Water Dynamics and a New Era for Computational Chemistry

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We can use the water structure to decide how to modify a compound to increase its affinity or its specificity, or the desirable properties that a drug may have.
- Thomas Kurtzman, PhD
When you don't have a small molecule bound to a protein, water is bound to the protein. And the water actually looks like a skeleton key of the ideal drug.
- Dan McKay, BSc, MSc