Quartz 4

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Metadynamics

Created Apr 10, 2026Modified Apr 17, 2026

Metadynamics is a type of biased MD simulation that samples a larger conformational space using predefined collective variables.

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Bias-exchange metadynamics
Enhanced diffusion with metadynamics-like potentials can sometimes convergence slower than unbiased diffusion
Enhanced sampling
Loops from one V-region chain affect the conformations and dynamics of loops in the other chain
Psi torsion angles are effective metadynamic CVs for CDRH3 and CDRL3
The latent space of VAEs can encode the conformational landscape of dynamic proteins
Time-lagged independent component analysis

Created with Quartz v4.5.2 © 2026

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