Prof Paul Popelier’s lab at the Manchester Institute of Biotechnology (MIB) has developed an accurate method of predicting a compound’s propensity for aqueous dissociation. Using quantum chemical calculations to obtain bond distances, Dr Beth Caine, a Research Associate in the Popelier lab, has shown that simple linear relationships exist between these bond lengths and pKa values for many types of acidic species. From these models, remarkably accurate predictions can be made to provide researchers with invaluable insight into how drugs react in the body.
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#Acidity
#Quantum
#DrugResearch
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