Molecular Models to Emulate Confinement Effects on the Internal Dynamics of Organophosphorous Hydrolase

• Published in: Advances in Bioinformatics and Computational Biology Vol. 5167; pp. 68 - 78
• Main Authors: Gomes, Diego E. B., Lins, Roberto D., Pascutti, Pedro G., Straatsma, Tjerk P., Soares, Thereza A.
• Format: Book Chapter
• Language: English
• Published: Germany Springer Berlin / Heidelberg 2008; Springer Berlin Heidelberg
• Series: Lecture Notes in Computer Science
• Subjects: atomistic molecular dynamics; enhanced catalytic activity; enzyme im-mobilization; functionalized nanoporous support; phosphotriesterase

The confinement of the metalloenzyme organophosphorous hydrolase in functionalized mesoporous silica (FMS) enhances the stability and increases catalytic specific activity by 200% compared to the enzyme in solution. The mechanism by which these processes take place is not well understood. We have de...