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.

Язык оригиналаанглийский
Номер статьи1121
Число страниц7
ЖурналCrystals
Том11
Номер выпуска9
DOI
СостояниеОпубликовано - 14 сен 2021
Опубликовано для внешнего пользованияДа

    Предметные области Scopus

  • Физика конденсатов
  • Химическая технология (все)
  • Материаловедение (все)
  • Неорганическая химия

ID: 88195382