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An efficient method to predict protein thermostability in alanine mutation.

Ya GaoBo WangShiyu HuTong ZhuJohn Z H Zhang
Published in: Physical chemistry chemical physics : PCCP (2022)
The relationship between protein sequence and its thermodynamic stability is a critical aspect of computational protein design. In this work, we present a new theoretical method to calculate the free energy change (ΔΔ G ) resulting from a single-point amino acid mutation to alanine in a protein sequence. The method is derived based on physical interactions and is very efficient in estimating the free energy changes caused by a series of alanine mutations from just a single molecular dynamics (MD) trajectory. Numerical calculations are carried out on a total of 547 alanine mutations in 19 diverse proteins whose experimental results are available. The comparison between the experimental ΔΔ G exp and the calculated values shows a generally good correlation with a correlation coefficient of 0.67. Both the advantages and limitations of this method are discussed. This method provides an efficient and valuable tool for protein design and engineering.
Keyphrases
  • amino acid
  • molecular dynamics
  • protein protein
  • computed tomography
  • magnetic resonance imaging
  • mental health
  • magnetic resonance
  • diffusion weighted imaging