Analysis of Protein Folding Simulation with Moving Root Mean Square Deviation.

ABSTRACT: We apply moving root-mean-square deviation (mRMSD), which does not require a reference structure, as a method for analyzing protein dynamics. This method can be used to calculate the root-mean-square deviation (RMSD) of structure between two specified time points and to analyze protein dynamics behavior through time series analysis. We applied this method to the Trp-cage trajectory calculated by the Anton supercomputer and found that it shows regions of stable states as well as the conventional RMSD. In addition, we extracted a characteristic structure in which the side chains of Asp1 and Arg16 form hydrogen bonds near the most stable structure of the Trp-cage. We also determined that ≥20 ns is an appropriate time interval to investigate protein dynamics using mRMSD. Applying this method t

SUBMITTER: Maruyama Y 

PROVIDER: S-EPMC10015464 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature