Mechanism of a soluble fumarate reductase from Shewanella frigidimarina: A theoretical study

Article Abstract:

A study is presented to examine the mechanism of a soluble fumerate reductase from Shewanella frigidimarina and help clear some aspects in the path of fumarate reduction. The mechanism of a unique fumarate reductase is explored using the hybrid density functional B3LYP method. It is shown that the enzyme is essential to correctly position the substrate in the active site, stabilizing its extremely anionic character.

Chemical reactions, Density functionals, Density functional theory, Shewanella

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Molecular dynamics simulations of angiotensin II in aqueous and dimethyl sulfoxide environments

Article Abstract:

Extensive molecular dynamics (MD) simulations are carried out on angiotensin II peptide, both in aqueous and in dimethyl sulfoxide environments. Experimentally proposed models for the structure of angiostensin II in both environments are not consensual and the results obtained have provided some further insight about the structural properties of the hormone.

ACE inhibitors, Angiotensin converting enzyme inhibitors, Molecular dynamics, Aqueous solution reactions

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Parametrization of synthetic amino acids

Article Abstract:

The parametization and validation of a set of parameters, committed to the AMBER force field, for a series of noncoded amino acids is discussed. The peptide models, which include monosubstituted residues, are revealing considerable backbone flexibility.

Peptides, Amino acids, Chemical properties

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