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Issue 33, 2013
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A molecular perspective on nonaqueous biocatalysis: contributions from simulation studies

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Abstract

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.

Graphical abstract: A molecular perspective on nonaqueous biocatalysis: contributions from simulation studies

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Publication details

The article was received on 24 Apr 2013, accepted on 21 Jun 2013 and first published on 24 Jun 2013


Article type: Perspective
DOI: 10.1039/C3CP51761F
Citation: Phys. Chem. Chem. Phys., 2013,15, 13723-13736
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    A molecular perspective on nonaqueous biocatalysis: contributions from simulation studies

    D. Lousa, A. M. Baptista and C. M. Soares, Phys. Chem. Chem. Phys., 2013, 15, 13723
    DOI: 10.1039/C3CP51761F

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