Structural Understanding (structural + understanding)

Distribution by Scientific Domains

Selected Abstracts

"Inhibition" of the Enzyme Model TpPh,MeZn,OH by Diketo Compounds

Teame Tekeste
Abstract In order to gain a structural understanding of zinc enzyme inhibition, the model complex TpPh,MeZn,OH was treated with various diketo compounds. ,-Keto carboxylic acids were attached to the zinc ion as anionic O,O-chelate ligands, of which benzoylformate was oxidatively decarboxylated in air to form the benzoate complex. Two functionalized ,-diketones did not use their functionality in forming the ,-diketonate complexes. Of the ,-diketones, 2,3-pentanedione formed the ,-keto enolate complex, while 1-phenyl-1,2-propanedione underwent oxidative C,C coupling resulting in a red dinuclear bis(,-keto enolato) complex. Of the diaryl-,-diketones, benzil did not react, but pyridil underwent hydrolytic cleavage to pyridine-2-carbaldehyde and picolinate, of which the latter was bound to the zinc ion as an N,O-chelate ligand.( Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006) [source]

Coalition Cabinet Decision Making: Institutional and Psychological Factors,

Juliet Kaarbo
This essay reviews the intersection between institutional and psychological conditions that occurs in multiparty coalition cabinets and the effects on foreign policy and decision making. Parallel research in social psychology and foreign policy can provide clues to the underlying mechanisms linking institutional context to policymaking and policy choices. The psychological processes involved in group polarization, persuasion, and other influence strategies as well as psychological factors affecting the quality of decision making are important in coalition cabinets and are reinforced by the particular institutional dynamics of multiparty governance. Indeed, this essay proposes that future research focus on contingency factors in the policymaking process, given the competing views on the effects of multiple advocacy on the quality of decision making and on the types of foreign policies associated with multiparty cabinets. More broadly, this essay supports the view that a highly structural understanding of the effects of institutions on politics and policies is incomplete and that research on the interplay among structures and human agents is critical. [source]

Platform biochemicals for a biorenewable chemical industry

Basil J. Nikolau
Summary The chemical industry is currently reliant on a historically inexpensive, petroleum-based carbon feedstock that generates a small collection of platform chemicals from which highly efficient chemical conversions lead to the manufacture of a large variety of chemical products. Recently, a number of factors have coalesced to provide the impetus to explore alternative renewable sources of carbon. Here we discuss the potential impact on the chemical industry of shifting from non-renewable carbon sources to renewable carbon sources. This change to the manufacture of chemicals from biological carbon sources will provide an opportunity for the biological research community to contribute fundamental knowledge concerning carbon metabolism and its regulation. We discuss whether fundamental biological research into metabolic processes at a holistic level, made possible by completed genome sequences and integrated with detailed structural understanding of biocatalysts, can change the chemical industry from being dependent on fossil-carbon feedstocks to using biorenewable feedstocks. We illustrate this potential by discussing the prospect of building a platform technology based upon a concept of combinatorial biosynthesis, which would explore the enzymological flexibilities of polyketide biosynthesis. [source]

The Conformations of Amino Acids on a Gold(111) Surface

CHEMPHYSCHEM, Issue 8 2010
Martin Hoefling
Abstract The interactions of amino acids with inorganic surfaces are of interest for biologists and biotechnologists alike. However, the structural determinants of peptide,surface interactions have remained elusive, but are important for a structural understanding of the interactions of biomolecules with gold surfaces. Molecular dynamics simulations are a tool to analyze structures of amino acids on surfaces. However, such an approach is challenging due to lacking parameterization for many surfaces and the polarizability of metal surfaces. Herein, we report DFT calculations of amino acid fragments in vacuo and molecular dynamics simulations of the interaction of all amino acids with a gold(111) surface in explicit solvent, using the recently introduced polarizable gold force field GolP. We describe preferred orientations of the amino acids on the metal surface. We find that all amino acids preferably interact with the gold surface at least partially with their backbone, underlining an unfolding propensity of gold surfaces. [source]