Multiscale Approach to the Simulation of Lignocellulosic Biomass


Principal Investigators:
Mark Gordon, Masha Sosonkina, Theresa Windus


A multi-scale approach, from very high accuracy quantum chemistry methods, to coarse grained potentials that are derived directly from quantum mechanics, to large scale stochastic models will be developed and applied to important problems in bio-remediation, including the interactions of heavy metal complexes with proteins and their building blocks. To make this effort computationally viable, new parallel computing paradigms will be developed, including innovative methods that are designed to take advantage of new petascale hardware systems.


Rios D; Schoendorff G; Van Stipdonk M J; Gordon M S; Windus T L; Gibson J K; de Jong W A . 2012. Roles of Acetone and Diacetone Alcohol in Coordination and Dissociation Reactions of Uranyl Complexes. Inorganic Chemistry. 51:12768-12775. abstract
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