Implementation of a Protein Reduced Point Charge Model toward Molecular Dynamics Applications

2011 ◽  
Vol 115 (45) ◽  
pp. 12531-12543 ◽  
Author(s):  
Laurence Leherte ◽  
Daniel P. Vercauteren
Keyword(s):  
Molecular Dynamics ◽  
Point Charge ◽  
Point Charge Model ◽  
Charge Model

Molecular Dynamics Study of Aqueous Solutions IX. Dynamical Properties of an NH4Cl Solution

1979 ◽  
Vol 34 (9) ◽  
pp. 1083-1092 ◽  
Author(s):  
Gy. I. Szász ◽  
W. O. Riede ◽  
K. Heinzinger
Keyword(s):  
Molecular Dynamics ◽  
Point Charge ◽  
Rotational Diffusion ◽  
Single Point ◽  
Chloride Ions ◽  
Dynamics Simulation ◽  
Water Model ◽  
Point Charge Model ◽  
Charge Model ◽  
Dynamical Properties

Abstract The dynamical properties of an aqueous ammonium chloride solution have been calculated from a molecular dynamics simulation over 3.5 picoseconds at a temperature of 301 K where the basic periodic cube contained 200 water molecules, 8 ammonium ions and 8 chloride ions. The effective pair potentials are based on the ST 2 water model, a rigid tetrahedral four point charge model for NH4+, and a single point charge model for CI-. The coefficients of self-diffusion and of rotational diffusion, the spectral densities of hindered translations and of librations, the correlation times of the dipole moment vector and the vector connecting the two protons in a water molecule are reported separately for the various subsystems - NH4+ , Cl-, bulk water, hydration water of NH4+ and CI- - and are compared with the available experimental data. Implications with respect to the structure breaking ability of the ions are discussed.

scholarly journals A Molecular Dynamics Study of Aqueous Solutions. VIII. Improved Simulation and Structural Properties of a NH4Cl Solution

1979 ◽  
Vol 34 (7) ◽  
pp. 840-849 ◽  
Author(s):  
Gy. I. Szász ◽  
K. Heinzinger
Keyword(s):  
Molecular Dynamics ◽  
Structural Properties ◽  
Point Charge ◽  
Complex Structure ◽  
Hydration Shell ◽  
Orientational Order ◽  
Dynamics Simulation ◽  
Ammonium Ion ◽  
Point Charge Model ◽  
Charge Model

A molecular dynamics simulation of an aqueous ammonium chloride solution has been carried out at a mass density of 1.027 g/cm3, corresponding to a 2.2 m solution, and at a temperature of T = 301 K. The effective pair potentials are based on the ST2 model of water, a rigid tetra­hedral four point charge model of NH4+ and a single point charge model of Cl-. The calculated structural properties of this solution are discussed and compared with those obtained for alkali halide solutions. The first hydration shell of the ammonium ion contains on the average eight water molecules, it has a more complex structure than the hydration shells of cations with spherical symmetry. The static orientational order of water dipole moments indicate a structure breaking ability of NH4+.

Dynamic Breaking and Restoring of Finite Water Chains inside Carbon Nanotubes

2005 ◽  
Vol 1 (4) ◽  
pp. 192-197
Author(s):  
Yi Liu ◽  
Styliani Consta
Keyword(s):  
Molecular Dynamics ◽  
Proton Transport ◽  
Point Charge ◽  
Breaking Point ◽  
Water Molecules ◽  
Dipole Orientation ◽  
Point Charge Model ◽  
One Dimensional ◽  
Charge Model ◽  
Dynamics Simulations

Car-Parrinello molecular dynamics simulations combined with an electrostatic point charge model reveal that quasi one-dimensional (1D) water chains break down and restore dynamically inside the carbon nanotube (6, 6). The models of finite water chains include a pair of hydronium and hydroxyl ions separated by several water molecules. Fluctuations of the hydrogen-bonded path interrupt the continuous proton transport along the 1D water chains considerably. Driven by electrostatics, protons can move either toward or away from the breaking point of the water chains depending on the dipole orientation of the end water. As a result, both the hydronium and the hydroxyl ions are repelled by the breaking point of the water chains.

Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model

1999 ◽  
Vol 110 (2) ◽  
pp. 741-754 ◽  
Author(s):  
Jay L. Banks ◽  
George A. Kaminski ◽  
Ruhong Zhou ◽  
Daniel T. Mainz ◽  
B. J. Berne ◽  
...  
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Point Charge ◽  
Point Charge Model ◽  
Polarizable Force Field ◽  
Charge Model

Die paramagnetische Elektronenresonanz (EPR) des Europiums (Eu2+) in Cadmiumfluorid

1968 ◽  
Vol 23 (12) ◽  
pp. 1980-1987 ◽  
Author(s):  
H. J. Gläser ◽  
D. Geist
Keyword(s):  
Point Charge ◽  
Inhomogeneous Broadening ◽  
Epr Spectrum ◽  
Point Charge Model ◽  
Charge Model ◽  
Epr Parameters ◽  
The Eu

The EPR-parameters of Eu2+ substituted for Cd2+ in CdF2 have been measured at 300, 77 and 1,5°K. They are summarized in Table 1. The EPR spectrum is that of an S-state-ion in a cubic environment. As with Eu2+ inCaF2, SrF2 or BaF2 there is in CdF2 a superhyperfine (SHF) -interaction between the Eu2+- and F–-ions, which results mostly in an inhomogeneous broadening of the lines but sometimes in CdF2 in a splitting. There are some indications that the point charge model is not fully correct and that a slight deviation from the cubic environment does exist.

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