1Department of Chemistry and Department of Biochemistry and Molecular Biology, Michigan State University, 578 S. Shaw Lane, East Lansing, Michigan 48824-1322, United States
2Department of Computer Science and Engineering, Michigan State University, 428 S. Shaw Lane, East Lansing, Michigan 48824-1322, United States
3San Diego Supercomputer Center, University of California San Diego, 9500 Gilman Drive, La Jolla, California 92093-0505, United States
4Department of Mechanical Engineering, Pennsylvania State University, University Park, Pennsylvania 16802, United States