SSTMap Solvation Structure and Thermodynamic Mapping


SSTMap is a computational tool to study structural and thermodynamic properties of water molecules in protein binding sites by combining calculation of solvation thermodynamics, as described by inhomogeneous solvation theory, with measures of local water structure. SSTMap offers capabilities beyond those of existing software packages for the analysis of surface water. Most notably, it combines thermodynamic analysis with structural analysis that can aid in understanding and evaluating the displacement of active-site water molecules. It provides both site-based and grid-based calculations in one package, with support for multiple MD packages. The cross-platform support is enabled by trajectory and topology parsers of MDTraj and ParmEd. SSTMap can also be combined with Python's popular data science packages for the analysis of hydration site and GIST grid datasets.


Citation DOI for Citing SSTMap

  • Haider K, Cruz A, Ramsey S, Gilson MK, and Kurtzman T. Solvation Structure and Thermodynamic Mapping (SSTMap): An Open-Source, Flexible Package for the Analysis of Water in Molecular Dynamics Trajectories. J. Chem. Theor. Comput. (2017). DOI

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