Towards Accurate Prediction of Protonation Equilibrium of Nucleic Acids.

ABSTRACT: The role of protonated nucleotides in modulating the pH-dependent properties of nucleic acids is one of the emerging frontiers in the field of nucleic acid biology. The recent development of a constant pH molecular dynamics simulation (CPHMD^MSλD) framework for simulating nucleic acids has provided a tool for realistic simulations of pH-dependent dynamics. We enhanced the CPHMD^MSλD framework with pH-based replica exchange (pH-REX), which significantly improves the sampling of both titration and spatial coordinates. The results from our pK_a calculations for the GAAA tetraloop, which was predicted with lower accuracy previously due to sampling challenges, demonstrates that pH-REX reduces the average unsigned error (AUE) to 0.7 pK_a units, and the err

SUBMITTER: Goh GB 

PROVIDER: S-EPMC3601767 | biostudies-literature | 2013 Mar

REPOSITORIES: biostudies-literature