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Digitalis purpurea P5 beta R2, encoding steroid 5 beta-reductase, is a novel defense-related gene involved in cardenolide biosynthesis.
The stereospecific 5 beta-reduction of progesterone is a required step for cardiac glycoside biosynthesis in foxglove plants. Recently, we have isolated the gene P5 beta R, and here we investigateExpand
GEPOL: An improved description of molecular surfaces. III. A new algorithm for the computation of a solvent‐excluding surface
The new algorithm for computing the Solvent‐Excluding Surface included in the GEPOL93 program is described. Expand
The catalytic mechanism of carboxylesterases: a computational study.
The catalytic mechanism of carboxylesterases (CEs, EC is explored by computational means. CEs hydrolyze ester, amide, and carbamate bonds found in xenobiotics and endobiotics. They can alsoExpand
Theoretical insights in enzyme catalysis.
In this tutorial review we show how the methods and techniques of computational chemistry have been applied to the understanding of the physical basis of the rate enhancement of chemical reactions byExpand
Theoretical modeling of enzyme catalytic power: analysis of "cratic" and electrostatic factors in catechol O-methyltransferase.
A comparative theoretical study of a bimolecular reaction in aqueous solution and catalyzed by the enzyme catechol O-methyltransferase (COMT) has been carried out by a combination of two hybrid QM/MMExpand
Molecular surface area and hydrophobic effect.
Enzyme molecular mechanism as a starting point to design new inhibitors: a theoretical study of O-GlcNAcase.
O-Glycoprotein 2-acetamino-2-deoxy-β-D-glucopyranosidase (O-GlcNAcase) hydrolyzes O-linked 2-acetamido-2-deoxy-β-D-glucopyranoside (O-GlcNAc) residues from post-translationally modifiedExpand
Rotational constants and dipole moments of interstellar polyynes: a comparative MP2 and density functional (BP86) study
Abstract By means of theoretical calculations the rotational constants and dipole moments of the first members of the polyynes families (cyanopolyynes, methylcyanopolyynes and isocyanopolyynes) haveExpand
Peptide Bond Formation Mechanism Catalyzed by Ribosome.
In this paper we present a study of the peptide bond formation reaction catalyzed by ribosome. Different mechanistic proposals have been explored by means of Free Energy Perturbation methods withinExpand
Unraveling the role of protein dynamics in dihydrofolate reductase catalysis
Significance The role of protein dynamics in enzyme catalysis remains a topic of considerable debate. Here, we use a combination of experimental and computational methods to identify the origins ofExpand