Вид документа : Статья из журнала Шифр издания : Автор(ы) : Makarov G., Borodina O., Masunov A. E., Bartashevich E., Ovchinnikova I. G., Titova Y. A., Fedorova O. Заглавие : Combined approach to conformational analysis of 4-hydroxyproline containing podands using NMR and molecular dynamics simulation Место публикации : AIP conference proceedings. - 2022. - Vol. 2390. - Ст.020045 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): metadynamics--polymers--amino acid Аннотация: Conformational analysis of (2S,4R)-4-hydroxyproline-containing podand based on bias-exchange well-tempered metadynamics computation was performed, and the most representative conformers were selected from generated manifold of conformations by two approaches: by direct clustering by GROMOS algorithm and by partitioning conformations according to torsion angles of polyether chain and free energies of conformers. Доп.точки доступа: Makarov, G.; Borodina, O.; Masunov, A. E.; Bartashevich, E.; Ovchinnikova, I. G.; Овчинникова Ирина Георгиевна; Titova, Y. A.; Fedorova, O.