Two decades ago, theoretical model calculations played a truly minor role in understanding
mechanisms of redox-active metalloenzymes. The methods available to treat transition …

This Overview describes the general concepts behind the quantum chemical cluster
approach for modeling enzyme active sites and reaction mechanisms. First, the underlying …

Phosphotriesters are one class of highly toxic synthetic compounds known as
organophosphates. Wide spread usage of organophosphates as insecticides as well as …

Hybrid quantum mechanical/molecular mechanical (QM/MM) approaches have been used
to provide a general scheme for chemical reactions in proteins. However, such approaches …

Kinetic analyses of promiscuous enzymes reveal rate accelerations,(kcat/KM)/k2, of up to
1018 for their secondary activities. Such large values suggest that binding and catalysis can …

Metals are present in more than one-third of all proteins as they occur in nature, and are
usually important in biological function or maintenance of the structure. Some are present as …

The development of high-performance catalyst materials with high catalytic activity for the
hydrolysis of organophosphorus toxicants without additional pH buffer conditions has …

This review discusses methods for the asymmetric synthesis of P-chiral tri-, tetra-and
pentacoordinated organophosphorus compounds with many applications in stereoselective …

The organophosphorus chemical warfare agents were initially synthesized in the 1930's and
are some of the most toxic compounds ever discovered. The standard means of …

Organophosphate compounds (OPs) have been employed in the agricultural industry as
pesticides and insecticides for several decades. Many of the methods used currently for the …