Equilibrium Structure of Electrolyte calculated using Equilibrium Monte Carlo, Molecular Dynamics, and Boltzmann Transport Monte Carlo Simulations

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We use the pair correlation function as a benchmark calculation to compare three simulation methodologies -Equilibrium Monte Carlo, Molecular Dynamics, and Boltzmann Transport Monte Carlo. The three simulation approaches handle electrostatic boundary conditions and ion-water [...]

Combining Computational Chemistry and Computational Electronics to Understand Protein Ion Channels

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Nanoscale computational engineering can be achieved by combining atomic and molecular scale methods of computational chemistry with coarser-grained continuum theories used in computational electronics. Each computational discipline is quite different; yet both must give the [...]