Kathawala G. – TechConnect Briefs

BioMOCA: A Transport Monte Carlo Approach to Ion Channel Simulation

van der Straaten T.A., Kathawala G., Ravaioli U., Beckman Institute, University of Illinois, US

Ion channels are highly charged proteins found in the cell membrane, which regulate ion transport to the cell. Most channels switch between conducting and non-conducting states and many can selectively transmit or block a particular [...]

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

van der Straaten T.A., Kathawala G., Kuang Z., Boda D., Chen D.P., Ravaioli U., Eisenberg R.S., Henderson D., University of Illinois, US

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 [...]