Coarse-grained dynamic RNA titration simulations

Author(s)

Pasquali, S. ^[1] ; Frezza, E. ^[1] ; Barroso da Silva, F. L. ^{[2, 3]}

Affiliation

^[1] Univ Paris 05, Lab Cristallog & RMN Biol, CNRS, UMR 8015, F-75006 Paris - France

^[2] Univ Sao Paulo, Dept Fis & Quim, Fac Ciencias Farmaceut Ribeirao Preto, Ave Cafe S-No, BR-14040903 Ribeirao Preto, SP - Brazil

^[3] North Carolina State Univ, Dept Chem & Biomol Engn, Raleigh, NC 27695 - USA

• Document type: Journal article
• Source: INTERFACE FOCUS; v. 9, n. 3 JUN 6 2019.
• Web of Science Citations: 1

Abstract

Electrostatic interactions play a pivotal role in many biomolecular processes. The molecular organization and function in biological systems are largely determined by these interactions. Owing to the highly negative charge of RNA, the effect is expected to be more pronounced in this system. Moreover, RNA base pairing is dependent on the charge of the base, giving rise to alternative secondary and tertiary structures. The equilibrium between uncharged and charged bases is regulated by the solution pH, which is therefore a key environmental condition influencing the molecule's structure and behaviour. By means of constant-pH Monte Carlo simulations based on a fast proton titration scheme, coupled with the coarse-grained model HiRE-RNA, molecular dynamic simulations of RNA molecules at constant pH enable us to explore the RNA conformational plasticity at different pH values as well as to compute electrostatic properties as local pK(a) values for each nucleotide. (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