title: 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.
authors: College of Arts and Sciences, Koç University, Istinye, Istanbul, Turkey. haluk.resat@pnl.gov
authors: H
authors: H
authors: Resat
authors: M
authors: M
authors: Mezei
mesh_terms: D003116:Color; D003198:Computer Simulation; D003460:Crystallization; D006820:Hyaluronic Acid / Q000737:chemistry* / Q000378:metabolism*; D009010:Monte Carlo Method; D012492:Salts / Q000737:chemistry / Q000378:metabolism; D012997:Solvents; D013816:Thermodynamics; D014867:Water / Q000737:chemistry* / Q000378:metabolism
chemical_list: D012492:Salts; D012997:Solvents; D014867:Water; D006820:Hyaluronic Acid