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Computing, Networking, Storage and Analysis
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SCHEDULE: NOV 15-20, 2015

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Molecular Electrostatic Potential Evaluation with the Fragment Molecular Orbital Method

SESSION: Regular & ACM Student Research Competition Poster Reception

EVENT TYPE: Posters, Receptions, ACM Student Research Competition

EVENT TAG(S): HPC Beginner Friendly, Regular Poster

TIME: 5:15PM - 7:00PM

SESSION CHAIR(S): Michela Becchi, Manish Parashar, Dorian C. Arnold

AUTHOR(S):Yuri Alexeev, Dmitri Fedorov

ROOM:Level 4 - Lobby

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.

Chair/Author Details:

Michela Becchi, Manish Parashar, Dorian C. Arnold (Chair) - University of Missouri|Rutgers University|University of New Mexico|

Yuri Alexeev - Argonne National Laboratory

Dmitri Fedorov - National Institute of Advanced Industrial Science and Technology

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