tryptophan nanotube induced by the confined water molecules on the electronic properties using density-functional theory based tight-binding method. <div><br></div>

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.

Density Functional Theory Based Modeling of the Corrosion on Iron Surfaces

2013 ◽  
Vol 58 (2) ◽  
pp. 321-323 ◽  
Author(s):  
N. Nunomura ◽  
S. Sunada
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Atomic Orbital ◽  
Atomic Layer ◽  
Iron Surface ◽  
Basis Set ◽  
Water Molecules ◽  
Aqueous Corrosion ◽  
Functional Theory ◽  
Adsorption Of Water

In order to understand the first steps of the aqueous corrosion of iron, we have performed density functional theory (DFT) based calculations for water molecules and pre-covered oxygen on iron surface. The surface structure is modeled by iron atomic layer and vacuum region, and then oxygen atom and water molecules are displaced on the surface. Self consistent DFT calculations were performed using a numerical atomic orbital basis set and a norm-conserve pseudopotential method. According to our calculations, with increasing surface oxygen coverage, the iron surface is found to be not activated, which leads to a feeble adsorption of water molecules on iron surface. Our results show that the surface covered oxygen exerts an influence on the adsorption of water molecules on iron surface.

A density functional theory study of the hydration of calcium ions confined in the interlayer space of montmorillonites

2014 ◽  
Vol 13 (04) ◽  
pp. 1450028 ◽  
Author(s):  
Zhaoyang Lou ◽  
Houbin Liu ◽  
Yao Zhang ◽  
Yingfeng Meng ◽  
Qun Zeng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Interlayer Space ◽  
Negative Charge ◽  
Internal Surface ◽  
Water Molecules ◽  
Surrounding Water ◽  
Functional Theory ◽  
Internal Surfaces

The structures of Ca2+hydrates in the interlayer space of montmorillonites (MMT) were studied by periodic density functional theory (DFT) calculations under the GGA/PBE approximation. Affected by the internal surfaces, which are rich of negative charge, the Ca2+hydration exhibits different behaviors from that in gas phase. The Ca2+is located at the six-oxygen-ring (SOR) on the internal surface in dry MMT, while the incoming water molecules bind with the Ca2+, the O atoms on surface, and/or with each other. The water molecules have a tendency of forming a hydrogen bond (HB) network that connects the upper and lower surfaces. Attracted by surrounding water molecules, the Ca2+gradually moves outward with increasing number of water molecules. Moreover, the hydration energy (EH) of Ca2+is determined not only by the interaction between Ca2+and H2O , but also by that among Ca2+, H2O and the surfaces. As a result, the EHhas only small changes for additional incoming water molecules, in contrast to the great and monotonic decrease in gas phase.

Sign in / Sign up

Export Citation Format

Share Document