Structural, Kinetic, and Theoretical Studies on Models of the Zinc-Containing Phosphodiesterase Active Center: Medium-Dependent Reaction Mechanisms

Theoretical characterization of transiti

Theoretical characterization of transition structure for the enzyme-catalyzed reaction at the active center of lactate dehydrogenase. Geometry and transition vector dependence upon computing method and model system

✍ J. Andrés; V. Moliner; V. S. Safont 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 680 KB

A theoretical study of the catalytic mechanism of lactate dehydrogenase enzyme on different model systems was carried out with the help of the PM3 semi-empirical procedure and an ab initio method at the 4-31G and 6-31G\*\* basis sets at a Hartree-Fock (HF) level of theory. The geometry, transition