Data from: De novo active sites for resurrected Precambrian enzymes

Risso VA, Martinez Rodriguez S, Candel AM, Krüger DM, Pantoja-Uceda D, Ortega-Munoz M, Santoyo-Gonzalez F, Gaucher EA, Kamerlin SCL, Bruix M, Gavira JA, Sanchez-Ruiz JM

Date Published: July 20, 2017

DOI: http://dx.doi.org/10.5061/dryad.53629

 

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Title Molecular Dynamics Simulations of Ancestral and Modern β-Lactamases
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Description The data package contains topology and coordinate files, the neutralized system in a water box, the first and last frames of three independent 100ns molecular dynamics simulations per system, structures of representative conformational clusters, cluster summary files, and TSA parameter files.
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When using this data, please cite the original publication:

Risso VA, Martinez-Rodriguez S, Candel AM, Krüger DM, Pantoja-Uceda D, Ortega-Muñoz M, Santoyo-Gonzalez F, Gaucher EA, Kamerlin SCL, Bruix M, Gavira JA, Sanchez-Ruiz JM (2017) De novo active sites for resurrected Precambrian enzymes. Nature Communications 8: 16113. http://dx.doi.org/10.1038/ncomms16113

Additionally, please cite the Dryad data package:

Risso VA, Martinez Rodriguez S, Candel AM, Krüger DM, Pantoja-Uceda D, Ortega-Munoz M, Santoyo-Gonzalez F, Gaucher EA, Kamerlin SCL, Bruix M, Gavira JA, Sanchez-Ruiz JM (2017) Data from: De novo active sites for resurrected Precambrian enzymes. Dryad Digital Repository. http://dx.doi.org/10.5061/dryad.53629
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