M.DynaMix Studies of Solvation, Solubility and Permeability

During the last four decades Molecular Dynamics (MD) simulations have developed to a powerful discipline and finally very close to the early vision from early 80’s that it would mature and become a computer laboratory to study molecular systems in conditions similar to that valid in experimental studies using instruments giving information about molecular structure, interactions and dynamics in condensed phases and at interfaces between different phases. Today MD simulations are more or less routinely used by many scientists originally educated and trained towards experimental work which later have found simulations (along with Quantum Chemistry and other Computational methods) as a powerful complement to their experimental studies to obtain molecular insight and thereby interpretation of their results.