VaFES constructs a latent space from reversible collective variables and variationally optimizes a tractable-density generative model to produce a continuous free energy surface from which rare events are directly sampled.
Lindorff-Larsen, S
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A modified low-frequency vibration analysis yields collective variables that accelerate sampling of protein conformational transitions and free energy surfaces in simulations.
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Differentiable free energy surface: a variational approach to directly observing rare events using generative deep-learning models
VaFES constructs a latent space from reversible collective variables and variationally optimizes a tractable-density generative model to produce a continuous free energy surface from which rare events are directly sampled.
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Fast Sampling of Protein Conformational Dynamics
A modified low-frequency vibration analysis yields collective variables that accelerate sampling of protein conformational transitions and free energy surfaces in simulations.