Calculating the local solvent chemical potential in crystal hydrates
Abstract:
Determining solvation patterns in biological systems is crucial in investigating the functional role
water may play in structural stabilization and molecular recognition. Determining whether a
particular position would be occupied by a solvent molecule requires the local thermodynamics to be
known. In this work we introduce a simple and inexpensive approach based on grand canonical
molecular simulations to determine the occupancy factors of the cavities. The method is applied to
the test case of the sodium salt of hyaluronic acid. The results agree very well with experimental
results and demonstrate the success of the method.