Molecular recognition is the selective interaction of two or more molecules, involving only non-covalent bonds.
Predicting how well one molecule will stick to a different molecule, or binding affinity, is fundamental to designing safe, effective drugs. Identifying strong binding affinity is key to a well-targeted drug with less side effects. Binding affinity is determined not only by the direct interaction between the two molecules but also by the surrounding water and other co-solvents, some of which must be removed for binding to occur.
To better predict the binding affinity between molecules, we are using 3D-RISM to predict the distribution and thermodynamics of solvent around molecules. 3D-RISM can be used to identify water molecules that should or should not be remove when designing drugs and predict absolute binding affinity either from end-state molecular dynamics simulations or from new binding affinity prediction methods we are developing to enhance accuracy and speed.