Computational approaches for parameterization of aminoacyl-tRNA synthetase substrates

• Published in: Вiopolymers and Cell
• Date: 2018
• Main Authors: Rayevsky, O.V., Tukalo, M.A.
• Format: Article
• Language: English
• Published: Інститут молекулярної біології і генетики НАН України 2018
• Subjects: Bioinformatics
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/154343
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: Computational approaches for parameterization of aminoacyl-tRNA synthetase substrates / O.V. Rayevsky, M.A. Tukalo // Вiopolymers and Cell. — 2018. — Т. 34, № 3. — С. 239-248. — Бібліогр.: 19 назв. — англ.

Aim. To parameterize a modified chained residue and use a newborn topology for molecular dynamics simulation. Methods. To deal with the problem, a series of ab initio and semi-empirical methods were combined. The RESP (Restrained ElectroStatic Potential) program, which fits molecular electrostatic p...