Topology and Geometry of Protein Water Shell by Computer Modeling
Apple Academic Press eBooks · 2014
Water shells of fibrillar and globular proteins are studied. The simulations are held in TIP3P water potential using CHARMM force field. The water shell topology and internal parameters have been analyzed in terms of statistical characteristics and specific examples of water structures. Some of the structures obtained correspond to the Bulienkov parametrical model of bonded water.