GPU Accelerated Quantum Virtual Screening: Application for the Natural Inhibitors of New Dehli Metalloprotein (NDM-1)

Quantum mechanical approaches for the massive computation on large biological system such as virtual screening in drug design and development have presented a challenge to computational chemists for many years. In this study, we demonstrated that by taking advantage of rapid growth of GPU-based hard...

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Bibliographic Details
Main Authors: Mingsong Shi, Dingguo Xu, Jun Zeng
Format: Article
Language:English
Published: Frontiers Media S.A. 2018-11-01
Series:Frontiers in Chemistry
Subjects:
GPU
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2018.00564/full