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