EnalosMD Suite: facilitate the high throughput Molecular Dynamics screening for thousands of small molecules

Extended molecular dynamics simulations  with the fully automated EnalosMD suite rationalized the mode of action of the compounds at the molecular level.

EnalosMD automates the preparation of any ligand-protein system and performs MD calculations in a way that minimal effort by the user is required. This application provides a powerful way to perform robust MD calculations with unprecedented speed and easiness regarding the construction of the initial model structure. Therefore, we the user can carried out  MD runs (with thousands of ns) to identify structural and energetic properties of the complexes that may further elucidate the mode of action of the interested compounds. EnalosMD offers optimal performance by combining several computational programs and functionalities.