Abstract:
:Solubility plays a major role in protein purification, and has serious implications in many diseases. We studied the effects of pH and mutations on protein solubility by calculating the transfer free energy from the condensed phase to the solution phase. The condensed phase was modeled as an implicit solvent, with a dielectric constant lower than that of water. To account for the effects of pH, the protonation states of titratable side chains were sampled by running constant-pH molecular dynamics simulations. Conformations were then selected for calculations of the electrostatic solvation energy: once for the condensed phase, and once for the solution phase. The average transfer free energy from the condensed phase to the solution phase was found to predict reasonably well the variations in solubility of ribonuclease Sa and insulin with pH. This treatment of electrostatic contributions combined with a similar approach for nonelectrostatic contributions led to a quantitative rationalization of the effects of point mutations on the solubility of ribonuclease Sa. This study provides valuable insights into the physical basis of protein solubility.
journal_name
Biophys Jjournal_title
Biophysical journalauthors
Tjong H,Zhou HXdoi
10.1529/biophysj.107.127746subject
Has Abstractpub_date
2008-09-15 00:00:00pages
2601-9issue
6eissn
0006-3495issn
1542-0086pii
S0006-3495(08)78406-6journal_volume
95pub_type
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