DOI

  • Yuliya V. Kordonskaya
  • Vladimir I. Timofeev
  • Yulia A. Dyakova
  • Margarita A. Marchenkova
  • Yury V. Pisarevsky
  • Mikhail V. Kovalchuk

We use the MM/GBSA method to calculate the free energies of dimer formation by binding two monomers with different combinations of precipitant ions, both embedded in the structure of monomers and in the crystallization solution. It shows that the largest difference in free energy values corresponds to the most accurate dimer model, which considers all precipitant ions in their structure. In addition, it shows that in the absence of precipitant ions in the solution of lysozyme molecules, a monomer is a more energetically favorable state.

Original languageEnglish
Article number1121
Number of pages7
JournalCrystals
Volume11
Issue number9
DOIs
StatePublished - 14 Sep 2021
Externally publishedYes

    Research areas

  • Molecular dynamics, Molecular modeling, Protein crystallography, protein crystallography, GENERALIZED BORN MODEL, MOLECULAR-DYNAMICS, molecular modeling, STAGE, X-RAY-SCATTERING, molecular dynamics, PROTEINS

    Scopus subject areas

  • Condensed Matter Physics
  • Chemical Engineering(all)
  • Materials Science(all)
  • Inorganic Chemistry

ID: 88195382