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Reference type: Journal
Authors: Lousa D, Baptista AM, Soares CM
Article Title: A molecular perspective on nonaqueous biocatalysis: contributions from simulation studies.
Publication date: 2013
Journal: Physical Chemistry Chemical Physics
Volume: 15
Issue: (33)
Page numbers: 13723-13736.
DOI: 10.1039/C3CP51761F

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


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