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.

Water, Alanine

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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.

Industrial Gas Manufacturing, Industrial gases, Argon, Thermal properties

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