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Mind reading of the proteins: Deep-learning to forecast molecular dynamics
[article]
2020
bioRxiv
pre-print
Molecular dynamics (MD) simulations have emerged to become the back- bone of today's computational biophysics. Simulation tools such as, NAMD, AMBER and GROMACS have accumulated more than 100,000 users. Despite this remarkable success, now also bolstered by compatibility with graphics processor units (GPUs) and exascale computers, even the most scalable simulations cannot access biologically relevant timescales - the number of numerical integration steps necessary for solving differential
doi:10.1101/2020.07.28.225490
fatcat:uraxa3rt3zbbnkewf5ichlzqxe