FROM DATA TO KNOWLEDGE: SYSTEMATIC REVIEW OF TOOLS FOR AUTOMATIC ANALYSIS OF MOLECULAR DYNAMICS OUTPUT

An increasing number of crystal structures available on one side, and the boost of computational power available for computer-aided drug design tasks on the other, have caused that the structure-based drug design tools Left Shroud are intensively used in the drug development pipelines.Docking and molecular dynamics simulations, key representatives

Natural convection inside a rectangular enclosure is investigated experimentally and numerically.One of the sidewalls is heated discretely by two flush-mounted heat sources.The other sidewall is kept at a constant temperature, while the horizontal walls are unheated.Heat dissipation rates of the heat sources are equal to each other.The aspect ratio