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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Fast coarse-grained model for RNA titration

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Author(s):
Barroso da Silva, Fernando Luis ; Derreumaux, Philippe ; Pasquali, Samuela
Total Authors: 3
Document type: Journal article
Source: Journal of Chemical Physics; v. 146, n. 3 JAN 21 2017.
Web of Science Citations: 6
Abstract

A new numerical scheme for RNA (ribonucleic acid) titration based on the Debye-Huckel framework for the salt description is proposed in an effort to reduce the computational costs for further applications to study protein-RNA systems. By means of different sets of Monte Carlo simulations, we demonstrated that this new scheme is able to correctly reproduce the experimental titration behavior and salt pK(a) shifts. In comparison with other theoretical approaches, similar or even better outcomes are achieved at much lower computational costs. The model was tested on the lead-dependent ribozyme, the branch-point helix, and the domain 5 from Azotobacter vinelandii Intron 5. Published by AIP Publishing. (AU)

FAPESP's process: 15/16116-3 - Molecular mechanisms of electrostatic origin responsible for protein complexation
Grantee:Fernando Luis Barroso da Silva
Support Opportunities: Regular Research Grants