Published November 15, 2023
| Version v1
Dataset
Open
Rate-enhancing PETase mutations determined through DFT/MM molecular dynamics simulations†
Authors/Creators
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1.
University of Cuenca
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2.
Rede de Química e Tecnologia
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3.
Universidade do Porto
Description
Raw data for classical MD simulations ran with Gromacs 2018.3 for the two mutants Asp83Asn and Asp89Asn.
Raw data for quantum mechanics/molecular mechanics simulations ran with CP2K 6.1 for the two mutants Asp83Asn and Asp89Asn.
Distance and free energy analysis from the QM/MM MD simulations for the wild-type and the two mutants Asp83Asn and Asp89Asn.
Files
Additional details
Related works
- Is source of
- Journal article: 10.1039/D3NJ04204A (DOI)
Funding
- Fundação para a Ciência e Tecnologia
- Laboratório Associado para a Química Verde - Tecnologias e Processos Limpos UIDP/50006/2020
- Partnership for Advanced Computing in Europe
- Biodegradation Plastics - Biodegradation Plastics 2019215204