Lead Chief Investigator

Ganesh Venkateshwara Department of Computer Science, Science, Australian National University

Project Title

Development and Application of the Molecular Tailoring Approach for Large Molecule

Brief Description for General Publications

The Cardinality Guided Molecular Tailoring Approach (MTA), hence forth referred to as MTA, is a divide-and-conquer (D&C) based scheme that aims at reducing the computational cost of performing quantum chemical calculations on large systems. This is achieved by appropriately breaking the large molecular system into a set of overlapping fragments each of much smaller system size. The calculations are then performed on these small fragments, and the results "stitched" together to mimic the results that would have been obtained for the parent system. In effect, the scheme drastically reduces the time and memory dependence of quantum chemical calculations, thus enabling accurate calculations (such as computing one- electron properties, energy and its derivatives, frequency and IR/Raman intensities and structure optimization) for medium sized proteins, molecular cluster of small organic molecule etc. The MTA code based on GAMESS-US core had been earlier developed and extensively tested in University of Pune, and an early code was ported to the APAC system. This project will build on this previous experience, adapting the latest version of the software for the new NCI compute platforms and then applying the method to the study of electrostatic interactions in ion channels, the folding of medium sized proteins, and studies of weakly interacting molecular clusters. The new code will also be made available to other users of the NCI systems.