Discovery Projects - Grant ID: DP0343499

Funder

Australian Research Council

Funding Amount

$209,035.00

Summary

A hierarchical quantum mechanical and classical simulation of biological ion channels. I aim to develop a methodology incorporating molecular quantum mechanics and classical Brownian mechanics in a way that can be applied practically to large macromolecular systems, thus relating fine structural details to experimentally measurable properties. Specifically, I will apply this methodology to study ion channels in which the challenge is to relate electronic and atomic structure to the conduct .... A hierarchical quantum mechanical and classical simulation of biological ion channels. I aim to develop a methodology incorporating molecular quantum mechanics and classical Brownian mechanics in a way that can be applied practically to large macromolecular systems, thus relating fine structural details to experimentally measurable properties. Specifically, I will apply this methodology to study ion channels in which the challenge is to relate electronic and atomic structure to the conductance properties of the channel. Accurately determining these relationships provides a pathway to developing cures for many neurological, cardiac, and muscular diseases.
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