Are Automated Molecular Dynamics Simulations and Binding Free Energy Calculations Realistic Tools in Lead Optimization? An Evaluation of the Linear Interaction Energy (LIE) Method. - Eva Stjernschantz; John Marelius; Carmen Medina; Micael Jacobsson; Nico P. E. Vermeulen; Chris Oostenbrink (J. Chem. Inf. Model., 2006)