Published July 17, 2024
| Version v1
Dataset
Open
Enriching productive mutational paths accelerates enzyme evolution
Creators
- 1. Competence Center for Biocatalysis, Zurich University of Applied Sciences, 8820 Waedenswil, Switzerland
- 2. Center for Cooperative Research in Biosciences, Basque Research and Technology Alliance, 48160 Derio, Spain
- 3. Department of Computer Science, ETH Zurich, 8092 Zurich, Switzerland
- 4. Department of Biotechnology and Enzyme Catalysis, University of Greifswald, 17487 Greifswald, Germany
- 5. Laboratory of Organic Chemistry, ETH Zurich, 8093 Zurich, Switzerland
Description
Quantum mechanical calculations of the Kemp elimination catalyzed by HG3.R5: cluster model transition structures (full QM) in MOL2 format), and enzyme-substrate complex and transition structures (hybrid QM/MM) in PDB format.
Files
input_vurqe.zip
Files
(85.9 GB)
| Name | Size | Download all |
|---|---|---|
|
md5:aeb4e80d5edbf45fc1907decf74339d7
|
7.4 kB | Download |
|
md5:ebc9ceaa06d47a941f9a891a6d2379d6
|
7.4 kB | Download |
|
md5:6dedf1d9b9d6c3a22bac13f1695cd408
|
7.3 kB | Download |
|
md5:6275e437dab2143584a1e514658e21cb
|
7.3 kB | Download |
|
md5:1de4251207b71325e7e1369a5f372f6e
|
7.7 kB | Download |
|
md5:3698791a00388feb4339e346dd5d45c8
|
702.8 kB | Download |
|
md5:7a520ddd0fc568d6fac68b3a2193d173
|
7.7 kB | Download |
|
md5:45ae468ca6cbcf45b2806aeb76434955
|
702.8 kB | Download |
|
md5:64cfd11bbd0f8256967556e0d94994f6
|
7.5 kB | Download |
|
md5:457a100b66f901533adc7265452620bb
|
702.9 kB | Download |
|
md5:eeb23247936896b261509c3ce8a10b31
|
7.5 kB | Download |
|
md5:dad26813d1c8440b581ef04c6abbb2fc
|
702.9 kB | Download |
|
md5:547582f374188fa79cc2d69084afb70b
|
2.4 GB | Download |
|
md5:fb32edb695eb40286169533cc10d366a
|
2.4 GB | Download |
|
md5:a40da9052c9589c03a9a1b49bd7ca495
|
2.4 GB | Download |
|
md5:f89b69fd1acf59b3eca511a25167d36a
|
2.5 GB | Download |
|
md5:20b4bbc96c0cb54e4239aab3b1f392a7
|
2.4 GB | Download |
|
md5:3e52a8aca2f861a05f7ea492eab6ea8f
|
2.4 GB | Download |
|
md5:cbd71b7a22aec5a00d94dd1e4230d78e
|
2.4 GB | Download |
|
md5:e7170c74311f4258ac13d8efcf3f73a6
|
2.4 GB | Download |
|
md5:5f94cfabc68fd4c197c746785017dabb
|
2.4 GB | Download |
|
md5:5aa9d10b58175f5d59cad84fe6e0b8d3
|
2.4 GB | Download |
|
md5:504444a6bb41d92a1ce8f2f8d3301fd2
|
2.4 GB | Download |
|
md5:2e6a8c4f38237636e82324f7753390ba
|
2.5 GB | Download |
|
md5:7905ac2dd79d0ee74fe74657d816c73a
|
2.5 GB | Download |
|
md5:6409e1883dec355ea11d73fe0d5c7135
|
2.4 GB | Download |
|
md5:6b701af974fa5a0c36a167a5cc7a3752
|
2.5 GB | Download |
|
md5:575e814ff370b7fa468344abb57d98e0
|
2.4 GB | Download |
|
md5:e71ed8f0c42fe82c33bab0e1bfe96099
|
2.4 GB | Download |
|
md5:2df1818b96afb99434be9f26cca8db31
|
2.5 GB | Download |
|
md5:fbffaee44be7fa7060ddfa649de6e364
|
2.4 GB | Download |
|
md5:ca7fc7b08ec3feecd7b295d1fad8227c
|
2.5 GB | Download |
|
md5:a6299ff972518c800b915464f674eb85
|
2.5 GB | Download |
|
md5:fb9cd9783a61a5a93c750fcc9bea68cd
|
2.4 GB | Download |
|
md5:db8ad254a4abfb6d71d02c7fa54a3da2
|
2.4 GB | Download |
|
md5:f4c610bd5112284d1cef7f19e56181bb
|
2.4 GB | Download |
|
md5:321bb7aa79fb11c26b60038222401698
|
2.5 GB | Download |
|
md5:cfd2311f6acf0cb1b8b50f7c78f98da7
|
2.5 GB | Download |
|
md5:5e18a3aef714fb2f002238971953f0a5
|
2.5 GB | Download |
|
md5:f8b60fe191384a876f205f19d7cd7207
|
2.5 GB | Download |
|
md5:f3c9337345595447ffb1dabd60de5d7f
|
2.5 GB | Download |
|
md5:e738cd0026ec7f4026e5cd52472f2eff
|
2.5 GB | Download |
|
md5:9439e1d2484983a565454e7fb47826d7
|
2.4 GB | Download |
|
md5:6c512dcd9abdce53e6e8bfdcb65e9e2f
|
2.5 GB | Download |
|
md5:7b05ebd8b6680d2cf6d9045a6d69d417
|
2.5 GB | Download |
|
md5:89895486287f43463e084933b5909969
|
2.4 GB | Download |
|
md5:37e83e84d2127b23ae12ae87f9e73971
|
2.5 GB | Download |
|
md5:c866b3f05cb4fc5f56ee31b8da1adcd4
|
769.5 kB | Preview Download |
|
md5:d73070475c9fcf485583794b800d3ec3
|
323.5 MB | Preview Download |