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Abstract:
We have recently developed a fast, physics-based approach for protein design, which leverages tensorized energy calculations. Here, we present a toolkit of different applications using our tensorized design engine as well as third- party tools, such as OpenMM and ProteinMPNN. Our toolkit seamlessly integrates different applications, allowing interoperability and pipelining. The toolkit is implemented as a web server that enables structure-centric manipulations through an intuitive graphical interface; available at damietta.de. Our future work involves improving the performance of this platform and expanding the available tools set.
