Robust Estimation of Rotational Diffusion Tensors of Proteins from Molecular Dynamics Simulations
Simon L. Holtbrügge, Lars V. Schäfer
This paper develops a method to estimate rotational diffusion tensors of proteins from MD simulations and validates it using BD simulations, finding ubiquitin exhibits nearly semi-isotropic diffusion.
The Journal of Chemical Physics · Aug 8, 2025Peer-reviewedBiophysics