scholarly journals Kinetic pathways of water exchange in the first hydration shell of magnesium

2020 ◽  
Vol 152 (22) ◽  
pp. 224106 ◽  
Author(s):  
Nadine Schwierz
Keyword(s):  
Water Exchange ◽  
Hydration Shell ◽  
First Hydration Shell

Ab initio investigation of the first hydration shell of glucose

2020 ◽  
Vol 496 ◽  
pp. 108114
Author(s):  
Ran Song ◽  
Dong Chen ◽  
Chengxiang Suo ◽  
Zhiheng Guo
Keyword(s):  
Ab Initio ◽  
Hydration Shell ◽  
First Hydration Shell

On the size, shape and energetics of the hydration shell around alkanes

2021 ◽  
Author(s):  
Giuseppe Lanza ◽  
Maria Assunta Chiacchio
Keyword(s):  
Hydration Shell ◽  
Clathrate Hydrates ◽  
First Hydration Shell

A large breath of clathrate-like cages has been proposed as the very first hydration shell of alkanes. The cages include canonical structures commonly found in clathrate hydrates and many others,...

The Second Hydration Shell of Li+ in Aqueous LiI from X-Ray and MD Studies

1981 ◽  
Vol 36 (10) ◽  
pp. 1076-1082 ◽  
Author(s):  
T. Radnai ◽  
G. Pálinkás ◽  
Gy I. Szász ◽  
K. Heinzinger
Keyword(s):  
Hydration Shell ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Scattering Data ◽  
Water Molecules ◽  
Radial Distribution Functions ◽  
Partial Structure ◽  
X Ray ◽  
Total Structure ◽  
First Hydration Shell

Indications from a molecular dynamics simulation of a 2.2 molal LiI solution of the existence of a second hydration shell of Li+ have been checked by an x-ray investigation of the same solution. The scattering data are analysed via partial structure functions and radial distribution functions which have been obtained from a model fitted to the total structure function. Experiment and simulation agree on first neighbor ion-water distances. An octahedral arrangement of six water molecules in the first hydration shell of Li+ and additional twelve water molecules in the second shell have been verified by the experiment.

Ab initio investigation of the first hydration shell of protonated glycine

2014 ◽  
Vol 140 (8) ◽  
pp. 085103 ◽  
Author(s):  
Zhichao Wei ◽  
Dong Chen ◽  
Huiling Zhao ◽  
Yinli Li ◽  
Jichun Zhu ◽  
...  
Keyword(s):  
Ab Initio ◽  
Hydration Shell ◽  
First Hydration Shell

Quantum chemical MP2 results on some hydrates of cytosine: binding sites, energies and the first hydration shell

2015 ◽  
Vol 17 (44) ◽  
pp. 29880-29890 ◽  
Author(s):  
Géza Fogarasi ◽  
Péter G. Szalay
Keyword(s):  
Binding Sites ◽  
Quantum Chemical ◽  
Hydration Shell ◽  
Chemical Investigation ◽  
Quantum Chemical Investigation ◽  
First Hydration Shell

A detailed quantum chemical investigation was undertaken to obtain the structure and energetics of cytosine hydrates Cyt·nH2O, with n = 1 to 7 based on MP2(fc)/aug-cc-pVDZ calculations.

Polarization of Water in the First Hydration Shell of K+and Ca2+Ions

2008 ◽  
Vol 112 (35) ◽  
pp. 10786-10790 ◽  
Author(s):  
Denis Bucher ◽  
Serdar Kuyucak
Keyword(s):  
Hydration Shell ◽  
First Hydration Shell

A Molecular Dynamics Study of the Structure of an Aqueous CsF Solution

1983 ◽  
Vol 38 (2) ◽  
pp. 214-224 ◽  
Author(s):  
Gy. I. Szász ◽  
K. Heinzinger
Keyword(s):  
Molecular Dynamics ◽  
Hydration Shell ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Water Model ◽  
Water Molecules ◽  
Heat Of Solution ◽  
Average Temperature ◽  
Experimental Density ◽  
First Hydration Shell

Abstract A molecular dynamics simulation of a 2.2 molal aqueous CsF solution has been performed employing the ST2 water model. The basic periodic cube with a sidelength of 18.50 Å contained 200 water molecules, and 8 ions of each kind, corresponding to an experimental density of 1.26 g/cm3. The simulation extended over 6.5 ps with an average temperature of 307 K. The structure of the solution is discussed by means of radial distribution functions and the orientation of the water molecules. The computed hydration numbers in the first shell of Cs+ and F- are 7.9 and 6.8, respectively; the corresponding first hydration shell radii are 3.22 A and 2.64 A, respectively. Values for the hydration shell energies and the heat of solution have been calculated.

Correlations in the Solute–Solvent Dynamics Reach Beyond the First Hydration Shell of Ions

2017 ◽  
Vol 8 (11) ◽  
pp. 2373-2380 ◽  
Author(s):  
Philipp Schienbein ◽  
Gerhard Schwaab ◽  
Harald Forbert ◽  
Martina Havenith ◽  
Dominik Marx
Keyword(s):  
Hydration Shell ◽  
Solvent Dynamics ◽  
First Hydration Shell

scholarly journals Kinetic pathways of water exchange in the first hydration shell of magnesium: Influence of water model and ionic force field

2021 ◽  
Author(s):  
Sebastian Falkner ◽  
Nadine Schwierz
Keyword(s):  
Force Field ◽  
Water Exchange ◽  
Force Fields ◽  
Hydration Shell ◽  
Water Model ◽  
Polarizable Force Fields ◽  
Ionic Force ◽  
Influence Of Water ◽  
Biomolecular Simulations ◽  
Dynamics Simulations

Water exchange between the first and second hydration shell is essential for the role of Mg2+ in biochemical processes. In order to provide microscopic insights into the exchange mechanism, we resolve the exchange pathways by all-atom molecular dynamics simulations and transition path sampling. Since the exchange kinetics relies on the choice of the water model and the ionic force field, we systematically investigate the influence of seven different polarizable and non-polarizable water and three different Mg2+ models. In all cases, water exchange can occur either via an indirect or direct mechanism (exchanging molecules occupy different/same position on water octahedron). In addition, the results reveal a crossover from an interchange dissociative (Id) to an associative (Ia) reaction mechanism dependent on the range of the Mg2+-water interaction potential of the respective force field. Standard non-polarizable force fields follow the Id mechanism in agreement with experimental results. By contrast, polarizable and long-ranged non-polarizable force fields follow the Ia mechanism. Our results provide a comprehensive view on the influence of the water model and ionic force field on the exchange dynamics and the foundation to assess the choice of the force field in biomolecular simulations.

Sign in / Sign up

Export Citation Format

Share Document