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RNA, Catalytic

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Experimental exploration of a ribozyme neutral network using evolutionary algorithm and deep learning.

Nature communications
A neutral network connects all genotypes with equivalent phenotypes in a fitness landscape and plays an important role in the mutational robustness and evolvability of biomolecules. In contrast to earlier theoretical works, evidence of large neutral ...

Grand canonical Monte Carlo and deep learning assisted enhanced sampling to characterize the distribution of Mg2+ and influence of the Drude polarizable force field on the stability of folded states of the twister ribozyme.

The Journal of chemical physics
Molecular dynamics simulations are crucial for understanding the structural and dynamical behavior of biomolecular systems, including the impact of their environment. However, there is a gap between the time scale of these simulations and that of rea...

gRNAde: A Geometric Deep Learning Pipeline for 3D RNA Inverse Design.

Methods in molecular biology (Clifton, N.J.)
Fundamental to the diverse biological functions of RNA are its 3D structure and conformational flexibility, which enable single sequences to adopt a variety of distinct 3D states. Currently, computational RNA design tasks are often posed as inverse p...