In silicoscreening of 393 mutants facilitates enzyme engineering of amidase activity in CalB

Esterases with an Introduced Amidase-Like Hydrogen Bond in the Transition State Have Increased Amidase Specificity

(2012) Per-Olof Syrén et al.   CHEMBIOCHEM

A Computational Methodology to Screen Activities of Enzyme Variants

(2012) Martin R. Hediger et al.   PLoS One

Iterative approach to computational enzyme design

(2012) H. K. Privett et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Bioinformatic analysis of alpha/beta-hydrolase fold enzymes reveals subfamily-specific positions responsible for discrimination of amidase and lipase activities

(2012) D. A. Suplatov et al.   PROTEIN ENGINEERING DESIGN & SELECTION

Towards Quantitative Computer-Aided Studies of Enzymatic Enantioselectivity: The Case ofCandida antarcticaLipase A

(2011) Maria P. Frushicheva et al.   CHEMBIOCHEM

Rational redesign of Candida antarctica lipase B for the ring opening polymerization of d,d-lactide

(2011) Mohamad Takwa et al.   CHEMICAL COMMUNICATIONS

High-Throughput Virtual Screening Using Quantum Mechanical Probes: Discovery of Selective Kinase Inhibitors

(2010) Ting Zhou et al.   ChemMedChem

Lipases for use in industrial biocatalysis: Specificity of selected structural groups of lipases

(2010) Sangeeta Naik et al.   JOURNAL OF MOLECULAR CATALYSIS B-ENZYMATIC

Coupling and uncoupling mechanisms in the methoxythreonine mutant of cytochrome P450cam: a quantum mechanical/molecular mechanical study

(2009) Muhannad Altarsha et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

QM/MM Simulation on P450 BM3 Enzyme Catalysis Mechanism

(2009) Li Tian et al.   Journal of Chemical Theory and Computation

High Level QM/MM Modeling of the Formation of the Tetrahedral Intermediate in the Acylation of Wild Type and K73A Mutant TEM-1 Class A β-Lactamase†

(2009) Johannes C. Hermann et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Do Quantum Mechanical Energies Calculated for Small Models of Protein-Active Sites Converge?†

(2009) LiHong Hu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mechanism of Cdc25B Phosphatase with the Small Molecule Substratep-Nitrophenyl Phosphate from QM/MM-MFEP Calculations

(2009) Jerry M. Parks et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Protein Design by Directed Evolution

(2008) Christian Jäckel et al.   Annual Review of Biophysics