Molecular dynamics simulations of water with novel shell-model potentials
Article Abstract:
A new flexible and rigid shell model for water called shell water (SW) model is developed and is used for comparing the results of extensive molecular dynamics simulations of the SW model with the simulations obtained earlier using De Leeuw and Parker models. It can be concluded that the new SW model could be considered good for gas phase and satisfactory for liquid phase and the properties of water monomer could be reproduced using SW model.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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Dynamics of water confined within reverse micelles
Article Abstract:
The structural and dynamical properties of water confined within reverse micelles (RMs) are determined from molecular dynamics simulations. The bound and trapped water spectra have a peak at lower frequencies than that for the inner core water and hence the low-frequency band in the infrared (IR) spectra is assigned to bound and trapped interfacial water.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Brute-force molecular dynamics simulations of Villin headpiece: comparison with NMR parameters
Article Abstract:
A series of 28 50-ns particle-mesh Ewald simulations of the Villin headpiece in water, to compare the results of the OPLS-AA/L and GROMOS96 force field, the influence of water models protonation states, and the effect of using virtual "dummy" particles of H atoms to increase the simulation time step is presented.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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