Biological Studies of Energy Systems — NREL High Performance Computing

Abstract

<p>This project is concerned with biological questions of interest to biomass conversion and of fundamental importance in biological processes. In particular, we are investigating the mechanism of carbohydrate-active enzymes for both synthesis and deconstruction of glycopolymers found in the plant cell wall such as cellulose and hemicellulose as well as how lignin behaves in planta and in the presence of depolymerization catalysts. Multiple methodologies including molecular dynamics, quantum mechanics, and mixed classical and quantum mechanical systems will be utilized, and likewise multiple software packages will be employed including CHARMM, Amber, NAMD, GAMESS, and Gaussian. The outcome from this work overall will be enhanced understanding of natural systems for cost-effective biomass conversion.</p>

Allocation ID

PI The name of the Primary Investigator for this project