Published February 20, 2023
| Version v3
Dataset
Open
Molecular dynamics simulations PksD AH
Authors/Creators
- 1. Department of Chemistry, Univeristy of Warwick
- 2. Department of Physics, University of Texas
Description
This data set includes topology files, trajectories and force field parameters for non-standard residues for the molecular dynamics simulations discussed in the accompanying manuscript "Basis for controlled acyl chain hydrolysis in trans-AT polyketide synthases"
Files
PksD_AH_Oas99.zip
Files
(8.1 GB)
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md5:da6bbf3a884b21b110ec75530e2d2f99
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md5:64831bfb0a2b62cdb689facfe77837f7
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md5:65a00463ca806c7c3225a759db84cca6
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1.8 GB | Preview Download |
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md5:84701b2e57f06864b1bdc05eeb20e57c
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558.1 MB | Preview Download |
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md5:624898c7fbf97cd6a24a6801ac481653
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293.9 MB | Preview Download |
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md5:624ea93dd102d68b4fed242715fcdb9a
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md5:f8636bb81395ff2d3df15d337a828131
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292.9 MB | Preview Download |
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md5:afe51fa40c344371f82eaa4c1e1267f3
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75.7 MB | Preview Download |
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md5:333ac51685fb8ba63309b312d327ae13
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126.2 MB | Preview Download |
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md5:e58811e70ec980c3eed7071a825d9a91
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453.7 kB | Preview Download |
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md5:53c47f1b4a7d923664617a9fde87293f
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356.5 MB | Preview Download |
Additional details
Related works
- Is supplement to
- Preprint: 10.1101/2023.08.11.552765 (DOI)
Funding
- UK Research and Innovation
- Mapping Protein-Protein Interactions in Modular Polyketide Synthases by Carbene Footprinting BB/R012121/1
- UK Research and Innovation
- Elucidating and exploiting docking domain-mediated carrier protein recognition in natural product megasynthetases BB/R010218/1
- UK Research and Innovation
- Midlands Integrative Biosciences Training Partnership (MIBTP) BB/M01116X/1