This file contains supplementary material for the following publication: Title: A comparison of reduced coordinate sets for describing protein structure Authors: Konrad Hinsen, Shuangwei Hu, Gerald
The dataset contains the system setup, equilibration procedures, initial configurations, molecular dynamics trajectories, excitation energies, and spectral densities generated in the present study of
A MMGBSA variant (here referred to as Nwat-MMGBSA), based on the inclusion of a certain number of explicit water molecules (Nwat) during the calculations, has been tested on a set of 20 protein–protei