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The emergence of drug-resistant variants is a serious side effect assocd. with acquired immune deficiency syndrome therapies based on inhibition of human immunodeficiency virus type 1 protease (HIV-1 PR). In these variants, compensatory mutations, usually ...
A parallel study of the radical copper enzyme galactose oxidase (GOase) and a low mol. wt. analog of the active site was performed with dynamic d. functional and mixed quantum-classical calcns. This combined approach enables a direct comparison of the prop ...
A parallel study of the radical-copper enzyme Galactose Oxidase (GOase) and a low mol. wt. analog of the active site (Wang et. al. , Science 279, 537 (1998)) was performed with dynamical d. functional and mixed quantum-classical (QM/MM) calcns. This combin ...
Electrochem. promotion (EP) of gas-phase catalysis with O2--conducting solid electrolytes is addressed. The behavior of the ref. electrode, prepd. by deposition of a gold film, was found to be quasi-reversible, 12O2/O2- being the potential detg. redox coup ...
Caspases are fundamental targets for pharmaceutical interventions in a variety of diseases involving disregulated apoptosis. Here, we present a quantum mechanics/mol. mechanics Car-Parrinello study of key steps of the enzymic reaction for a representative ...
The efficiency of selection for catalysis by phage display library was studied using a ligase (the Escherichia coli biotin ligase BirA) and an endopeptidase (the rat trypsin His57->Ala mutant) as model enzymes. These enzymes could be displayed on phage as ...
Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) is a key enzyme in the glycolytic metabolism and the production of energy. This probably explains why GAPDH was evidenced as a major therapeutical target in several parasitic diseases; either as a vaccine ca ...
Development of selective oxidation catalysts is a major concern of modern chemical industry. Among several systems, VTi-oxide based catalysts showed the most promising and versatile, able to catalyse key reactions like oxidation of o-xylene to phtalic anhy ...
A computational framework has been developed for the construction and evaluation of metabolic pathways given input substrates and knowledge of enzyme-catalyzed reactions. Application of the framework creates new and existing routes to both chems. known to ...
Zinc(II)-beta-lactamases are among the latest generation of antibiotic-resistant enzymes developed by bacteria against beta-lactams. Here we have used density functional theory to provide the full structure of the catalytic site from Bacillus cereus mononu ...
