Principal Investigator
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Project Title
| A Molecular Tailoring Approach to performing ab initio studies of large molecules Algorithm Development and Applications |
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Brief Description for General Publications
The Molecular Tailoring Approach (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 cutting 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 (like computing one-electron properties, energy and its derivatives, and structure optimization) for medium sized proteins, molecular cluster of small organic molecule etc. This project aims to develop efficient parallel implementations of the MTA approach and apply the method to the study or electrostatic interactions in ion channels, the folding of medium sized proteins, and the assembly of molecular crystals. |