Application of density functional theory to chemical studies involving catalyst design can be computationally intensive. Exhaustive conformational sampling and optimization of chemical transformations in the synthesis of pharmaceutically relevant drug molecules can require long time scale calculations and large high performance computing (HPC) resources. At MRL, we have access to a substantial compute resource which we actively use across the discovery and development pipeline. Case studies in catalyst optimization and structure determination which have been enabled through this HPC environment will be discussed. A brief overview of the legacy of HPC development at MRL will be provided emphasizing the importance of a strategy of always having in place an HPC environment to handle the necessary calculations to prospectively drive programs.<br/>

Leveraging a large scale HPC environment for computational studies in catalyst design

255th National Meeting (2018)

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