Abstract
Starting from the atomic coordinates of proteins, by modernsurface calculation programs the exact surface topography ofproteins can be visualized in terms of dot surface points. Incombination with tricky hydration algorithms, based on thehydration numbers of individual amino acid (AA) residues andappropriate selection criteria, this may be used for advancedmodelling studies including a fine tuning of the input parametersfor such computer simulations. `Bead modelling' can be usedfor both the individual AA residues and individualwater molecules placed at preferred positions on the proteinenvelope. Problems of special concern are connected with theproperties and the localization of the water molecules bound tothe protein surface. Qualified assumptions regarding number, density/volume, position and behaviour of the water molecules atthe protein-water interface are required.
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