Molecular Dynamics Simulation

Molecular Dynamics (MD) simulations play an important role for understanding the biochemical basis of physiological events and in drug discovery process (for the identification of cryptic or allosteric binding sites).

Otava Institute team uses state-of-the-art software to perform MD simulations for:

  • Characterize protein flexibility
  • Refine experimentally determined structures
  • Evaluating protein-ligand binding
  • Studying biocatalysis and monitoring the protein folding process

Our scientists provide MD simulation services for the requirements of your own R&D project:

  • Protein molecular dynamics simulation
  • Nucleic acid molecular dynamic simulation
  • Prediction of ligand binding site on protein surface
  • Accurate binding energy prediction

Please feel free to send us your inquiry!