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Computational All Atom Energy Density Landscape Mappings Of Intra-Protein Interactions From Static And Dynamic Ensemble Structure Data, Oscar H. Bastidas

Theses and Dissertations

Understanding the energetic and dynamic behavior of natural protein fluctuations is critical to elucidating important information associated with a multitude of protein functions including signaling processes, enzyme behavior, aggregation pathways etc... This information is also critically important in the development of novel and effective strategies aimed at target proteins associated with pathologies and disease. In order to obtain such useful information, tools and techniques are lacking that: 1) permit the efficient quantitative analysis of fluctuation behavior of existing protein structure ensembles and 2) permit computationally generated natural fluctuation states of proteins at relatively large timescales demanded by the need for …