MoDyGAN trains a ProGAN on pairwise spherical-coordinate matrices derived from MD simulations and uses dual-discriminator Pix2Pix refinement to generate novel, physically plausible protein conformations.
Variational approach to enhanced sampling and free energy calculations
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MoDyGAN: Combining Molecular Dynamics With GANs to Investigate Protein Conformational Space
MoDyGAN trains a ProGAN on pairwise spherical-coordinate matrices derived from MD simulations and uses dual-discriminator Pix2Pix refinement to generate novel, physically plausible protein conformations.