cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.3473927
title: Molecular dynamics simulations of the interaction of wild type human CYP2J2 with EPA (POSES 1-4)

description: <strong>Description of files in this dataset:</strong> <strong>MD_wt_CYP2J2_EPA_StateX_repeatY.zip</strong> : Series of zipped directories for molecular dynamics simulations of eicosapentaenoic acid (EPA) in the active site of wild type CYP2J2. X is the docking pose number that constitutes the starting point of the simulation (the 4 lowest-energy poses from docking were selected as the starting points of the simulations - this dataset is State(pose) 1). Y is the repeat (each simulation was repeated 3 times, hence there are 3 repeats per pose). Each directory contains the following sub-directories: 001.leap : Amber parameter and coordinate files; PDBs; ligands; leap commands 002.min : Minimisation stage 003.heat : Heating stage 004.equil: Equilibration stage 005.md : Production stage 006.analysis : Basic energy graphs 007.cpptraj: Contains only the file strip.md.nc (Amber trajectories stripped of water in netCDF format)
description: See Abelak_etal_Methods.pdf in 10.5281/zenodo.3465884 for details of how the data were produced. Funding and acknowledgments KKA was supported by a PhD studentship from the London Interdisciplinary Biosciences Consortium (LIDo) BBSRC Doctoral Training Partnership programme. The work presented here made use of Emerald, a GPU-accelerated High Performance Computer, made available by the Science and Engineering South Consortium operated in partnership with the STFC Rutherford-Appleton Laboratory.
DOI: 10.5281/zenodo.3483593
title: Molecular dynamics simulations of the interaction of mutant human CYP2J2 (R111A) with arachidonic acid (POSES 1-3)

description: <strong>Description of files in this dataset:</strong> <strong>MD_mutR111A_CYP2J2_AA_StateX_repeatY.zip</strong> : Series of zipped directories for molecular dynamics simulations of arachidonic acid in the active site of the R111A mutant CYP2J2. X is the docking pose number that constitutes the starting point of the simulation (the 6 lowest-energy poses from docking were selected as the starting points of the simulations - this dataset is State(pose) 1). Y is the repeat (each simulation was repeated 3 times, hence there are 3 repeats per pose). Each directory contains the following sub-directories: 001.leap : Amber parameter and coordinate files; PDBs; ligands; leap commands 002.min : Minimisation stage 003.heat : Heating stage 004.equil: Equilibration stage 005.md : Production stage 006.analysis : Basic energy graphs 007.cpptraj: Contains only the file strip.md.nc (Amber trajectories stripped of water in netCDF format)
description: See Abelak_etal_Methods.pdf in 10.5281/zenodo.3465884 for details of how the data were produced. Funding and acknowledgments KKA was supported by a PhD studentship from the London Interdisciplinary Biosciences Consortium (LIDo) BBSRC Doctoral Training Partnership programme. The work presented here made use of Emerald, a GPU-accelerated High Performance Computer, made available by the Science and Engineering South Consortium operated in partnership with the STFC Rutherford-Appleton Laboratory.
DOI: 10.5281/zenodo.3483594
title: Molecular dynamics simulations of the interaction of mutant human CYP2J2 (R111A) with arachidonic acid (POSES 1-3)

description: <strong>Description of files in this dataset:</strong> <strong>MD_mutR111A_CYP2J2_AA_StateX_repeatY.zip</strong> : Series of zipped directories for molecular dynamics simulations of arachidonic acid in the active site of the R111A mutant CYP2J2. X is the docking pose number that constitutes the starting point of the simulation (the 6 lowest-energy poses from docking were selected as the starting points of the simulations - this dataset is State(pose) 1). Y is the repeat (each simulation was repeated 3 times, hence there are 3 repeats per pose). Each directory contains the following sub-directories: 001.leap : Amber parameter and coordinate files; PDBs; ligands; leap commands 002.min : Minimisation stage 003.heat : Heating stage 004.equil: Equilibration stage 005.md : Production stage 006.analysis : Basic energy graphs 007.cpptraj: Contains only the file strip.md.nc (Amber trajectories stripped of water in netCDF format)
description: See Abelak_etal_Methods.pdf in 10.5281/zenodo.3465884 for details of how the data were produced. Funding and acknowledgments KKA was supported by a PhD studentship from the London Interdisciplinary Biosciences Consortium (LIDo) BBSRC Doctoral Training Partnership programme. The work presented here made use of Emerald, a GPU-accelerated High Performance Computer, made available by the Science and Engineering South Consortium operated in partnership with the STFC Rutherford-Appleton Laboratory.
DOI: 10.5281/zenodo.3483965
title: Molecular dynamics simulations of the interaction of mutant human CYP2J2 (R111A) with arachidonic acid (POSES 4-6)

description: <strong>Description of files in this dataset:</strong> <strong>MD_mutR111A_CYP2J2_AA_StateX_repeatY.zip</strong> : Series of zipped directories for molecular dynamics simulations of arachidonic acid in the active site of the R111A mutant CYP2J2. X is the docking pose number that constitutes the starting point of the simulation (the 6 lowest-energy poses from docking were selected as the starting points of the simulations - this dataset is State(pose) 1). Y is the repeat (each simulation was repeated 3 times, hence there are 3 repeats per pose). Each directory contains the following sub-directories: 001.leap : Amber parameter and coordinate files; PDBs; ligands; leap commands 002.min : Minimisation stage 003.heat : Heating stage 004.equil: Equilibration stage 005.md : Production stage 006.analysis : Basic energy graphs 007.cpptraj: Contains only the file strip.md.nc (Amber trajectories stripped of water in netCDF format)
description: See Abelak_etal_Methods.pdf in 10.5281/zenodo.3465884 for details of how the data were produced. Funding and acknowledgments KKA was supported by a PhD studentship from the London Interdisciplinary Biosciences Consortium (LIDo) BBSRC Doctoral Training Partnership programme. The work presented here made use of Emerald, a GPU-accelerated High Performance Computer, made available by the Science and Engineering South Consortium operated in partnership with the STFC Rutherford-Appleton Laboratory.
DOI: 10.5281/zenodo.3483966
title: Molecular dynamics simulations of the interaction of mutant human CYP2J2 (R111A) with arachidonic acid (POSES 4-6)

description: <strong>Description of files in this dataset:</strong> <strong>MD_mutR111A_CYP2J2_AA_StateX_repeatY.zip</strong> : Series of zipped directories for molecular dynamics simulations of arachidonic acid in the active site of the R111A mutant CYP2J2. X is the docking pose number that constitutes the starting point of the simulation (the 6 lowest-energy poses from docking were selected as the starting points of the simulations - this dataset is State(pose) 1). Y is the repeat (each simulation was repeated 3 times, hence there are 3 repeats per pose). Each directory contains the following sub-directories: 001.leap : Amber parameter and coordinate files; PDBs; ligands; leap commands 002.min : Minimisation stage 003.heat : Heating stage 004.equil: Equilibration stage 005.md : Production stage 006.analysis : Basic energy graphs 007.cpptraj: Contains only the file strip.md.nc (Amber trajectories stripped of water in netCDF format)
description: See Abelak_etal_Methods.pdf in 10.5281/zenodo.3465884 for details of how the data were produced. Funding and acknowledgments KKA was supported by a PhD studentship from the London Interdisciplinary Biosciences Consortium (LIDo) BBSRC Doctoral Training Partnership programme. The work presented here made use of Emerald, a GPU-accelerated High Performance Computer, made available by the Science and Engineering South Consortium operated in partnership with the STFC Rutherford-Appleton Laboratory.
DOI: 10.21227/f91w-t226
title: Controller Design for Electrical Drives by Deep Reinforcement Learning - a Proof of Concept (Supplementary Material)

description: Supplementary Material for IEEE-TII Transaction Article "Controller Design for Electrical Drives by Deep Reinforcement Learning - a Proof of Concept"
DOI: 10.21227/xvv8-4e07
title: Controller Design for Electrical Drives by Deep Reinforcement Learning - a Proof of Concept (Supplementary Material)

description: Supplementary Material for IEEE-TII Transaction Article "Controller Design for Electrical Drives by Deep Reinforcement Learning - a Proof of Concept"
DOI: 10.5281/zenodo.3482942
title: Molecular dynamics simulations of the interaction of mutant human CYP2J2 (R117A) with arachidonic acid (POSES 1-4)

description: <strong>Description of files in this dataset:</strong> <strong>MD_mutR117A_CYP2J2_AA_StateX_repeatY.zip</strong> : Series of zipped directories for molecular dynamics simulations of arachidonic acid in the active site of the R117A mutant CYP2J2. X is the docking pose number that constitutes the starting point of the simulation (the 6 lowest-energy poses from docking were selected as the starting points of the simulations - this dataset is State(pose) 1). Y is the repeat (each simulation was repeated 3 times, hence there are 3 repeats per pose). Each directory contains the following sub-directories: 001.leap : Amber parameter and coordinate files; PDBs; ligands; leap commands 002.min : Minimisation stage 003.heat : Heating stage 004.equil: Equilibration stage 005.md : Production stage 006.analysis : Basic energy graphs 007.cpptraj: Contains only the file strip.md.nc (Amber trajectories stripped of water in netCDF format)
description: See Abelak_etal_Methods.pdf in 10.5281/zenodo.3465884 for details of how the data were produced. Funding and acknowledgments KKA was supported by a PhD studentship from the London Interdisciplinary Biosciences Consortium (LIDo) BBSRC Doctoral Training Partnership programme. The work presented here made use of Emerald, a GPU-accelerated High Performance Computer, made available by the Science and Engineering South Consortium operated in partnership with the STFC Rutherford-Appleton Laboratory.
DOI: 10.5281/zenodo.3482943
title: Molecular dynamics simulations of the interaction of mutant human CYP2J2 (R117A) with arachidonic acid (POSES 1-4)

description: <strong>Description of files in this dataset:</strong> <strong>MD_mutR117A_CYP2J2_AA_StateX_repeatY.zip</strong> : Series of zipped directories for molecular dynamics simulations of arachidonic acid in the active site of the R117A mutant CYP2J2. X is the docking pose number that constitutes the starting point of the simulation (the 6 lowest-energy poses from docking were selected as the starting points of the simulations - this dataset is State(pose) 1). Y is the repeat (each simulation was repeated 3 times, hence there are 3 repeats per pose). Each directory contains the following sub-directories: 001.leap : Amber parameter and coordinate files; PDBs; ligands; leap commands 002.min : Minimisation stage 003.heat : Heating stage 004.equil: Equilibration stage 005.md : Production stage 006.analysis : Basic energy graphs 007.cpptraj: Contains only the file strip.md.nc (Amber trajectories stripped of water in netCDF format)
description: See Abelak_etal_Methods.pdf in 10.5281/zenodo.3465884 for details of how the data were produced. Funding and acknowledgments KKA was supported by a PhD studentship from the London Interdisciplinary Biosciences Consortium (LIDo) BBSRC Doctoral Training Partnership programme. The work presented here made use of Emerald, a GPU-accelerated High Performance Computer, made available by the Science and Engineering South Consortium operated in partnership with the STFC Rutherford-Appleton Laboratory.
DOI: 10.5281/zenodo.3483492
title: Molecular dynamics simulations of the interaction of mutant human CYP2J2 (R117A) with arachidonic acid (POSES 5-6)

description: <strong>Description of files in this dataset:</strong> <strong>MD_mutR117A_CYP2J2_AA_StateX_repeatY.zip</strong> : Series of zipped directories for molecular dynamics simulations of arachidonic acid in the active site of the R117A mutant CYP2J2. X is the docking pose number that constitutes the starting point of the simulation (the 6 lowest-energy poses from docking were selected as the starting points of the simulations - this dataset is State(pose) 1). Y is the repeat (each simulation was repeated 3 times, hence there are 3 repeats per pose). Each directory contains the following sub-directories: 001.leap : Amber parameter and coordinate files; PDBs; ligands; leap commands 002.min : Minimisation stage 003.heat : Heating stage 004.equil: Equilibration stage 005.md : Production stage 006.analysis : Basic energy graphs 007.cpptraj: Contains only the file strip.md.nc (Amber trajectories stripped of water in netCDF format)
description: See Abelak_etal_Methods.pdf in 10.5281/zenodo.3465884 for details of how the data were produced. Funding and acknowledgments KKA was supported by a PhD studentship from the London Interdisciplinary Biosciences Consortium (LIDo) BBSRC Doctoral Training Partnership programme. The work presented here made use of Emerald, a GPU-accelerated High Performance Computer, made available by the Science and Engineering South Consortium operated in partnership with the STFC Rutherford-Appleton Laboratory.
DOI: 10.5281/zenodo.3483493
title: Molecular dynamics simulations of the interaction of mutant human CYP2J2 (R117A) with arachidonic acid (POSES 5-6)

description: <strong>Description of files in this dataset:</strong> <strong>MD_mutR117A_CYP2J2_AA_StateX_repeatY.zip</strong> : Series of zipped directories for molecular dynamics simulations of arachidonic acid in the active site of the R117A mutant CYP2J2. X is the docking pose number that constitutes the starting point of the simulation (the 6 lowest-energy poses from docking were selected as the starting points of the simulations - this dataset is State(pose) 1). Y is the repeat (each simulation was repeated 3 times, hence there are 3 repeats per pose). Each directory contains the following sub-directories: 001.leap : Amber parameter and coordinate files; PDBs; ligands; leap commands 002.min : Minimisation stage 003.heat : Heating stage 004.equil: Equilibration stage 005.md : Production stage 006.analysis : Basic energy graphs 007.cpptraj: Contains only the file strip.md.nc (Amber trajectories stripped of water in netCDF format)
description: See Abelak_etal_Methods.pdf in 10.5281/zenodo.3465884 for details of how the data were produced. Funding and acknowledgments KKA was supported by a PhD studentship from the London Interdisciplinary Biosciences Consortium (LIDo) BBSRC Doctoral Training Partnership programme. The work presented here made use of Emerald, a GPU-accelerated High Performance Computer, made available by the Science and Engineering South Consortium operated in partnership with the STFC Rutherford-Appleton Laboratory.
DOI: 10.5281/zenodo.3484029
title: Molecular dynamics simulations of the interaction of the double mutant human CYP2J2 (R117A and R111A) with arachidonic acid (POSES 1-3)

description: <strong>Description of files in this dataset:</strong> <strong>MD_mutR111A_R117A_CYP2J2_AA_StateX_repeatY.zip</strong> : Series of zipped directories for molecular dynamics simulations of arachidonic acid in the active site of the double R111A + R117A mutant CYP2J2. X is the docking pose number that constitutes the starting point of the simulation (the 6 lowest-energy poses from docking were selected as the starting points of the simulations - this dataset is State(pose) 1). Y is the repeat (each simulation was repeated 3 times, hence there are 3 repeats per pose). Each directory contains the following sub-directories: 001.leap : Amber parameter and coordinate files; PDBs; ligands; leap commands 002.min : Minimisation stage 003.heat : Heating stage 004.equil: Equilibration stage
description: See Abelak_etal_Methods.pdf in 10.5281/zenodo.3465884 for details of how the data were produced. Funding and acknowledgments KKA was supported by a PhD studentship from the London Interdisciplinary Biosciences Consortium (LIDo) BBSRC Doctoral Training Partnership programme. The work presented here made use of Emerald, a GPU-accelerated High Performance Computer, made available by the Science and Engineering South Consortium operated in partnership with the STFC Rutherford-Appleton Laboratory.
DOI: 10.5281/zenodo.3484028
title: Molecular dynamics simulations of the interaction of the double mutant human CYP2J2 (R117A and R111A) with arachidonic acid (POSES 1-3)

description: <strong>Description of files in this dataset:</strong> <strong>MD_mutR111A_R117A_CYP2J2_AA_StateX_repeatY.zip</strong> : Series of zipped directories for molecular dynamics simulations of arachidonic acid in the active site of the double R111A + R117A mutant CYP2J2. X is the docking pose number that constitutes the starting point of the simulation (the 6 lowest-energy poses from docking were selected as the starting points of the simulations - this dataset is State(pose) 1). Y is the repeat (each simulation was repeated 3 times, hence there are 3 repeats per pose). Each directory contains the following sub-directories: 001.leap : Amber parameter and coordinate files; PDBs; ligands; leap commands 002.min : Minimisation stage 003.heat : Heating stage 004.equil: Equilibration stage
description: See Abelak_etal_Methods.pdf in 10.5281/zenodo.3465884 for details of how the data were produced. Funding and acknowledgments KKA was supported by a PhD studentship from the London Interdisciplinary Biosciences Consortium (LIDo) BBSRC Doctoral Training Partnership programme. The work presented here made use of Emerald, a GPU-accelerated High Performance Computer, made available by the Science and Engineering South Consortium operated in partnership with the STFC Rutherford-Appleton Laboratory.
DOI: 10.5281/zenodo.3484123
title: Molecular dynamics simulations of the interaction of the double mutant human CYP2J2 (R117A and R111A) with arachidonic acid (POSES 4-6)

description: <strong>Description of files in this dataset:</strong> <strong>MD_mutR111A_R117A_CYP2J2_AA_StateX_repeatY.zip</strong> : Series of zipped directories for molecular dynamics simulations of arachidonic acid in the active site of the double R111A + R117A mutant CYP2J2. X is the docking pose number that constitutes the starting point of the simulation (the 6 lowest-energy poses from docking were selected as the starting points of the simulations - this dataset is State(pose) 1). Y is the repeat (each simulation was repeated 3 times, hence there are 3 repeats per pose). Each directory contains the following sub-directories: 001.leap : Amber parameter and coordinate files; PDBs; ligands; leap commands 002.min : Minimisation stage 003.heat : Heating stage 004.equil: Equilibration stage
description: See Abelak_etal_Methods.pdf in 10.5281/zenodo.3465884 for details of how the data were produced. Funding and acknowledgments KKA was supported by a PhD studentship from the London Interdisciplinary Biosciences Consortium (LIDo) BBSRC Doctoral Training Partnership programme. The work presented here made use of Emerald, a GPU-accelerated High Performance Computer, made available by the Science and Engineering South Consortium operated in partnership with the STFC Rutherford-Appleton Laboratory.
DOI: 10.5281/zenodo.3484124
title: Molecular dynamics simulations of the interaction of the double mutant human CYP2J2 (R117A and R111A) with arachidonic acid (POSES 4-6)

description: <strong>Description of files in this dataset:</strong> <strong>MD_mutR111A_R117A_CYP2J2_AA_StateX_repeatY.zip</strong> : Series of zipped directories for molecular dynamics simulations of arachidonic acid in the active site of the double R111A + R117A mutant CYP2J2. X is the docking pose number that constitutes the starting point of the simulation (the 6 lowest-energy poses from docking were selected as the starting points of the simulations - this dataset is State(pose) 1). Y is the repeat (each simulation was repeated 3 times, hence there are 3 repeats per pose). Each directory contains the following sub-directories: 001.leap : Amber parameter and coordinate files; PDBs; ligands; leap commands 002.min : Minimisation stage 003.heat : Heating stage 004.equil: Equilibration stage
description: See Abelak_etal_Methods.pdf in 10.5281/zenodo.3465884 for details of how the data were produced. Funding and acknowledgments KKA was supported by a PhD studentship from the London Interdisciplinary Biosciences Consortium (LIDo) BBSRC Doctoral Training Partnership programme. The work presented here made use of Emerald, a GPU-accelerated High Performance Computer, made available by the Science and Engineering South Consortium operated in partnership with the STFC Rutherford-Appleton Laboratory.
DOI: 10.5281/zenodo.3484436
title: Molecular dynamics simulations of the interaction of the quadruple mutant human CYP2J2 (R111A + R117A + R382A + R446A) with arachidonic acid (POSES 1-3)

description: <strong>Description of files in this dataset:</strong> <strong>MD_quadmut_CYP2J2_AA_StateX_repeatY.zip</strong> : Series of zipped directories for molecular dynamics simulations of arachidonic acid in the active site of the quadruple R111A + R117A+R382A+R446A) mutant CYP2J2. X is the docking pose number that constitutes the starting point of the simulation (the 6 lowest-energy poses from docking were selected as the starting points of the simulations - this dataset is State(pose) 1). Y is the repeat (each simulation was repeated 3 times, hence there are 3 repeats per pose). Each directory contains the following sub-directories: 001.leap : Amber parameter and coordinate files; PDBs; ligands; leap commands 002.min : Minimisation stage 003.heat : Heating stage 004.equil: Equilibration stage
description: See Abelak_etal_Methods.pdf in 10.5281/zenodo.3465884 for details of how the data were produced. Funding and acknowledgments KKA was supported by a PhD studentship from the London Interdisciplinary Biosciences Consortium (LIDo) BBSRC Doctoral Training Partnership programme. The work presented here made use of Emerald, a GPU-accelerated High Performance Computer, made available by the Science and Engineering South Consortium operated in partnership with the STFC Rutherford-Appleton Laboratory.
DOI: 10.5281/zenodo.3484437
title: Molecular dynamics simulations of the interaction of the quadruple mutant human CYP2J2 (R111A + R117A + R382A + R446A) with arachidonic acid (POSES 1-3)

description: <strong>Description of files in this dataset:</strong> <strong>MD_quadmut_CYP2J2_AA_StateX_repeatY.zip</strong> : Series of zipped directories for molecular dynamics simulations of arachidonic acid in the active site of the quadruple R111A + R117A+R382A+R446A) mutant CYP2J2. X is the docking pose number that constitutes the starting point of the simulation (the 6 lowest-energy poses from docking were selected as the starting points of the simulations - this dataset is State(pose) 1). Y is the repeat (each simulation was repeated 3 times, hence there are 3 repeats per pose). Each directory contains the following sub-directories: 001.leap : Amber parameter and coordinate files; PDBs; ligands; leap commands 002.min : Minimisation stage 003.heat : Heating stage 004.equil: Equilibration stage
description: See Abelak_etal_Methods.pdf in 10.5281/zenodo.3465884 for details of how the data were produced. Funding and acknowledgments KKA was supported by a PhD studentship from the London Interdisciplinary Biosciences Consortium (LIDo) BBSRC Doctoral Training Partnership programme. The work presented here made use of Emerald, a GPU-accelerated High Performance Computer, made available by the Science and Engineering South Consortium operated in partnership with the STFC Rutherford-Appleton Laboratory.