MD simulation trajectories of a 24-mer RG-I pectin polysaccharide (without sidechains) in water-glycerol binary mixtures.

This dataset contains all-atom molecular dynamics simulation trajectories of a 24-mer RG-I-type pectin polysaccharide (without sidechains) in water and 20-80 vol.% aqueous glycerol. Each solution has five to six replicate simulations and are performed using the GLYCAM force field in GROMACS 2024.1 compiled with CUDA.The files contain all the raw trajectories needed for analysis or extending trajectories in GROMACS 2024.1 or higher. Directory names correspond to:1) 24mer_0G.tar.gz: 24mer pectin chain in water.2) 24mer_20G.tar.gz: 24mer pectin chain in 20vol.% aqueous glycerol.3) 24mer_40G.tar.gz: 24mer pectin chain in 40vol.% aqueous glycerol.4) 24mer_60G.tar.gz: 24mer pectin chain in 60vol.% aqueous glycerol.5) 24mer_80G.tar.gz: 24mer pectin chain in 80vol.% aqueous glycerol.6) Index contains some definable sets of atoms in the ndx format.Replicates within subdirectories are named as run#a, run#b, run#c, and likewise. TPR (portable binary run input) files are included. For further details, please contact Pallab Kumar Borah ([e-mail]) or Gleb E Yakubov ([e-mail]).