Metadynamics in studying the bigenelli reaction mechanism with the participation of chiral inductors / O. S. Borodina, G. I. Makarov, E. V. Bartashevich, I. G. Ovchinnikova, O. V. Fedorova, Y. A. Titova // Mendeleev 2021: book of abstracts XII international conference on chemistry for young scientists. - Saint Petersburg, 2021. - P132 Рубрики: ХИМИЧЕСКИЕ НАУКИ |
Combined approach to conformational analysis of 4-hydroxyproline containing podands using NMR and molecular dynamics simulation / G. Makarov, O. Borodina, A. E. Masunov [et al.] // AIP conference proceedings. - 2022. - Vol. 2390. - Ст. 020045 Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): 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. |