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20132022
most citedGPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research

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physics.bio-ph2013★ 25 cited

Long-Time Mean Square Displacements in Proteins

Derya Vural, Liang Hong, Jeremy C. Smith +1

We propose a method for obtaining the intrinsic, long time mean square displacement (MSD) of atoms and molecules in proteins from finite time molecular dynamics (MD) simulations. T…