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

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

Building the First Hydration Shell of Deprotonated Glycine by the MCMM and ab Initio Methods

2011 ◽  
Vol 115 (19) ◽  
pp. 6213-6221 ◽  
Author(s):  
Yuheng Yao ◽  
Dong Chen ◽  
Shuai Zhang ◽  
Yinli Li ◽  
Pinghui Tu ◽  
...  
Keyword(s):  
Ab Initio ◽  
Hydration Shell ◽  
Ab Initio Methods ◽  
First Hydration Shell

A Monte Carlo Study on a Magnesium Cyclen Complex

1988 ◽  
Vol 43 (8-9) ◽  
pp. 797-800
Author(s):  
Vithaya W. Ruangpornvisuti ◽  
Bernd M. Rode
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Function ◽  
Hydration Shell ◽  
Monte Carlo Study ◽  
Intermolecular Potential ◽  
Water Molecules ◽  
First Hydration Shell

AbstractA Monte Carlo simulation has been performed to study the hydration of the magnesium complex of 1,4,7,10-tetraazacyclododecane (cyclen). An intermolecular potential function for magnesium cyclen complex and water, derived from ab initio calculations was used. The first hydration shell results to consist of 18 water molecules.

scholarly journals Monte Carlo Simulation of Muscarine in Water Solution

1990 ◽  
Vol 45 (8) ◽  
pp. 1009-1015 ◽  
Author(s):  
Chiara Margheritis
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Water Solution ◽  
Hydration Shell ◽  
Water Molecules ◽  
The One ◽  
First Hydration Shell

AbstractMonte Carlo simulations of muscarine water solution were carried out using ab-initio SCFLCAO- MO interaction potentials. The overall results indicate that in water solution the preferred conformation, on the basis of enthalpic considerations, should be the one having the dihedral angle H02-02-C4-H4, τ, equal to 180°. The molecule shows a first hydration shell with about 35 water molecules: of these only about 25 are constantly present, 18 are at a distance equal to lower than 2.5 A and only 5 have an interaction energy larger than -21 kJ/mole. The results do not support the hypothesis that the role of Ol in muscarinic activity is that of increasing hydrophylic bonds

scholarly journals STRUCTURE OF IRIDIUM(III) HYDRATION BASED ON AB INITIO QUANTUM MECHANICAL CHARGE FIELD MOLECULAR DYNAMICS SIMULATIONS

2010 ◽  
Vol 10 (3) ◽  
pp. 352-356 ◽  
Author(s):  
Ponco Iswanto ◽  
Ria Armunanto ◽  
Harno D. Pranowo
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Complex Structure ◽  
Hydration Shell ◽  
Basis Sets ◽  
Quantum Mechanical ◽  
Ion Hydration ◽  
Charge Field ◽  
Mechanical Charge ◽  
First Hydration Shell

Structural properties of Iridium(III) hydration have been studied based on an ab initio Quantum Mechanical Charge Field (QMCF) Molecular Dynamics (MD) Simulations. The most chemical-relevant region was treated by ab initio calculation at Hartree-Fock level. For the remaining region was calculated by Molecular Mechanics method. LANL2DZ ECP and DZP Dunning basis sets were applied to Ir3+ ion and water, respectively. The average distance of Ir-O in the first hydration shell is 2.03 Å. The QMCF MD Simulation can detect only one complex structure with coordination number of 6 in the first hydration shell. Bond angle analysis shows that Ir3+ ion hydration in the first hydration shell has octahedral structure.

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.

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.

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