Assessing RNA atomistic force fields via energy landscape explorations in implicit solvent.

ABSTRACT: Predicting the structure and dynamics of RNA molecules still proves challenging because of the relative scarcity of experimental RNA structures on which to train models and the very sensitive nature of RNA towards its environment. In the last decade, several atomistic force fields specifically designed for RNA have been proposed and are commonly used for simulations. However, it is not necessarily clear which force field is the most suitable for a given RNA molecule. In this contribution, we propose the use of the computational energy landscape framework to explore the energy landscape of RNA systems as it can bring complementary information to the more standard approaches of enhanced sampling simulations based on molecular dynamics. We apply the EL framework to the study of a small RNA ps

SUBMITTER: Roder K 

PROVIDER: S-EPMC11297004 | biostudies-literature | 2024 Jun

REPOSITORIES: biostudies-literature