Data from: Enzyme architecture: modeling the operation of a hydrophobic clamp in catalysis by triosephosphate isomerase

Kulkarni YS, Liao Q, Petrovic D, Krüger DM, Strodel B, Amyes TL, Richard JP, Kamerlin SCL

Date Published: July 7, 2017

DOI: https://doi.org/10.5061/dryad.f9v80

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Title Triosephosphate Isomerase Simulations
Downloaded 9 times
Description The data package contains all input, topology and parameter files necessary for rerunning the simulations. It also contains coordinates, in PDB format, of all initial and equilibrated protein-substrate complexes, as well as of key stationary points along the simulation trajectories.
Download TIM_data_package_dryad.zip (14.60 Mb)
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When using this data, please cite the original publication:

Kulkarni YS, Liao Q, Petrović D, Krüger DM, Strodel B, Amyes TL, Richard JP, Kamerlin SCL (2017) Enzyme architecture: modeling the operation of a hydrophobic clamp in catalysis by triosephosphate isomerase. Journal of the American Chemical Society 139(30): 10514-10525. https://doi.org/10.1021/jacs.7b05576

Additionally, please cite the Dryad data package:

Kulkarni YS, Liao Q, Petrovic D, Krüger DM, Strodel B, Amyes TL, Richard JP, Kamerlin SCL (2017) Data from: Enzyme architecture: modeling the operation of a hydrophobic clamp in catalysis by triosephosphate isomerase. Dryad Digital Repository. https://doi.org/10.5061/dryad.f9v80
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