Molecular dynamics simulation trajectories of binding of N-acetylglucosamine mono- ((GlcNAc)1), di- ((GlcNAc)2) and trisaccharide ((GlcNAc)3) onto hevein domain HEV32. Systems containing one molecule of HEV32, one molecule of an oligosaccharide and 2271-2287 water molecules were simulated for 1 microsecond. Two replicates were done for each system. Binding of oligosaccharides into their experimentally verified binding sites was observed in three of six simulations. Gromacs trajectories do not contain water molecules and are are sampled every 100 ps. Gromacs structures (*.gro) and trajectories (*.xtc) can be opened in Gromacs (analysis), Visual Molecular Dynamics (visualization) or other software or libraries (e.g. Plumed, MDtraj). Collective motions of the protein were analyzed by essential dynamics approach (directory ed). These files (*gro, *trr, *pdb) can be used for analyses in Gromacs. The eigenvalue (*.xvg) file can be visualized by Grace, Gnuplot or any x/y plotting program or library. mono1/after_mdp3nowater.gro The initial structure of the first replica of the simulation of HEV32 with (GlcNAc)1. mono1/md_fit2.xtc The trajectory of the first replica of the simulation of HEV32 with (GlcNAc)1. mono2/after_mdp3nowater.gro The initial structure of the second replica of the simulation of HEV32 with (GlcNAc)1. mono2/md_fit2.xtc The trajectory of the second replica of the simulation of HEV32 with (GlcNAc)1. di1/after_mdp3nowater.gro The initial structure of the first replica of the simulation of HEV32 with (GlcNAc)2. di1/md_fit2.xtc The trajectory of the first replica of the simulation of HEV32 with (GlcNAc)2. di2/after_mdp3nowater.gro The initial structure of the second replica of the simulation of HEV32 with (GlcNAc)2. di2/md_fit2.xtc The trajectory of the second replica of the simulation of HEV32 with (GlcNAc)2. tri1/after_mdp3nowater.gro The initial structure of the first replica of the simulation of HEV32 with (GlcNAc)3. tri1/md_fit2.xtc The trajectory of the first replica of the simulation of HEV32 with (GlcNAc)3. tri2/after_mdp3nowater.gro The initial structure of the second replica of the simulation of HEV32 with (GlcNAc)3. tri2/md_fit2.xtc The trajectory of the second replica of the simulation of HEV32 with (GlcNAc)3. ed/protein.gro Initial protein structure for essential dynamics of protein motions. ed/protein.xtc Protein supertrajectory from all six simulation concatenated for essential dynamics of protein motions. ed/average.pdb Average protein structure from the supertrajectory from all six simulation concatenated for essential dynamics of protein motions. ed/covar.log Log file from essential dynamics of protein motions. ed/eigenval.xvg Eigenvalues from essential dynamics of protein motions. ed/eigenvec.trr Eigenvecors from essential dynamics of protein motions. md5sum.log MD5 sums of files.