Article

AI-driven prediction of SARS-CoV-2 variant binding trends from atomistic simulations

2021-03-08

Abstract excerpt

We present a novel technique to predict binding affinity trends between two molecules from atomistic molecular dynamics simulations. The technique uses a neural network algorithm applied to a series of images encoding the distance between two molecules in time. We demonstrate that our algorithm is capable of separating with high accuracy non-hydrophobic mutations with low binding affinity from those with high bind...

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Literature Corpus work: 964e1879-5f81-58c0-9b0e-4b5df4156f34
DOI: 10.1101/2021.03.07.434295

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