Abstract
We revisit a coarse-grained model to study the dynamics of ribonucleic acid (RNA). In our model, each nucleotide is replaced by an interaction center located at the center of mass. The interaction between nucleotides is carried out by a series of effective pair potentials obtained from the statistical analysis of 501 RNA molecules of high molecular weight from the Protein Data Bank. In addition to the Watson-Crick interactions, we also include non-canonical interactions, which provide stability to the three-dimensional (3D) structure of the molecule. The resulting knowledge-based interactions for the nucleotides (KIN) model allow us to perform efficient Brownian dynamics simulations under different conditions. First, we simulate the stretch of a set of hairpins at a loading rate similar to the values employed in unfolding experiments near equilibrium using optical tweezers. Additionally, we explore unfolding a set of pseudoknots under conditions farther from equilibrium, namely, at loading rates higher than the experimental equilibrium values. The results of our simulations are compared with those obtained from experimental measurements and theoretical models intended to estimate transition states and activation energies. Our KIN model is able to reproduce the intermediate states observed during mechanical unfolding experiments. Moreover, the results of the KIN model are in good agreement with the measured data.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.