De novo protein structure prediction using ultra-fast molecular dynamics simulation

PLoS One. 2018 Nov 20;13(11):e0205819. doi: 10.1371/journal.pone.0205819. eCollection 2018.

Abstract

Modern genomics sequencing techniques have provided a massive amount of protein sequences, but experimental endeavor in determining protein structures is largely lagging far behind the vast and unexplored sequences. Apparently, computational biology is playing a more important role in protein structure prediction than ever. Here, we present a system of de novo predictor, termed NiDelta, building on a deep convolutional neural network and statistical potential enabling molecular dynamics simulation for modeling protein tertiary structure. Combining with evolutionary-based residue-contacts, the presented predictor can predict the tertiary structures of a number of target proteins with remarkable accuracy. The proposed approach is demonstrated by calculations on a set of eighteen large proteins from different fold classes. The results show that the ultra-fast molecular dynamics simulation could dramatically reduce the gap between the sequence and its structure at atom level, and it could also present high efficiency in protein structure determination if sparse experimental data is available.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Amino Acid Sequence / genetics
  • Computational Biology
  • Databases, Protein
  • Genomics
  • Molecular Dynamics Simulation
  • Neural Networks, Computer
  • Protein Conformation*
  • Protein Folding
  • Protein Structure, Tertiary*
  • Proteins / chemistry*
  • Proteins / genetics

Substances

  • Proteins

Grants and funding

This work was supported by DGIST start-up fund No. 2018010089 and the Korean Government Ministry of Trade, Industry and Energy N0001822. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.