MD_Simulation_Inputfiles

The molecular dynamics simulations were performed to investigate GGE as model compound for Lignin in different deep eutectic solvent - buffer solutions. This publication provides the input files for molecular dynamics simulations using GROMACS for the six different multi-component mixtures. The deep eutectic solvent is investigated with 2:1 and 4:1 EG:ChCl ratio in 12.5%, 25% and 50% DES:buffer solution. The buffer contains 0.4 mol glycine in water. Detailed information about the simulations and the evaluations are presented in the Paper: Efficient lignin dissolution and enzymatic depolymerization in ethylene glycol-based deep eutectic solvent mixtures: Integrated experimental and molecular dynamics study by Julian Schilke, Miriam Sprick, Gabriele Raabe and Anett Schallmey. The jupyter notebook calculates Kirkwood Buff Integrals based on radial distribution functions to gain insights into the affinities in the multi-component mixture of GGE in different DES-buffer solutions including the effect of the glycine buffer compound.