Jul 23, 2013

A molecular perspective on nonaqueous biocatalysis: contributions from simulation studies

Physical Chemistry Chemical Physics : PCCP
Diana LousaCláudio M Soares


The technological value of nonaqueous enzymology has been recognized for more than thirty years. A detailed understanding of the molecular determinants of enzyme behaviour in nonaqueous media is essential to explore their potential. Computer simulations have provided valuable contributions to this field, having elucidated how the solvent affects the structural and dynamic properties of enzymes, as well as their activity and enantioselectivity. They have also helped to shed light on the effect of hydration and the role of counterions. In this perspective, we describe the major challenges and achievements of molecular simulations of enzymes in different types of nonaqueous solvents, including organic solvents, ionic liquids and supercritical fluids.

  • References70
  • Citations15


  • References70
  • Citations15

Mentioned in this Paper

Molecular Dynamics
Molecular Stereochemistry
Enzymes, antithrombotic
Enzymatic Biochemistry
Tertiary Protein Structure
Quantum Theory
Ionic Liquids
Organic solvent product
Enzymes for Treatment of Wounds and Ulcers
Body Fluids

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