Long-range Lennard-Jones and electrostatic interactions in interfaces: Application of the isotropic periodic sum method
Article Abstract:
The isotropic periodic sum has described an efficient and accurate method for calculating long-range interactions for interfacial systems, which has prevented the need to use the computationally demanding long-range correction (LRC) in pressure. The success of Particle Mesh Ewald for electrostatics and 3 dimensional isotropic periodic sums (IPS) for Leonnard-Jones (LJ) interactions (PME/IPS) on lipid monolayers and bilayers have indicated that this method can be used in simulations of large interfacial systems, such as membrane proteins embedded in lipid and lipid/cholesterol bilayers.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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Adjacent stabilization in linear alkanes: Implications for polymer models and conformational analysis
Article Abstract:
A number of gauche conformational energies of n-pentane to n-decane studied using high-level ab initio quantum mechanical calculations. The adjacent gauche stabilization should be taken into account when formulating or analyzing rotational isomeric models, carrying out conformational analysis, and developing force fields for alkanes, and related polymers.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Pressure-based long-range correction for Lennard-Jones interactions in molecular dynamics simulations: Application to alkanes and interfaces
Article Abstract:
A straightforward method that accounts for the long-range LJ terms in constant pressure MD simulations is developed. These results demonstrate the importance of including dynamic properties when parametrizing molecular mechanics force fields, and provide a starting point for future parameterization.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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