SC15 Austin, TX

Molecular Electrostatic Potential Evaluation with the Fragment Molecular Orbital Method


Authors: Yuri Alexeev (Argonne National Laboratory), Dmitri Fedorov (National Institute of Advanced Industrial Science and Technology)

Abstract: The molecular electrostatic potential (MEP) is a useful tool to analyze intermolecular electrostatic interactions and the properties of the chemical system. The most accurate way to compute MEP is to use quantum mechanics methods, but it is prohibitively computationally expensive for large chemical systems. Presently, the ability to compute MEP accurately for large systems is in high demand because of the recent advances in X-ray, cryo-electron microscopy, NMR, and mass-spectrometry techniques for elucidation of structure and conformation. The solution is to use linearly scaling QM methods, like fragment molecular orbital (FMO) method. The major problems are accurate computation of MEP, the storage of electron density and electrostatic potential in memory, and scalability of the code. To address these issues, we implemented different MEP algorithms and compared their performance. It was found that the new fragment cube method (FCM) produces accurate MEP at a fraction of cost.

Poster: pdf
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