Slide 1 Practical Guide to Umbrella Sampling How to run these simulations using Amber vs. Slide 2 Slide 3 Cazuela sampling? Slide 4 (progress of) reaction coordinate ΔG…

Slide 1 Water Slide 2 Buried Water Molecules -Binding -Reactions Surface Water Molecules -Structure -Dynamics -Effect on Protein Motions Water in and on Proteins Slide 3…

Slide 1 Biomaterials and Protein Adsorption Slide 2 Examples of Biomaterials Medical implants Contact lenses Drug delivery systems Scaffolding for tissue regeneration Slide…

Quantum Chemical Studies on the Formamide-Based Origin of Life The route from formamide to simple ribozymes – structures and mechanisms from advanced computational studies…

Quantum Chemical Studies on the Formamide-Based Origin of Life The route from formamide to simple ribozymes – structures and mechanisms from advanced computational studies…