14 papers with code • 0 benchmarks • 0 datasets
Accurate computational approaches are needed to address this gap and to enable large-scale structural bioinformatics.
Molecular dynamics simulations provide a mechanistic description of molecules by relying on empirical potentials.
Using our predicted contacts as restraints, we can (ab initio) fold 208 of the 398 membrane proteins with TMscore>0. 5.
Here we present PolyFold, an interactive visual simulator for dynamically capturing the distance-based protein folding process through real-time rendering of a distance matrix and its compatible spatial conformation as it folds in an intuitive and easy-to-use interface.
Proteins perform a large variety of functions in living organisms, thus playing a key role in biology.
Belief Propagation (BP) is a message-passing algorithm for approximate inference over Probabilistic Graphical Models (PGMs), finding many applications such as computer vision, error-correcting codes, and protein-folding.
Our study provides a quantitative basis to understand how DL driven MD simulations, can lead to effective performance gains and reduced times to solution on supercomputing resources.
sCSC performs a sequence of binary splittings on the dataset such that the most dissimilar data points are required to be in separate clusters.