Proton shuttles and phosphatase activity in soluble epoxide hydrolase
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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 ...
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 ...
We present a photoemission study on reactivity of the Au-Si system. We studied gold films evaporated atop ultrathin silicon layers previously deposited on GaAs. Following analysis of both the Si 2p core level and the Au 5d valence band spectra related resp ...
The aim of this study is to identify the reaction mechanism of methanol dehydrogenation on sodium carbonate catalyst. Quantitative analyses of the products of methanol dehydrogenation on sodium carbonate catalyst at 963 K indicate that methane is formed in ...
The novel fast-growth or multiple steering mol. dynamics (MSMD) technique has been recently developed by Jarzynski to calc. free energy profiles along general transformation pathways (Phys. Rev. Lett. 1997, 78, 2690-2693; Phys. Rev. E 1997, 56, 5018-5035). ...
The authors present a QM/MM ab initio mol. dynamics study of the peptide hydrolysis reaction catalyzed by HIV-1 protease. The QM/MM calcns. are based on previous extensive classical MD simulations on the protein in complex with a model substrate. Gradient- ...
Isocitrate lyase (ICL) plays a pivotal role in the persistence of Mycobacterium tuberculosis in mice by sustaining intracellular infection in inflammatory macrophages. The enzyme allows net carbon gain by diverting acetyl-CoA from beta-oxidation of fatty a ...
In the context of the chem. of potentially prebiol. natural products it would be important to know whether, from a chem. point of view, glycolaldehyde phosphate could be considered as a potentially prebiol. natural material. In this connection, the reactio ...
The kinetics of an enzymic transesterification reaction were studied by considering a model reaction: the transesterification of a racemic mixt. of phenylalanine Pr ester with 1,4-butanediol by chymotrypsin (EC 3.4.21.1). The model developed, describing th ...
