@inproceedings{c53e2911c8df422887409c2b345ac5bc,
title = "Molecular models to emulate confinement effects on the internal dynamics of organophosphorous hydrolase",
abstract = "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 developed macroscopic and coarse-grain models of confinement to provide insights into how the nanocage environment steers enzyme conformational dynamics towards enhanced stability and enzymatic activity. The structural dynamics of organophosphorous hydrolase under the two confinement models are very distinct from each other. Comparisons of the present simulations show that only one model leads to an accurate depiction of the internal dynamics of the enzyme.",
keywords = "Atomistic molecular dynamics, Enhanced catalytic activity, Enzyme im-mobilization, Functionalized nanoporous support, Phosphotriesterase",
author = "Gomes, {Diego E.B.} and Lins, {Roberto D.} and Pascutti, {Pedro G.} and Straatsma, {Tjerk P.} and Soares, {Thereza A.}",
year = "2008",
doi = "10.1007/978-3-540-85557-6_7",
language = "English",
isbn = "3540855564",
series = "Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)",
pages = "68--78",
booktitle = "Advances in Bioinformatics and Computational Biology - Third Brazilian Symposium on Bioinformatics, BSB 2008, Proceedings",
note = "3rd Brazilian Symposium on Bioinformatics, BSB 2008 ; Conference date: 28-08-2008 Through 30-08-2008",
}