Reproducibility, Convergence and Accuracy in Biomolecular Simulation of Nucleic Acids...
Автор: NCSAatIllinois
Загружено: 2019-07-02
Просмотров: 281
Описание:
"Reproducibility, Convergence and Accuracy in Biomolecular Simulation of Nucleic Acids Conformational Ensembles" - Thomas Cheatham
From 2013-2018, molecular dynamics and enhancing sampling simulations of nucleic acids have allowed us to assess, validate, and improve the force fields for nucleic acids. Using various model systems, we have demonstrated through various ensemble simulations and replica exchange molecular dynamics, including multidimensional replica exchange (with temperature and Hamiltonian exchanges), the ability to reproducibly converge, from different initial conditions, the conformational ensembles of various DNA duplexes and mini-dumbells and of various RNA dinucleotides, tetranucleotides and tetraloops. We have also better refined NMR models to their published experimental data, explored salt dependence of DNA duplexes and their interactions with various ligands, and demonstrated that the use of minimal experimental restraints can improve fidelity with experiment. All of this has been enabled by advancements in the AMBER biomolecular simulation codes including excellent performance on the Blue Waters GPUs.
Повторяем попытку...
Доступные форматы для скачивания:
Скачать видео
-
Информация по загрузке:
![Самый долгий эволюционный эксперимент [Veritasium]](https://ricktube.ru/thumbnail/pfu2bmeA91s/mqdefault.jpg)
![Почему снежинки такие разные? [Veritasium]](https://ricktube.ru/thumbnail/nQ5_Ecw5Opk/mqdefault.jpg)
