Date of Degree
Thomas P. Kurtzman
Gustavo E. López
Biophysics | Chemistry | Other Chemistry | Physical Chemistry
Solvation Thermodynamic Mapping, Drug Design, Drug Discovery, Molecular Modeling, Homology Modeling, Docking, GIST, SSTMap
This thesis aims to improve how structural and thermodynamic properties of water on protein surfaces can be exploited to aid early stage drug discovery and lead optimization. We first discuss our development of SSTMap, a public domain software suite that maps out the properties of water on biomolecular surfaces. We then show the utility of these maps in describing differences in binding affinities between congeneric pairs of ligands. We then discuss our use of solvation maps in the prospective discovery of novel binders to cytochrome C peroxidase. Finally, we present our creation and validation of a homology model of Interleukin-24 (IL-24).
Cruz Balberdy, Anthony, "Computational Modeling of Water and Proteins in Drug Discovery" (2021). CUNY Academic Works.
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