Fig. 1 | Scientific Reports

Fig. 1

From: Deep learning for discriminating non-trivial conformational changes in molecular dynamics simulations of SARS-CoV-2 spike-ACE2

Fig. 1The alternative text for this image may have been generated using AI.

Deep learning-based pipeline. (a) Receptor Binding Domain. (b) Distance map referring to a frame of the WT MD trajectory. (c) Distance map referring to a frame of the Beta variant MD trajectory. It is evident that both maps are indistinguishable to the naked eye, highlighting the intricate nature of the problem. (d) VGG-B architecture64. (e) Feature map extracted from the initial block of conv layers. (Conv1_2), for the centroid of cluster 0 of the Gamma variant. (f) Projection of the high-intensity pixels of the feature map onto the 3D structure of the RBD.

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