Elastic bag model for molecular dynamics simulations of solvated systems: Application to liquid water and solvated peptides
Article Abstract:
The fluctuating elastic boundary (FEB) model is extended for molecular dynamics simulation of bulk water and solvated alanine dipeptide. The applicability of this FEB model to biomolecular simulations is examined through the analysis of conformational population distribution of solvated alanine dipeptide.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Elastic bag model for molecular dynamics simulations of solvated system: Application to liquid argon
Article Abstract:
A new approach is developed to study the dynamics of the localized process in solution and other condensed phase system. The approach employs a fluctuating elastic boundary (FEB) model, which encloses the simulated system in an elastic bag that mimics the effects of the bulk solvent.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
User Contributions:
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