An exciting but challenging road ahead for computational enzyme design

Computational Design of an Enzyme Catalyst for a Stereoselective Bimolecular Diels-Alder Reaction

(2010) J. B. Siegel et al.   SCIENCE

Advances in Quantum and Molecular Mechanical (QM/MM) Simulations for Organic and Enzymatic Reactions

(2009) Orlando Acevedo et al.   ACCOUNTS OF CHEMICAL RESEARCH

Observing biological dynamics at atomic resolution using NMR

(2009) Anthony K. Mittermaier et al.   TRENDS IN BIOCHEMICAL SCIENCES

Advances in laboratory evolution of enzymes

(2008) Shimon Bershtein et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Efficient calculation of configurational entropy from molecular simulations by combining the mutual-information expansion and nearest-neighbor methods

(2008) Vladimir Hnizdo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structural Reorganization and Preorganization in Enzyme Active Sites: Comparisons of Experimental and Theoretically Ideal Active Site Geometries in the Multistep Serine Esterase Reaction Cycle

(2008) Adam J. T. Smith et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Kemp elimination catalysts by computational enzyme design

(2008) Daniela Röthlisberger et al.   NATURE

De Novo Computational Design of Retro-Aldol Enzymes

(2008) L. Jiang et al.   SCIENCE