Mechanistic Study of the Reaction of Thiol-Containing Enzymes with α,β-Unsaturated Carbonyl Substrates by Computation and Chemoassays

Kinetic Glutathione Chemoassay To Quantify Thiol Reactivity of Organic ElectrophilesApplication to α,β-Unsaturated Ketones, Acrylates, and Propiolates

(2009) Alexander Böhme et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Tautomeric Equilibria of 3-Formylacetylacetone: Low-Temperature NMR Spectroscopy and ab Initio Calculations

(2009) Eline M. Basílio Janke et al.   JOURNAL OF ORGANIC CHEMISTRY

Origin of the Reactivity Differences of Substituted Aziridines: CN vs CC Bond Breakages

(2009) Alexander Paasche et al.   JOURNAL OF ORGANIC CHEMISTRY

Rational Design of Improved Aziridine-Based Inhibitors of Cysteine Proteases

(2009) Verena Buback et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Catalytic Role of Calix[4]hydroquinone in Acetone−Water Proton Exchange: A Quantum Chemical Study of Proton Transfer via Keto−Enol Tautomerism

(2008) M. Zakharov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Atomistic Insights into the Inhibition of Cysteine Proteases:  First QM/MM Calculations Clarifying the Regiospecificity and the Inhibition Potency of Epoxide- and Aziridine-Based Inhibitors

(2008) Milena Mladenovic et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Atomistic Insights into the Inhibition of Cysteine Proteases: First QM/MM Calculations Clarifying the Stereoselectivity of Epoxide-Based Inhibitors

(2008) Milena Mladenovic et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the Origin of the Stabilization of the Zwitterionic Resting State of Cysteine Proteases: A Theoretical Study

(2008) Milena Mladenovic et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY