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Trinity College Dublin

The simulation of the migration of ions through molecular channels

Research Field: 
Chemistry
Resource Type: 
Compute
Resource Class: 
B
Abstract: 
Having constructed a series of synthetic molecular channels that mimic those in biological cell membranes the project investigates the motion of charged species (ions) through them, usually under the influence of an applied electric field. By performing molecular dynamic simulations we consider how details of the migration depend on the sizes, chemical nature and electrostatic charge distributions in the migrating species and in the molecular channel. Quantum chemical calculations are also performed to examine the interactions of the migrant with the host channel.
Start Date: 
01/2011
Duration: 
8.00months

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