dipole moment fluctuation (angle, magnitude, and RMSF) data of CRBP-atREA complexes (wild-type, Q108R)

Published: 12 April 2024| Version 1 | DOI: 10.17632/2y9vjt3kyw.1
Contributor:
Hyeona Kang

Description

1. input files (GROMACS dipole moment dataset) 'dipoles_pbc_nojump_0_50_dt10_rxx.xvg' 2. MATLAB source code 'dipole_fluc.m' 3. Output files 'mean_angfluc.txt' and 'std_angfluc.txt' : angle fluctuations between residues and ligand dipoles 'mean_magfluc.txt' and 'std_magfluc.txt' : magnitude fluctuations of dipole moment of residues 'dRMSF_res.txt' : dipole moment RMSF of the protein

Files

Steps to reproduce

1. Please unzip the folder. (DipoleFluctuation_MATLAB.zip) 2. Execute the MATLAB source code (dipole_fluc.m) in each folder for the wild type (1CRB) and the variant (Q108R). 3. Check the result files generated by the MATLAB source code.

Institutions

  • Pusan National University

Categories

Molecular Dynamics Study

Licence