Department of Chemistry
University of Nebraska-Lincoln
Lincoln, Nebraska 68588 United States
Large-scale second-order perturbation theory (MP2) calculations are used to determine accurate active site structures in biological molecules. Such structural and energetics information can greatly help us understand the active site chemistry.
Energy Gradients in Combined Fragment Molecular Orbital and Polarizable Continuum Model (FMO/PCM) Calculation, Hui Li, Dmitri G. Federov, Takeshi Nagata, Kazuo Kitaura, Jan H. Jensen, and Mark S. Gordon