Dataset Information

Deep learning geometrical potential for high-accuracy ab initio protein structure prediction.

ABSTRACT: Ab initio protein structure prediction has been vastly boosted by the modeling of inter-residue contact/distance maps in recent years. We developed a new deep learning model, DeepPotential, which accurately predicts the distribution of a complementary set of geometric descriptors including a novel hydrogen-bonding potential defined by C-alpha atom coordinates. On 154 Free-Modeling/Hard targets from the CASP and CAMEO experiments, DeepPotential demonstrated significant advantage on both geometrical feature prediction and full-length structure construction, with Top-L/5 contact accuracy and TM-score of full-length models 4.1% and 6.7% higher than the best of other deep-learning restraint prediction approaches. Detail analyses showed that the major contributions to the TM-score/contact-map improvements come from the employment of multi-tasking network architecture and metagenome-based MSA collection assisted with confidence-based MSA selection, where hydrogen-bonding and inter-residue orientation predictions help improve hydrogen-bonding network and secondary structure packing. These results demonstrated new progress in the deep-learning restraint-guided ab initio protein structure prediction.

SUBMITTER: Li Y

PROVIDER: S-EPMC9160776 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature

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Deep learning geometrical potential for high-accuracy <i>ab initio</i> protein structure prediction.

Li Yang Y Zhang Chengxin C Yu Dong-Jun DJ Zhang Yang Y

iScience 20220518 6

<i>Ab initio</i> protein structure prediction has been vastly boosted by the modeling of inter-residue contact/distance maps in recent years. We developed a new deep learning model, DeepPotential, which accurately predicts the distribution of a complementary set of geometric descriptors including a novel hydrogen-bonding potential defined by C-alpha atom coordinates. On 154 Free-Modeling/Hard targets from the CASP and CAMEO experiments, DeepPotential demonstrated significant advantage on both ge ...[more]

PMID: 35663033

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Project description:We have developed a new combined approach for ab initio protein structure prediction. The protein conformation is described as a lattice chain connecting C(alpha) atoms, with attached C(beta) atoms and side-chain centers of mass. The model force field includes various short-range and long-range knowledge-based potentials derived from a statistical analysis of the regularities of protein structures. The combination of these energy terms is optimized through the maximization of correlation for 30 x 60,000 decoys between the root mean square deviation (RMSD) to native and energies, as well as the energy gap between native and the decoy ensemble. To accelerate the conformational search, a newly developed parallel hyperbolic sampling algorithm with a composite movement set is used in the Monte Carlo simulation processes. We exploit this strategy to successfully fold 41/100 small proteins (36 approximately 120 residues) with predicted structures having a RMSD from native below 6.5 A in the top five cluster centroids. To fold larger-size proteins as well as to improve the folding yield of small proteins, we incorporate into the basic force field side-chain contact predictions from our threading program PROSPECTOR where homologous proteins were excluded from the data base. With these threading-based restraints, the program can fold 83/125 test proteins (36 approximately 174 residues) with structures having a RMSD to native below 6.5 A in the top five cluster centroids. This shows the significant improvement of folding by using predicted tertiary restraints, especially when the accuracy of side-chain contact prediction is >20%. For native fold selection, we introduce quantities dependent on the cluster density and the combination of energy and free energy, which show a higher discriminative power to select the native structure than the previously used cluster energy or cluster size, and which can be used in native structure identification in blind simulations. These procedures are readily automated and are being implemented on a genomic scale.

Dataset Information

Deep learning geometrical potential for high-accuracy ab initio protein structure prediction.

Publications

Deep learning geometrical potential for high-accuracy <i>ab initio</i> protein structure prediction.

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