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with tag 'xray'
March 27, 2013
Publication: Case Study - Where's the Proton? How accurate crystallographic refinement using QM-methods can inform this often difficult choice.February 13, 2013
Publication: Conformational Analysis and Parallel QM/MM X-ray Refinement of Protein Bound Anti-Alzheimer Drug DonepezilFebruary 24, 2012 November 13, 2011 May 19, 2011
Publication: Accurate assessment of the strain energy in a protein-bound drug using QM/MM X-ray refinement and converged quantum chemistryMay 01, 2010 May 12, 2009 January 18, 2007
Publication: Understanding the Substrate Selectivity and the Product Regioselectivity of Orf2-Catalyzed Aromatic PrenylationsDecember 15, 2005
Publication: Critical assessment of the performance of the semiempirical divide and conquer method for single point calculations and geometry optimizations of large chemical systemsMarch 01, 2005
Publication: Refinement of protein crystal structures using energy restraints derived from linear-scaling quantum mechanicsDecember 10, 2004