Apr 8, 2020

End to end differentiable protein structure refinement

BioRxiv : the Preprint Server for Biology
Pu Tian, X. Cao


Refinement is an essential step for protein structure prediction. Conventional force fields (both physics and knowledge-based ones) and sampling (molecular dynamics simulations and Monte Carlo algorithms) based methods are computationally intensive on the one hand, and are labor intensive for updating parameters on the other hand. A number of neural network based methods have been developed for prediction of global protein structures. However, no differentiable refinement algorithm is available up to date. Based on neural network implementation of local maximum likelihood approximation of generalized solvation free energy theory, we develop a fully differentiable refinement algorithm with clear physical interpretation. Instead of explicit functions utilized by conventional force field approach, molecular interactions are described by neural network parameters, updating of which may be readily realized by training. Substitution of configuration sampling by differentiation increases optimization efficiency by many orders of magnitude. Additionally, both global and local conformation restraints are added to further improve the refinement algorithm. More importantly, due to modular separation of coordinates transformation (updating...Continue Reading

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Mentioned in this Paper

Computer Software
Extracellular Matrix
Codon Genus
Codon (Nucleotide Sequence)
Active ingredient
Biological Evolution

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