Tag: Metadynamics
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From AlphaFold to Dynamics
Introducing AlphaFold-SFA, a novel method combining AlphaFold, slow feature analysis (SFA), and metadynamics to accelerate the sampling of rare events like cryptic pocket openings, protein-ligand bindings, and allostery in proteins. This method overcomes limitations of traditional molecular dynamics by using SFA as a dimensionality reduction tool, thus enabling more efficient exploration of protein dynamics and
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tICA Metadynamics
Time-lagged independent component analysis is a dimensionality reduction technique which transforms a high dimensional dataset to lower dimensional co-ordinates. It’s philosophy is kind of similar to PCA (principal component analysis). For more details check here. It is a very recently developed technique which has a lot of promise. tICA can separate slow degrees of freedom
Life in Computational Biology 