Protein homology model refinement by large-scale energy optimization Article Swipe

PDF

Related Concepts

Homology modeling Computational biology Protein structure prediction Protein structure Computer science Protein evolution Scale (ratio) Energy minimization Biological system Biology Chemistry Physics Computational chemistry Genetics Biochemistry Enzyme Quantum mechanics Gene

Hahnbeom Park , Sergey Ovchinnikov , David E. Kim , Frank DiMaio , David Baker ·

YOU? · · 2018 · Open Access · · DOI: https://doi.org/10.1073/pnas.1719115115 · OA: W2793366908

Significance Protein structure refinement by direct global energy optimization has been a longstanding challenge in computational structural biology due to limitations in both energy function accuracy and conformational sampling. This manuscript demonstrates that with recent advances in both areas, refinement can significantly improve protein comparative models based on structures of distant homologues.